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/hsa-miR-34a-5p-d22b7feb/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/hsa-miR-34a-5p-d22b7feb/inputs/seq.fa: 1 curr_seq: _UGGCAGUGUCUUAGCUGGUUGU_ chainIds_rna: _A_, chainIds_protein: __ chainId: A, chainSeq: UGGCAGUGUCUUAGCUGGUUGU 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 22 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: 115 n_atoms_counter: 115 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 RNAStructure::secondStrcWeight = 1.000000 chain: 1: _...((((......))))....._ nucl1: 6, chain1: 0, <---> nucl2: 13, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 6, chainIndex_2: 0, nuclIndex_2: 13 nucl1: 5, chain1: 0, <---> nucl2: 14, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 5, chainIndex_2: 0, nuclIndex_2: 14 nucl1: 4, chain1: 0, <---> nucl2: 15, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 4, chainIndex_2: 0, nuclIndex_2: 15 nucl1: 3, chain1: 0, <---> nucl2: 16, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 3, chainIndex_2: 0, nuclIndex_2: 16 RNAStructure::tertiaryStrcWeight = 1.000000 EntireStructure::rnaStruct limitingSphereRadius : 22.000000 DONE before calcCenterOfMass(); after calcCenterOfMass(); before calcTotalEnergy(); after calcTotalEnergy(); after entireStruct->initialize(input) leaving: void SimulatedAnnealing::chooseTypeOfChain(struct InputParam input) number of iterations = 8000000 trajectory write in every 16000 iterations after each trajectory write attempt of changing replicas will be done replica Temperature = 0.900 successfully initiated initiating replica nr: 2 before entireStruct->initialize(input) file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/hsa-miR-34a-5p-d22b7feb/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/hsa-miR-34a-5p-d22b7feb/inputs/seq.fa: 1 curr_seq: _UGGCAGUGUCUUAGCUGGUUGU_ chainIds_rna: _A_, chainIds_protein: __ chainId: A, chainSeq: UGGCAGUGUCUUAGCUGGUUGU 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 22 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: 115 n_atoms_counter: 115 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 RNAStructure::secondStrcWeight = 1.000000 chain: 1: _...((((......))))....._ nucl1: 6, chain1: 0, <---> nucl2: 13, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 6, chainIndex_2: 0, nuclIndex_2: 13 nucl1: 5, chain1: 0, <---> nucl2: 14, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 5, chainIndex_2: 0, nuclIndex_2: 14 nucl1: 4, chain1: 0, <---> nucl2: 15, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 4, chainIndex_2: 0, nuclIndex_2: 15 nucl1: 3, chain1: 0, <---> nucl2: 16, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 3, chainIndex_2: 0, nuclIndex_2: 16 RNAStructure::tertiaryStrcWeight = 1.000000 EntireStructure::rnaStruct limitingSphereRadius : 22.000000 DONE before calcCenterOfMass(); after calcCenterOfMass(); before calcTotalEnergy(); after calcTotalEnergy(); after entireStruct->initialize(input) leaving: void SimulatedAnnealing::chooseTypeOfChain(struct InputParam input) number of iterations = 8000000 trajectory write in every 16000 iterations after each trajectory write attempt of changing replicas will be done replica Temperature = 0.950 successfully initiated initiating replica nr: 3 before entireStruct->initialize(input) file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/hsa-miR-34a-5p-d22b7feb/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/hsa-miR-34a-5p-d22b7feb/inputs/seq.fa: 1 curr_seq: _UGGCAGUGUCUUAGCUGGUUGU_ chainIds_rna: _A_, chainIds_protein: __ chainId: A, chainSeq: UGGCAGUGUCUUAGCUGGUUGU 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 22 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: 115 n_atoms_counter: 115 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 RNAStructure::secondStrcWeight = 1.000000 chain: 1: _...((((......))))....._ nucl1: 6, chain1: 0, <---> nucl2: 13, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 6, chainIndex_2: 0, nuclIndex_2: 13 nucl1: 5, chain1: 0, <---> nucl2: 14, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 5, chainIndex_2: 0, nuclIndex_2: 14 nucl1: 4, chain1: 0, <---> nucl2: 15, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 4, chainIndex_2: 0, nuclIndex_2: 15 nucl1: 3, chain1: 0, <---> nucl2: 16, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 3, chainIndex_2: 0, nuclIndex_2: 16 RNAStructure::tertiaryStrcWeight = 1.000000 EntireStructure::rnaStruct limitingSphereRadius : 22.000000 DONE before calcCenterOfMass(); after calcCenterOfMass(); before calcTotalEnergy(); after calcTotalEnergy(); after entireStruct->initialize(input) leaving: void SimulatedAnnealing::chooseTypeOfChain(struct InputParam input) number of iterations = 8000000 trajectory write in every 16000 iterations after each trajectory write attempt of changing replicas will be done replica Temperature = 1.000 successfully initiated initiating replica nr: 4 before entireStruct->initialize(input) file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/hsa-miR-34a-5p-d22b7feb/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/hsa-miR-34a-5p-d22b7feb/inputs/seq.fa: 1 curr_seq: _UGGCAGUGUCUUAGCUGGUUGU_ chainIds_rna: _A_, chainIds_protein: __ chainId: A, chainSeq: UGGCAGUGUCUUAGCUGGUUGU 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 22 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: 115 n_atoms_counter: 115 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 RNAStructure::secondStrcWeight = 1.000000 chain: 1: _...((((......))))....._ nucl1: 6, chain1: 0, <---> nucl2: 13, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 6, chainIndex_2: 0, nuclIndex_2: 13 nucl1: 5, chain1: 0, <---> nucl2: 14, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 5, chainIndex_2: 0, nuclIndex_2: 14 nucl1: 4, chain1: 0, <---> nucl2: 15, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 4, chainIndex_2: 0, nuclIndex_2: 15 nucl1: 3, chain1: 0, <---> nucl2: 16, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 3, chainIndex_2: 0, nuclIndex_2: 16 RNAStructure::tertiaryStrcWeight = 1.000000 EntireStructure::rnaStruct limitingSphereRadius : 22.000000 DONE before calcCenterOfMass(); after calcCenterOfMass(); before calcTotalEnergy(); after calcTotalEnergy(); after entireStruct->initialize(input) leaving: void SimulatedAnnealing::chooseTypeOfChain(struct InputParam input) number of iterations = 8000000 trajectory write in every 16000 iterations after each trajectory write attempt of changing replicas will be done replica Temperature = 1.050 successfully initiated initiating replica nr: 5 before entireStruct->initialize(input) file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/hsa-miR-34a-5p-d22b7feb/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/hsa-miR-34a-5p-d22b7feb/inputs/seq.fa: 1 curr_seq: _UGGCAGUGUCUUAGCUGGUUGU_ chainIds_rna: _A_, chainIds_protein: __ chainId: A, chainSeq: UGGCAGUGUCUUAGCUGGUUGU 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 22 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: 115 n_atoms_counter: 115 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 RNAStructure::secondStrcWeight = 1.000000 chain: 1: _...((((......))))....._ nucl1: 6, chain1: 0, <---> nucl2: 13, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 6, chainIndex_2: 0, nuclIndex_2: 13 nucl1: 5, chain1: 0, <---> nucl2: 14, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 5, chainIndex_2: 0, nuclIndex_2: 14 nucl1: 4, chain1: 0, <---> nucl2: 15, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 4, chainIndex_2: 0, nuclIndex_2: 15 nucl1: 3, chain1: 0, <---> nucl2: 16, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 3, chainIndex_2: 0, nuclIndex_2: 16 RNAStructure::tertiaryStrcWeight = 1.000000 EntireStructure::rnaStruct limitingSphereRadius : 22.000000 DONE before calcCenterOfMass(); after calcCenterOfMass(); before calcTotalEnergy(); after calcTotalEnergy(); after entireStruct->initialize(input) leaving: void SimulatedAnnealing::chooseTypeOfChain(struct InputParam input) number of iterations = 8000000 trajectory write in every 16000 iterations after each trajectory write attempt of changing replicas will be done replica Temperature = 1.100 successfully initiated initiating replica nr: 6 before entireStruct->initialize(input) file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/hsa-miR-34a-5p-d22b7feb/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/hsa-miR-34a-5p-d22b7feb/inputs/seq.fa: 1 curr_seq: _UGGCAGUGUCUUAGCUGGUUGU_ chainIds_rna: _A_, chainIds_protein: __ chainId: A, chainSeq: UGGCAGUGUCUUAGCUGGUUGU 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 22 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: 115 n_atoms_counter: 115 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 RNAStructure::secondStrcWeight = 1.000000 chain: 1: _...((((......))))....._ nucl1: 6, chain1: 0, <---> nucl2: 13, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 6, chainIndex_2: 0, nuclIndex_2: 13 nucl1: 5, chain1: 0, <---> nucl2: 14, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 5, chainIndex_2: 0, nuclIndex_2: 14 nucl1: 4, chain1: 0, <---> nucl2: 15, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 4, chainIndex_2: 0, nuclIndex_2: 15 nucl1: 3, chain1: 0, <---> nucl2: 16, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 3, chainIndex_2: 0, nuclIndex_2: 16 RNAStructure::tertiaryStrcWeight = 1.000000 EntireStructure::rnaStruct limitingSphereRadius : 22.000000 DONE before calcCenterOfMass(); after calcCenterOfMass(); before calcTotalEnergy(); after calcTotalEnergy(); after entireStruct->initialize(input) leaving: void SimulatedAnnealing::chooseTypeOfChain(struct InputParam input) number of iterations = 8000000 trajectory write in every 16000 iterations after each trajectory write attempt of changing replicas will be done replica Temperature = 1.150 successfully initiated initiating replica nr: 7 before entireStruct->initialize(input) file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/hsa-miR-34a-5p-d22b7feb/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/hsa-miR-34a-5p-d22b7feb/inputs/seq.fa: 1 curr_seq: _UGGCAGUGUCUUAGCUGGUUGU_ chainIds_rna: _A_, chainIds_protein: __ chainId: A, chainSeq: UGGCAGUGUCUUAGCUGGUUGU 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 22 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: 115 n_atoms_counter: 115 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 RNAStructure::secondStrcWeight = 1.000000 chain: 1: _...((((......))))....._ nucl1: 6, chain1: 0, <---> nucl2: 13, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 6, chainIndex_2: 0, nuclIndex_2: 13 nucl1: 5, chain1: 0, <---> nucl2: 14, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 5, chainIndex_2: 0, nuclIndex_2: 14 nucl1: 4, chain1: 0, <---> nucl2: 15, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 4, chainIndex_2: 0, nuclIndex_2: 15 nucl1: 3, chain1: 0, <---> nucl2: 16, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 3, chainIndex_2: 0, nuclIndex_2: 16 RNAStructure::tertiaryStrcWeight = 1.000000 EntireStructure::rnaStruct limitingSphereRadius : 22.000000 DONE before calcCenterOfMass(); after calcCenterOfMass(); before calcTotalEnergy(); after calcTotalEnergy(); after entireStruct->initialize(input) leaving: void SimulatedAnnealing::chooseTypeOfChain(struct InputParam input) number of iterations = 8000000 trajectory write in every 16000 iterations after each trajectory write attempt of changing replicas will be done replica Temperature = 1.200 successfully initiated initiating replica nr: 8 before entireStruct->initialize(input) file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/hsa-miR-34a-5p-d22b7feb/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/hsa-miR-34a-5p-d22b7feb/inputs/seq.fa: 1 curr_seq: _UGGCAGUGUCUUAGCUGGUUGU_ chainIds_rna: _A_, chainIds_protein: __ chainId: A, chainSeq: UGGCAGUGUCUUAGCUGGUUGU 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 22 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: 115 n_atoms_counter: 115 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 RNAStructure::secondStrcWeight = 1.000000 chain: 1: _...((((......))))....._ nucl1: 6, chain1: 0, <---> nucl2: 13, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 6, chainIndex_2: 0, nuclIndex_2: 13 nucl1: 5, chain1: 0, <---> nucl2: 14, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 5, chainIndex_2: 0, nuclIndex_2: 14 nucl1: 4, chain1: 0, <---> nucl2: 15, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 4, chainIndex_2: 0, nuclIndex_2: 15 nucl1: 3, chain1: 0, <---> nucl2: 16, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 3, chainIndex_2: 0, nuclIndex_2: 16 RNAStructure::tertiaryStrcWeight = 1.000000 EntireStructure::rnaStruct limitingSphereRadius : 22.000000 DONE before calcCenterOfMass(); after calcCenterOfMass(); before calcTotalEnergy(); after calcTotalEnergy(); after entireStruct->initialize(input) leaving: void SimulatedAnnealing::chooseTypeOfChain(struct InputParam input) number of iterations = 8000000 trajectory write in every 16000 iterations after each trajectory write attempt of changing replicas will be done replica Temperature = 1.250 successfully initiated initiating replica nr: 9 before entireStruct->initialize(input) file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/hsa-miR-34a-5p-d22b7feb/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/hsa-miR-34a-5p-d22b7feb/inputs/seq.fa: 1 curr_seq: _UGGCAGUGUCUUAGCUGGUUGU_ chainIds_rna: _A_, chainIds_protein: __ chainId: A, chainSeq: UGGCAGUGUCUUAGCUGGUUGU 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 22 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: 115 n_atoms_counter: 115 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 RNAStructure::secondStrcWeight = 1.000000 chain: 1: _...((((......))))....._ nucl1: 6, chain1: 0, <---> nucl2: 13, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 6, chainIndex_2: 0, nuclIndex_2: 13 nucl1: 5, chain1: 0, <---> nucl2: 14, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 5, chainIndex_2: 0, nuclIndex_2: 14 nucl1: 4, chain1: 0, <---> nucl2: 15, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 4, chainIndex_2: 0, nuclIndex_2: 15 nucl1: 3, chain1: 0, <---> nucl2: 16, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 3, chainIndex_2: 0, nuclIndex_2: 16 RNAStructure::tertiaryStrcWeight = 1.000000 EntireStructure::rnaStruct limitingSphereRadius : 22.000000 DONE before calcCenterOfMass(); after calcCenterOfMass(); before calcTotalEnergy(); after calcTotalEnergy(); after entireStruct->initialize(input) leaving: void SimulatedAnnealing::chooseTypeOfChain(struct InputParam input) number of iterations = 8000000 trajectory write in every 16000 iterations after each trajectory write attempt of changing replicas will be done replica Temperature = 1.300 successfully initiated initiating replica nr: 10 before entireStruct->initialize(input) file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/hsa-miR-34a-5p-d22b7feb/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/hsa-miR-34a-5p-d22b7feb/inputs/seq.fa: 1 curr_seq: _UGGCAGUGUCUUAGCUGGUUGU_ chainIds_rna: _A_, chainIds_protein: __ chainId: A, chainSeq: UGGCAGUGUCUUAGCUGGUUGU 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 22 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: 115 n_atoms_counter: 115 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 RNAStructure::secondStrcWeight = 1.000000 chain: 1: _...((((......))))....._ nucl1: 6, chain1: 0, <---> nucl2: 13, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 6, chainIndex_2: 0, nuclIndex_2: 13 nucl1: 5, chain1: 0, <---> nucl2: 14, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 5, chainIndex_2: 0, nuclIndex_2: 14 nucl1: 4, chain1: 0, <---> nucl2: 15, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 4, chainIndex_2: 0, nuclIndex_2: 15 nucl1: 3, chain1: 0, <---> nucl2: 16, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 3, chainIndex_2: 0, nuclIndex_2: 16 RNAStructure::tertiaryStrcWeight = 1.000000 EntireStructure::rnaStruct limitingSphereRadius : 22.000000 DONE before calcCenterOfMass(); after calcCenterOfMass(); before calcTotalEnergy(); after calcTotalEnergy(); after entireStruct->initialize(input) leaving: void SimulatedAnnealing::chooseTypeOfChain(struct InputParam input) number of iterations = 8000000 trajectory write in every 16000 iterations after each trajectory write attempt of changing replicas will be done replica Temperature = 1.350 successfully initiated .calculating program compiled for parallel execution of replicas in Replica Exchange MC method program can utilize maximum as many CPU cores as replicas, in this case: 10 ================================== temp. level: 1, replica: 1 ===================================== Write number: 1 Temperature: 0.900000 Total energy: 23.478045 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: 23.478045 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -84.155766 (E_RNA) where: Base-Base interactions energy: -2.281 where: short stacking energy: -2.281 Base-Backbone interact. energy: -0.000 local terms energy: -81.874810 where: bonds (distance) C4'-P energy: -21.375 bonds (distance) P-C4' energy: -20.577 flat angles C4'-P-C4' energy: -16.153 flat angles P-C4'-P energy: -18.477 tors. eta vs tors. theta energy: -5.293 Dist. restrs. and SS energy: 107.634 (S_DIST_RNA) chem. 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: 23.478045 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: 23.478045 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -84.155766 (E_RNA) where: Base-Base interactions energy: -2.281 where: short stacking energy: -2.281 Base-Backbone interact. energy: -0.000 local terms energy: -81.874810 where: bonds (distance) C4'-P energy: -21.375 bonds (distance) P-C4' energy: -20.577 flat angles C4'-P-C4' energy: -16.153 flat angles P-C4'-P energy: -18.477 tors. eta vs tors. theta energy: -5.293 Dist. restrs. and SS energy: 107.634 (S_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: 23.478045 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: 23.478045 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -84.155766 (E_RNA) where: Base-Base interactions energy: -2.281 where: short stacking energy: -2.281 Base-Backbone interact. energy: -0.000 local terms energy: -81.874810 where: bonds (distance) C4'-P energy: -21.375 bonds (distance) P-C4' energy: -20.577 flat angles C4'-P-C4' energy: -16.153 flat angles P-C4'-P energy: -18.477 tors. eta vs tors. theta energy: -5.293 Dist. restrs. and SS energy: 107.634 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 1 Temperature: 1.050000 Total energy: 23.478045 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: 23.478045 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -84.155766 (E_RNA) where: Base-Base interactions energy: -2.281 where: short stacking energy: -2.281 Base-Backbone interact. energy: -0.000 local terms energy: -81.874810 where: bonds (distance) C4'-P energy: -21.375 bonds (distance) P-C4' energy: -20.577 flat angles C4'-P-C4' energy: -16.153 flat angles P-C4'-P energy: -18.477 tors. eta vs tors. theta energy: -5.293 Dist. restrs. and SS energy: 107.634 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 1 Temperature: 1.100000 Total energy: 23.478045 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: 23.478045 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -84.155766 (E_RNA) where: Base-Base interactions energy: -2.281 where: short stacking energy: -2.281 Base-Backbone interact. energy: -0.000 local terms energy: -81.874810 where: bonds (distance) C4'-P energy: -21.375 bonds (distance) P-C4' energy: -20.577 flat angles C4'-P-C4' energy: -16.153 flat angles P-C4'-P energy: -18.477 tors. eta vs tors. theta energy: -5.293 Dist. restrs. and SS energy: 107.634 (S_DIST_RNA) chem. 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: 23.478045 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: 23.478045 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -84.155766 (E_RNA) where: Base-Base interactions energy: -2.281 where: short stacking energy: -2.281 Base-Backbone interact. energy: -0.000 local terms energy: -81.874810 where: bonds (distance) C4'-P energy: -21.375 bonds (distance) P-C4' energy: -20.577 flat angles C4'-P-C4' energy: -16.153 flat angles P-C4'-P energy: -18.477 tors. eta vs tors. theta energy: -5.293 Dist. restrs. and SS energy: 107.634 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 1 Temperature: 1.200000 Total energy: 23.478045 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: 23.478045 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -84.155766 (E_RNA) where: Base-Base interactions energy: -2.281 where: short stacking energy: -2.281 Base-Backbone interact. energy: -0.000 local terms energy: -81.874810 where: bonds (distance) C4'-P energy: -21.375 bonds (distance) P-C4' energy: -20.577 flat angles C4'-P-C4' energy: -16.153 flat angles P-C4'-P energy: -18.477 tors. eta vs tors. theta energy: -5.293 Dist. restrs. and SS energy: 107.634 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 1 Temperature: 1.250000 Total energy: 23.478045 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: 23.478045 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -84.155766 (E_RNA) where: Base-Base interactions energy: -2.281 where: short stacking energy: -2.281 Base-Backbone interact. energy: -0.000 local terms energy: -81.874810 where: bonds (distance) C4'-P energy: -21.375 bonds (distance) P-C4' energy: -20.577 flat angles C4'-P-C4' energy: -16.153 flat angles P-C4'-P energy: -18.477 tors. eta vs tors. theta energy: -5.293 Dist. restrs. and SS energy: 107.634 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 1 Temperature: 1.300000 Total energy: 23.478045 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: 23.478045 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -84.155766 (E_RNA) where: Base-Base interactions energy: -2.281 where: short stacking energy: -2.281 Base-Backbone interact. energy: -0.000 local terms energy: -81.874810 where: bonds (distance) C4'-P energy: -21.375 bonds (distance) P-C4' energy: -20.577 flat angles C4'-P-C4' energy: -16.153 flat angles P-C4'-P energy: -18.477 tors. eta vs tors. theta energy: -5.293 Dist. restrs. and SS energy: 107.634 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 1 Temperature: 1.350000 Total energy: 23.478045 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: 23.478045 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -84.155766 (E_RNA) where: Base-Base interactions energy: -2.281 where: short stacking energy: -2.281 Base-Backbone interact. energy: -0.000 local terms energy: -81.874810 where: bonds (distance) C4'-P energy: -21.375 bonds (distance) P-C4' energy: -20.577 flat angles C4'-P-C4' energy: -16.153 flat angles P-C4'-P energy: -18.477 tors. eta vs tors. theta energy: -5.293 Dist. restrs. and SS energy: 107.634 (S_DIST_RNA) chem. 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: -175.122212 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -175.122212 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -175.386832 (E_RNA) where: Base-Base interactions energy: -107.520 where: short stacking energy: -46.156 Base-Backbone interact. energy: -0.182 local terms energy: -67.685321 where: bonds (distance) C4'-P energy: -17.516 bonds (distance) P-C4' energy: -16.309 flat angles C4'-P-C4' energy: -15.670 flat angles P-C4'-P energy: -8.142 tors. eta vs tors. theta energy: -10.048 Dist. restrs. and SS energy: 0.265 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 2 Temperature: 0.950000 Total energy: -175.412755 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -175.412755 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -175.441813 (E_RNA) where: Base-Base interactions energy: -107.475 where: short stacking energy: -60.466 Base-Backbone interact. energy: -0.148 local terms energy: -67.819414 where: bonds (distance) C4'-P energy: -13.391 bonds (distance) P-C4' energy: -16.135 flat angles C4'-P-C4' energy: -13.045 flat angles P-C4'-P energy: -12.192 tors. eta vs tors. theta energy: -13.057 Dist. restrs. and SS energy: 0.029 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 2 Temperature: 1.000000 Total energy: -178.912725 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -178.912725 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -179.356817 (E_RNA) where: Base-Base interactions energy: -123.637 where: short stacking energy: -55.859 Base-Backbone interact. energy: -0.648 local terms energy: -55.071954 where: bonds (distance) C4'-P energy: -13.017 bonds (distance) P-C4' energy: -13.519 flat angles C4'-P-C4' energy: -11.922 flat angles P-C4'-P energy: -6.595 tors. eta vs tors. theta energy: -10.019 Dist. restrs. and SS energy: 0.444 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 2 Temperature: 1.050000 Total energy: -129.793015 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -129.793015 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -131.669501 (E_RNA) where: Base-Base interactions energy: -69.979 where: short stacking energy: -43.712 Base-Backbone interact. energy: -0.301 local terms energy: -61.389834 where: bonds (distance) C4'-P energy: -11.497 bonds (distance) P-C4' energy: -18.796 flat angles C4'-P-C4' energy: -10.002 flat angles P-C4'-P energy: -6.147 tors. eta vs tors. theta energy: -14.948 Dist. restrs. and SS energy: 1.876 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 2 Temperature: 1.100000 Total energy: -147.439404 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -147.439404 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -147.642254 (E_RNA) where: Base-Base interactions energy: -98.639 where: short stacking energy: -33.263 Base-Backbone interact. energy: -0.287 local terms energy: -48.715651 where: bonds (distance) C4'-P energy: -11.062 bonds (distance) P-C4' energy: -12.399 flat angles C4'-P-C4' energy: -16.087 flat angles P-C4'-P energy: -7.025 tors. eta vs tors. theta energy: -2.144 Dist. restrs. and SS energy: 0.203 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 2 Temperature: 1.150000 Total energy: -153.641376 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -153.641376 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -153.691421 (E_RNA) where: Base-Base interactions energy: -85.179 where: short stacking energy: -42.367 Base-Backbone interact. energy: -0.174 local terms energy: -68.338523 where: bonds (distance) C4'-P energy: -15.243 bonds (distance) P-C4' energy: -18.880 flat angles C4'-P-C4' energy: -14.660 flat angles P-C4'-P energy: -12.588 tors. eta vs tors. theta energy: -6.967 Dist. restrs. and SS energy: 0.050 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 2 Temperature: 1.200000 Total energy: -165.883549 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -165.883549 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -165.924582 (E_RNA) where: Base-Base interactions energy: -104.429 where: short stacking energy: -46.530 Base-Backbone interact. energy: -1.061 local terms energy: -60.434413 where: bonds (distance) C4'-P energy: -5.938 bonds (distance) P-C4' energy: -17.238 flat angles C4'-P-C4' energy: -15.714 flat angles P-C4'-P energy: -9.508 tors. eta vs tors. theta energy: -12.036 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: 8, replica: 8 ===================================== Write number: 2 Temperature: 1.250000 Total energy: -174.681744 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -174.681744 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -174.742760 (E_RNA) where: Base-Base interactions energy: -113.954 where: short stacking energy: -45.874 Base-Backbone interact. energy: -0.168 local terms energy: -60.620581 where: bonds (distance) C4'-P energy: -12.333 bonds (distance) P-C4' energy: -10.753 flat angles C4'-P-C4' energy: -15.593 flat angles P-C4'-P energy: -9.087 tors. eta vs tors. theta energy: -12.854 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: 9, replica: 9 ===================================== Write number: 2 Temperature: 1.300000 Total energy: -162.435705 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -162.435705 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -162.451969 (E_RNA) where: Base-Base interactions energy: -104.614 where: short stacking energy: -47.307 Base-Backbone interact. energy: -0.675 local terms energy: -57.163237 where: bonds (distance) C4'-P energy: -13.023 bonds (distance) P-C4' energy: -13.714 flat angles C4'-P-C4' energy: -14.409 flat angles P-C4'-P energy: -9.109 tors. eta vs tors. theta energy: -6.909 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: 10 ===================================== Write number: 2 Temperature: 1.350000 Total energy: -114.799274 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -114.799274 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -115.783673 (E_RNA) where: Base-Base interactions energy: -67.789 where: short stacking energy: -35.574 Base-Backbone interact. energy: -0.076 local terms energy: -47.918383 where: bonds (distance) C4'-P energy: -13.974 bonds (distance) P-C4' energy: -14.335 flat angles C4'-P-C4' energy: -7.504 flat angles P-C4'-P energy: -6.488 tors. eta vs tors. theta energy: -5.618 Dist. restrs. and SS energy: 0.984 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 3 Temperature: 0.900000 Total energy: -198.078496 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -198.078496 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -198.112195 (E_RNA) where: Base-Base interactions energy: -131.295 where: short stacking energy: -57.886 Base-Backbone interact. energy: -0.085 local terms energy: -66.732113 where: bonds (distance) C4'-P energy: -12.622 bonds (distance) P-C4' energy: -12.910 flat angles C4'-P-C4' energy: -16.112 flat angles P-C4'-P energy: -10.369 tors. eta vs tors. theta energy: -14.719 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: 3 Temperature: 0.950000 Total energy: -219.850743 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -219.850743 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -220.447255 (E_RNA) where: Base-Base interactions energy: -145.414 where: short stacking energy: -69.815 Base-Backbone interact. energy: -0.627 local terms energy: -74.406441 where: bonds (distance) C4'-P energy: -15.335 bonds (distance) P-C4' energy: -15.718 flat angles C4'-P-C4' energy: -15.521 flat angles P-C4'-P energy: -10.880 tors. eta vs tors. theta energy: -16.952 Dist. restrs. and SS energy: 0.597 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 3 Temperature: 1.000000 Total energy: -236.451563 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -236.451563 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -236.665723 (E_RNA) where: Base-Base interactions energy: -155.031 where: short stacking energy: -71.997 Base-Backbone interact. energy: -0.665 local terms energy: -80.970254 where: bonds (distance) C4'-P energy: -14.481 bonds (distance) P-C4' energy: -17.034 flat angles C4'-P-C4' energy: -16.083 flat angles P-C4'-P energy: -11.637 tors. eta vs tors. theta energy: -21.736 Dist. restrs. and SS energy: 0.214 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 3 Temperature: 1.050000 Total energy: -162.856723 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -162.856723 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -163.472220 (E_RNA) where: Base-Base interactions energy: -100.964 where: short stacking energy: -53.237 Base-Backbone interact. energy: 0.631 local terms energy: -63.138985 where: bonds (distance) C4'-P energy: -14.386 bonds (distance) P-C4' energy: -14.055 flat angles C4'-P-C4' energy: -12.587 flat angles P-C4'-P energy: -11.087 tors. eta vs tors. theta energy: -11.024 Dist. restrs. and SS energy: 0.615 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 3 Temperature: 1.100000 Total energy: -137.404850 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -137.404850 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -139.167718 (E_RNA) where: Base-Base interactions energy: -78.455 where: short stacking energy: -44.059 Base-Backbone interact. energy: 0.461 local terms energy: -61.173564 where: bonds (distance) C4'-P energy: -12.529 bonds (distance) P-C4' energy: -11.757 flat angles C4'-P-C4' energy: -16.754 flat angles P-C4'-P energy: -10.501 tors. eta vs tors. theta energy: -9.632 Dist. restrs. and SS energy: 1.763 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 3 Temperature: 1.150000 Total energy: -167.295817 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -167.295817 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -167.610187 (E_RNA) where: Base-Base interactions energy: -95.742 where: short stacking energy: -48.039 Base-Backbone interact. energy: -0.025 local terms energy: -71.843772 where: bonds (distance) C4'-P energy: -15.703 bonds (distance) P-C4' energy: -15.607 flat angles C4'-P-C4' energy: -16.791 flat angles P-C4'-P energy: -6.981 tors. eta vs tors. theta energy: -16.762 Dist. restrs. and SS energy: 0.314 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 3 Temperature: 1.200000 Total energy: -166.881888 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -166.881888 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -166.915159 (E_RNA) where: Base-Base interactions energy: -105.227 where: short stacking energy: -46.931 Base-Backbone interact. energy: 0.003 local terms energy: -61.691096 where: bonds (distance) C4'-P energy: -14.214 bonds (distance) P-C4' energy: -11.244 flat angles C4'-P-C4' energy: -14.572 flat angles P-C4'-P energy: -8.739 tors. eta vs tors. theta energy: -12.923 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: 9 ===================================== Write number: 3 Temperature: 1.250000 Total energy: -164.576772 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -164.576772 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -164.604798 (E_RNA) where: Base-Base interactions energy: -100.879 where: short stacking energy: -44.569 Base-Backbone interact. energy: -0.146 local terms energy: -63.580064 where: bonds (distance) C4'-P energy: -15.832 bonds (distance) P-C4' energy: -14.375 flat angles C4'-P-C4' energy: -13.591 flat angles P-C4'-P energy: -11.047 tors. eta vs tors. theta energy: -8.736 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: 8 ===================================== Write number: 3 Temperature: 1.300000 Total energy: -160.819444 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -160.819444 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -161.831404 (E_RNA) where: Base-Base interactions energy: -109.177 where: short stacking energy: -42.971 Base-Backbone interact. energy: -0.189 local terms energy: -52.466198 where: bonds (distance) C4'-P energy: -9.948 bonds (distance) P-C4' energy: -15.497 flat angles C4'-P-C4' energy: -11.603 flat angles P-C4'-P energy: -6.438 tors. eta vs tors. theta energy: -8.979 Dist. restrs. and SS energy: 1.012 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 3 Temperature: 1.350000 Total energy: -153.875373 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -153.875373 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -154.004013 (E_RNA) where: Base-Base interactions energy: -104.420 where: short stacking energy: -43.745 Base-Backbone interact. energy: -0.682 local terms energy: -48.902674 where: bonds (distance) C4'-P energy: -7.104 bonds (distance) P-C4' energy: -10.007 flat angles C4'-P-C4' energy: -11.712 flat angles P-C4'-P energy: -8.472 tors. eta vs tors. theta energy: -11.608 Dist. restrs. and SS energy: 0.129 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 4 Temperature: 0.900000 Total energy: -197.882309 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -197.882309 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -197.984244 (E_RNA) where: Base-Base interactions energy: -125.964 where: short stacking energy: -62.685 Base-Backbone interact. energy: -0.094 local terms energy: -71.926927 where: bonds (distance) C4'-P energy: -12.081 bonds (distance) P-C4' energy: -11.916 flat angles C4'-P-C4' energy: -17.906 flat angles P-C4'-P energy: -10.414 tors. eta vs tors. theta energy: -19.611 Dist. restrs. and SS energy: 0.102 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 4 Temperature: 0.950000 Total energy: -221.174539 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -221.174539 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -221.378834 (E_RNA) where: Base-Base interactions energy: -144.734 where: short stacking energy: -58.814 Base-Backbone interact. energy: -0.474 local terms energy: -76.170545 where: bonds (distance) C4'-P energy: -15.290 bonds (distance) P-C4' energy: -17.240 flat angles C4'-P-C4' energy: -15.137 flat angles P-C4'-P energy: -12.541 tors. eta vs tors. theta energy: -15.962 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: 3, replica: 2 ===================================== Write number: 4 Temperature: 1.000000 Total energy: -233.423568 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -233.423568 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -233.922754 (E_RNA) where: Base-Base interactions energy: -159.697 where: short stacking energy: -70.296 Base-Backbone interact. energy: -0.001 local terms energy: -74.225039 where: bonds (distance) C4'-P energy: -11.521 bonds (distance) P-C4' energy: -16.408 flat angles C4'-P-C4' energy: -14.671 flat angles P-C4'-P energy: -9.382 tors. eta vs tors. theta energy: -22.242 Dist. restrs. and SS energy: 0.499 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 4 Temperature: 1.050000 Total energy: -169.809795 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -169.809795 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -170.251830 (E_RNA) where: Base-Base interactions energy: -103.927 where: short stacking energy: -55.977 Base-Backbone interact. energy: -0.274 local terms energy: -66.051282 where: bonds (distance) C4'-P energy: -14.009 bonds (distance) P-C4' energy: -18.066 flat angles C4'-P-C4' energy: -17.033 flat angles P-C4'-P energy: -7.842 tors. eta vs tors. theta energy: -9.101 Dist. restrs. and SS energy: 0.442 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 4 Temperature: 1.100000 Total energy: -179.879670 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -179.879670 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -179.965303 (E_RNA) where: Base-Base interactions energy: -112.053 where: short stacking energy: -51.104 Base-Backbone interact. energy: -0.102 local terms energy: -67.810266 where: bonds (distance) C4'-P energy: -13.461 bonds (distance) P-C4' energy: -17.726 flat angles C4'-P-C4' energy: -12.873 flat angles P-C4'-P energy: -10.606 tors. eta vs tors. theta energy: -13.146 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: 6, replica: 4 ===================================== Write number: 4 Temperature: 1.150000 Total energy: -136.048046 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -136.048046 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -138.141260 (E_RNA) where: Base-Base interactions energy: -69.811 where: short stacking energy: -38.153 Base-Backbone interact. energy: -0.725 local terms energy: -67.605870 where: bonds (distance) C4'-P energy: -15.517 bonds (distance) P-C4' energy: -14.796 flat angles C4'-P-C4' energy: -13.361 flat angles P-C4'-P energy: -10.575 tors. eta vs tors. theta energy: -13.357 Dist. restrs. and SS energy: 2.093 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 4 Temperature: 1.200000 Total energy: -167.168725 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -167.168725 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -167.393359 (E_RNA) where: Base-Base interactions energy: -102.236 where: short stacking energy: -42.830 Base-Backbone interact. energy: -0.794 local terms energy: -64.363725 where: bonds (distance) C4'-P energy: -15.485 bonds (distance) P-C4' energy: -13.248 flat angles C4'-P-C4' energy: -11.216 flat angles P-C4'-P energy: -12.943 tors. eta vs tors. theta energy: -11.471 Dist. restrs. and SS energy: 0.225 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 4 Temperature: 1.250000 Total energy: -168.243024 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -168.243024 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -168.410445 (E_RNA) where: Base-Base interactions energy: -98.837 where: short stacking energy: -48.834 Base-Backbone interact. energy: -0.177 local terms energy: -69.396942 where: bonds (distance) C4'-P energy: -11.886 bonds (distance) P-C4' energy: -17.527 flat angles C4'-P-C4' energy: -15.710 flat angles P-C4'-P energy: -12.061 tors. eta vs tors. theta energy: -12.214 Dist. restrs. and SS energy: 0.167 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 4 Temperature: 1.300000 Total energy: -160.602697 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -160.602697 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -160.602697 (E_RNA) where: Base-Base interactions energy: -104.279 where: short stacking energy: -44.990 Base-Backbone interact. energy: -0.282 local terms energy: -56.042088 where: bonds (distance) C4'-P energy: -13.189 bonds (distance) P-C4' energy: -14.485 flat angles C4'-P-C4' energy: -10.705 flat angles P-C4'-P energy: -10.097 tors. eta vs tors. theta energy: -7.566 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 4 Temperature: 1.350000 Total energy: -160.006849 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -160.006849 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -160.023181 (E_RNA) where: Base-Base interactions energy: -96.476 where: short stacking energy: -43.552 Base-Backbone interact. energy: -0.724 local terms energy: -62.823276 where: bonds (distance) C4'-P energy: -12.318 bonds (distance) P-C4' energy: -16.849 flat angles C4'-P-C4' energy: -14.955 flat angles P-C4'-P energy: -8.750 tors. eta vs tors. theta energy: -9.952 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: 1 ===================================== Write number: 5 Temperature: 0.900000 Total energy: -199.412309 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -199.412309 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -199.412309 (E_RNA) where: Base-Base interactions energy: -121.487 where: short stacking energy: -69.661 Base-Backbone interact. energy: -0.107 local terms energy: -77.817886 where: bonds (distance) C4'-P energy: -15.575 bonds (distance) P-C4' energy: -19.532 flat angles C4'-P-C4' energy: -14.416 flat angles P-C4'-P energy: -11.567 tors. eta vs tors. theta energy: -16.729 Dist. restrs. and SS energy: 0.000 (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: 5 Temperature: 0.950000 Total energy: -240.173953 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -240.173953 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -240.173953 (E_RNA) where: Base-Base interactions energy: -160.189 where: short stacking energy: -71.296 Base-Backbone interact. energy: -0.095 local terms energy: -79.889446 where: bonds (distance) C4'-P energy: -15.721 bonds (distance) P-C4' energy: -15.895 flat angles C4'-P-C4' energy: -12.820 flat angles P-C4'-P energy: -12.386 tors. eta vs tors. theta energy: -23.068 Dist. restrs. and SS energy: 0.000 (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: 5 Temperature: 1.000000 Total energy: -236.570798 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -236.570798 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -237.126447 (E_RNA) where: Base-Base interactions energy: -165.444 where: short stacking energy: -71.654 Base-Backbone interact. energy: -0.006 local terms energy: -71.677048 where: bonds (distance) C4'-P energy: -14.061 bonds (distance) P-C4' energy: -15.103 flat angles C4'-P-C4' energy: -11.835 flat angles P-C4'-P energy: -12.963 tors. eta vs tors. theta energy: -17.714 Dist. restrs. and SS energy: 0.556 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 5 Temperature: 1.050000 Total energy: -190.043801 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -190.043801 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -190.043801 (E_RNA) where: Base-Base interactions energy: -114.468 where: short stacking energy: -58.292 Base-Backbone interact. energy: -0.011 local terms energy: -75.565500 where: bonds (distance) C4'-P energy: -14.797 bonds (distance) P-C4' energy: -16.818 flat angles C4'-P-C4' energy: -17.228 flat angles P-C4'-P energy: -10.302 tors. eta vs tors. theta energy: -16.420 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: 5, replica: 5 ===================================== Write number: 5 Temperature: 1.100000 Total energy: -161.504306 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -161.504306 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -161.802886 (E_RNA) where: Base-Base interactions energy: -101.287 where: short stacking energy: -47.164 Base-Backbone interact. energy: -0.412 local terms energy: -60.103752 where: bonds (distance) C4'-P energy: -16.026 bonds (distance) P-C4' energy: -17.284 flat angles C4'-P-C4' energy: -9.524 flat angles P-C4'-P energy: -8.500 tors. eta vs tors. theta energy: -8.769 Dist. restrs. and SS energy: 0.299 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 5 Temperature: 1.150000 Total energy: -199.625572 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -199.625572 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -199.625572 (E_RNA) where: Base-Base interactions energy: -129.102 where: short stacking energy: -62.997 Base-Backbone interact. energy: -0.599 local terms energy: -69.925097 where: bonds (distance) C4'-P energy: -10.015 bonds (distance) P-C4' energy: -16.637 flat angles C4'-P-C4' energy: -16.058 flat angles P-C4'-P energy: -8.759 tors. eta vs tors. theta energy: -18.456 Dist. restrs. and SS energy: 0.000 (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: 5 Temperature: 1.200000 Total energy: -115.161859 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -115.161859 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -118.186623 (E_RNA) where: Base-Base interactions energy: -72.250 where: short stacking energy: -43.976 Base-Backbone interact. energy: -0.407 local terms energy: -45.529610 where: bonds (distance) C4'-P energy: -11.881 bonds (distance) P-C4' energy: -13.056 flat angles C4'-P-C4' energy: -11.069 flat angles P-C4'-P energy: -4.229 tors. eta vs tors. theta energy: -5.294 Dist. restrs. and SS energy: 3.025 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 5 Temperature: 1.250000 Total energy: -169.666249 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -169.666249 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -169.671534 (E_RNA) where: Base-Base interactions energy: -100.332 where: short stacking energy: -48.950 Base-Backbone interact. energy: -0.178 local terms energy: -69.161435 where: bonds (distance) C4'-P energy: -16.564 bonds (distance) P-C4' energy: -16.055 flat angles C4'-P-C4' energy: -14.738 flat angles P-C4'-P energy: -10.266 tors. eta vs tors. theta energy: -11.539 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: 8 ===================================== Write number: 5 Temperature: 1.300000 Total energy: -157.844155 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -157.844155 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -158.123507 (E_RNA) where: Base-Base interactions energy: -96.926 where: short stacking energy: -44.730 Base-Backbone interact. energy: -0.670 local terms energy: -60.528109 where: bonds (distance) C4'-P energy: -12.143 bonds (distance) P-C4' energy: -11.082 flat angles C4'-P-C4' energy: -16.289 flat angles P-C4'-P energy: -9.529 tors. eta vs tors. theta energy: -11.485 Dist. restrs. and SS energy: 0.279 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 5 Temperature: 1.350000 Total energy: -149.803883 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -149.803883 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -149.975328 (E_RNA) where: Base-Base interactions energy: -96.464 where: short stacking energy: -38.024 Base-Backbone interact. energy: -0.073 local terms energy: -53.438528 where: bonds (distance) C4'-P energy: -12.661 bonds (distance) P-C4' energy: -8.533 flat angles C4'-P-C4' energy: -12.982 flat angles P-C4'-P energy: -9.594 tors. eta vs tors. theta energy: -9.668 Dist. restrs. and SS energy: 0.171 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 6 Temperature: 0.900000 Total energy: -245.962947 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -245.962947 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -246.264179 (E_RNA) where: Base-Base interactions energy: -167.668 where: short stacking energy: -74.756 Base-Backbone interact. energy: -0.005 local terms energy: -78.590480 where: bonds (distance) C4'-P energy: -17.364 bonds (distance) P-C4' energy: -14.881 flat angles C4'-P-C4' energy: -17.047 flat angles P-C4'-P energy: -7.839 tors. eta vs tors. theta energy: -21.460 Dist. restrs. and SS energy: 0.301 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 6 Temperature: 0.950000 Total energy: -200.426208 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -200.426208 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -200.426208 (E_RNA) where: Base-Base interactions energy: -128.543 where: short stacking energy: -66.916 Base-Backbone interact. energy: -0.287 local terms energy: -71.595942 where: bonds (distance) C4'-P energy: -15.473 bonds (distance) P-C4' energy: -11.013 flat angles C4'-P-C4' energy: -17.729 flat angles P-C4'-P energy: -9.231 tors. eta vs tors. theta energy: -18.150 Dist. restrs. and SS energy: 0.000 (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: 6 Temperature: 1.000000 Total energy: -232.950220 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -232.950220 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -233.396636 (E_RNA) where: Base-Base interactions energy: -157.060 where: short stacking energy: -58.802 Base-Backbone interact. energy: -0.080 local terms energy: -76.257298 where: bonds (distance) C4'-P energy: -14.752 bonds (distance) P-C4' energy: -12.825 flat angles C4'-P-C4' energy: -15.051 flat angles P-C4'-P energy: -14.151 tors. eta vs tors. theta energy: -19.477 Dist. restrs. and SS energy: 0.446 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 6 Temperature: 1.050000 Total energy: -194.517906 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -194.517906 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -194.517906 (E_RNA) where: Base-Base interactions energy: -124.665 where: short stacking energy: -60.736 Base-Backbone interact. energy: 0.002 local terms energy: -69.854805 where: bonds (distance) C4'-P energy: -14.445 bonds (distance) P-C4' energy: -16.397 flat angles C4'-P-C4' energy: -15.024 flat angles P-C4'-P energy: -12.487 tors. eta vs tors. theta energy: -11.501 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: 5, replica: 9 ===================================== Write number: 6 Temperature: 1.100000 Total energy: -202.193439 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -202.193439 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -202.399422 (E_RNA) where: Base-Base interactions energy: -129.486 where: short stacking energy: -66.409 Base-Backbone interact. energy: -0.287 local terms energy: -72.626627 where: bonds (distance) C4'-P energy: -15.456 bonds (distance) P-C4' energy: -16.794 flat angles C4'-P-C4' energy: -15.055 flat angles P-C4'-P energy: -10.466 tors. eta vs tors. theta energy: -14.855 Dist. restrs. and SS energy: 0.206 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 6 Temperature: 1.150000 Total energy: -165.253544 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -165.253544 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -165.768967 (E_RNA) where: Base-Base interactions energy: -99.756 where: short stacking energy: -45.537 Base-Backbone interact. energy: -0.082 local terms energy: -65.930955 where: bonds (distance) C4'-P energy: -15.748 bonds (distance) P-C4' energy: -17.573 flat angles C4'-P-C4' energy: -12.093 flat angles P-C4'-P energy: -10.041 tors. eta vs tors. theta energy: -10.475 Dist. restrs. and SS energy: 0.515 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 6 Temperature: 1.200000 Total energy: -181.881383 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -181.881383 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -182.334763 (E_RNA) where: Base-Base interactions energy: -114.288 where: short stacking energy: -47.009 Base-Backbone interact. energy: -2.087 local terms energy: -65.959771 where: bonds (distance) C4'-P energy: -12.090 bonds (distance) P-C4' energy: -17.967 flat angles C4'-P-C4' energy: -14.683 flat angles P-C4'-P energy: -7.990 tors. eta vs tors. theta energy: -13.229 Dist. restrs. and SS energy: 0.453 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 6 Temperature: 1.250000 Total energy: -112.829599 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -112.829599 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -114.064839 (E_RNA) where: Base-Base interactions energy: -55.996 where: short stacking energy: -30.977 Base-Backbone interact. energy: -0.066 local terms energy: -58.003036 where: bonds (distance) C4'-P energy: -8.525 bonds (distance) P-C4' energy: -14.420 flat angles C4'-P-C4' energy: -15.681 flat angles P-C4'-P energy: -12.555 tors. eta vs tors. theta energy: -6.823 Dist. restrs. and SS energy: 1.235 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 6 Temperature: 1.300000 Total energy: -158.723775 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -158.723775 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -158.723853 (E_RNA) where: Base-Base interactions energy: -94.930 where: short stacking energy: -43.949 Base-Backbone interact. energy: -0.032 local terms energy: -63.761636 where: bonds (distance) C4'-P energy: -15.910 bonds (distance) P-C4' energy: -17.358 flat angles C4'-P-C4' energy: -14.223 flat angles P-C4'-P energy: -9.423 tors. eta vs tors. theta energy: -6.848 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 6 Temperature: 1.350000 Total energy: -156.383072 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -156.383072 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -156.767892 (E_RNA) where: Base-Base interactions energy: -98.970 where: short stacking energy: -43.773 Base-Backbone interact. energy: -0.130 local terms energy: -57.667416 where: bonds (distance) C4'-P energy: -10.246 bonds (distance) P-C4' energy: -16.540 flat angles C4'-P-C4' energy: -10.799 flat angles P-C4'-P energy: -15.012 tors. eta vs tors. theta energy: -5.071 Dist. restrs. and SS energy: 0.385 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 7 Temperature: 0.900000 Total energy: -244.516619 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -244.516619 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -244.820228 (E_RNA) where: Base-Base interactions energy: -163.119 where: short stacking energy: -67.280 Base-Backbone interact. energy: -0.238 local terms energy: -81.463134 where: bonds (distance) C4'-P energy: -15.505 bonds (distance) P-C4' energy: -17.624 flat angles C4'-P-C4' energy: -13.939 flat angles P-C4'-P energy: -10.336 tors. eta vs tors. theta energy: -24.058 Dist. restrs. and SS energy: 0.304 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 7 Temperature: 0.950000 Total energy: -238.485891 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -238.485891 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -238.755384 (E_RNA) where: Base-Base interactions energy: -161.940 where: short stacking energy: -72.225 Base-Backbone interact. energy: -0.250 local terms energy: -76.565263 where: bonds (distance) C4'-P energy: -13.603 bonds (distance) P-C4' energy: -13.022 flat angles C4'-P-C4' energy: -14.442 flat angles P-C4'-P energy: -14.450 tors. eta vs tors. theta energy: -21.048 Dist. restrs. and SS energy: 0.269 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 7 Temperature: 1.000000 Total energy: -191.416460 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -191.416460 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -191.485257 (E_RNA) where: Base-Base interactions energy: -119.731 where: short stacking energy: -67.485 Base-Backbone interact. energy: -0.481 local terms energy: -71.272655 where: bonds (distance) C4'-P energy: -13.831 bonds (distance) P-C4' energy: -12.309 flat angles C4'-P-C4' energy: -15.614 flat angles P-C4'-P energy: -11.858 tors. eta vs tors. theta energy: -17.660 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: 7 ===================================== Write number: 7 Temperature: 1.050000 Total energy: -201.743274 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -201.743274 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -201.814274 (E_RNA) where: Base-Base interactions energy: -128.256 where: short stacking energy: -50.307 Base-Backbone interact. energy: -0.176 local terms energy: -73.382254 where: bonds (distance) C4'-P energy: -14.515 bonds (distance) P-C4' energy: -17.570 flat angles C4'-P-C4' energy: -16.590 flat angles P-C4'-P energy: -12.596 tors. eta vs tors. theta energy: -12.111 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: 5, replica: 9 ===================================== Write number: 7 Temperature: 1.100000 Total energy: -195.072736 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -195.072736 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -195.130145 (E_RNA) where: Base-Base interactions energy: -131.734 where: short stacking energy: -66.050 Base-Backbone interact. energy: -0.007 local terms energy: -63.389260 where: bonds (distance) C4'-P energy: -12.167 bonds (distance) P-C4' energy: -11.825 flat angles C4'-P-C4' energy: -13.118 flat angles P-C4'-P energy: -11.399 tors. eta vs tors. theta energy: -14.879 Dist. restrs. and SS energy: 0.057 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 7 Temperature: 1.150000 Total energy: -188.573501 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -188.573501 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -189.156346 (E_RNA) where: Base-Base interactions energy: -121.265 where: short stacking energy: -48.329 Base-Backbone interact. energy: -0.046 local terms energy: -67.845648 where: bonds (distance) C4'-P energy: -17.783 bonds (distance) P-C4' energy: -12.459 flat angles C4'-P-C4' energy: -10.768 flat angles P-C4'-P energy: -9.116 tors. eta vs tors. theta energy: -17.719 Dist. restrs. and SS energy: 0.583 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 7 Temperature: 1.200000 Total energy: -160.256701 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -160.256701 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -160.305660 (E_RNA) where: Base-Base interactions energy: -93.477 where: short stacking energy: -41.446 Base-Backbone interact. energy: 0.638 local terms energy: -67.466881 where: bonds (distance) C4'-P energy: -14.850 bonds (distance) P-C4' energy: -16.565 flat angles C4'-P-C4' energy: -14.492 flat angles P-C4'-P energy: -10.725 tors. eta vs tors. theta energy: -10.835 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: 8, replica: 8 ===================================== Write number: 7 Temperature: 1.250000 Total energy: -163.646751 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -163.646751 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -163.912999 (E_RNA) where: Base-Base interactions energy: -106.824 where: short stacking energy: -45.869 Base-Backbone interact. energy: -0.237 local terms energy: -56.852476 where: bonds (distance) C4'-P energy: -11.501 bonds (distance) P-C4' energy: -15.361 flat angles C4'-P-C4' energy: -8.602 flat angles P-C4'-P energy: -10.451 tors. eta vs tors. theta energy: -10.937 Dist. restrs. and SS energy: 0.266 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 7 Temperature: 1.300000 Total energy: -100.321734 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -100.321734 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -101.684553 (E_RNA) where: Base-Base interactions energy: -49.418 where: short stacking energy: -23.670 Base-Backbone interact. energy: -0.380 local terms energy: -51.886530 where: bonds (distance) C4'-P energy: -14.594 bonds (distance) P-C4' energy: -14.745 flat angles C4'-P-C4' energy: -9.948 flat angles P-C4'-P energy: -13.086 tors. eta vs tors. theta energy: 0.486 Dist. restrs. and SS energy: 1.363 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 7 Temperature: 1.350000 Total energy: -165.801051 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -165.801051 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -165.992282 (E_RNA) where: Base-Base interactions energy: -108.193 where: short stacking energy: -43.584 Base-Backbone interact. energy: -0.160 local terms energy: -57.639116 where: bonds (distance) C4'-P energy: -11.533 bonds (distance) P-C4' energy: -11.356 flat angles C4'-P-C4' energy: -11.789 flat angles P-C4'-P energy: -12.141 tors. eta vs tors. theta energy: -10.820 Dist. restrs. and SS energy: 0.191 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 8 Temperature: 0.900000 Total energy: -241.682416 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -241.682416 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -242.109848 (E_RNA) where: Base-Base interactions energy: -159.334 where: short stacking energy: -77.051 Base-Backbone interact. energy: -0.004 local terms energy: -82.771668 where: bonds (distance) C4'-P energy: -13.929 bonds (distance) P-C4' energy: -17.270 flat angles C4'-P-C4' energy: -18.260 flat angles P-C4'-P energy: -7.698 tors. eta vs tors. theta energy: -25.615 Dist. restrs. and SS energy: 0.427 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 8 Temperature: 0.950000 Total energy: -246.021118 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -246.021118 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -246.306137 (E_RNA) where: Base-Base interactions energy: -164.421 where: short stacking energy: -72.758 Base-Backbone interact. energy: -0.080 local terms energy: -81.804927 where: bonds (distance) C4'-P energy: -17.757 bonds (distance) P-C4' energy: -18.175 flat angles C4'-P-C4' energy: -16.552 flat angles P-C4'-P energy: -6.285 tors. eta vs tors. theta energy: -23.037 Dist. restrs. and SS energy: 0.285 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 8 Temperature: 1.000000 Total energy: -189.674507 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -189.674507 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -189.880127 (E_RNA) where: Base-Base interactions energy: -118.519 where: short stacking energy: -62.865 Base-Backbone interact. energy: 0.643 local terms energy: -72.003892 where: bonds (distance) C4'-P energy: -17.923 bonds (distance) P-C4' energy: -15.349 flat angles C4'-P-C4' energy: -16.796 flat angles P-C4'-P energy: -9.286 tors. eta vs tors. theta energy: -12.650 Dist. restrs. and SS energy: 0.206 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 8 Temperature: 1.050000 Total energy: -177.860977 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -177.860977 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -177.950582 (E_RNA) where: Base-Base interactions energy: -113.115 where: short stacking energy: -53.832 Base-Backbone interact. energy: -0.987 local terms energy: -63.848184 where: bonds (distance) C4'-P energy: -12.521 bonds (distance) P-C4' energy: -17.442 flat angles C4'-P-C4' energy: -13.943 flat angles P-C4'-P energy: -9.281 tors. eta vs tors. theta energy: -10.660 Dist. restrs. and SS energy: 0.090 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 8 Temperature: 1.100000 Total energy: -196.667968 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -196.667968 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -197.012020 (E_RNA) where: Base-Base interactions energy: -124.334 where: short stacking energy: -61.930 Base-Backbone interact. energy: -0.213 local terms energy: -72.464788 where: bonds (distance) C4'-P energy: -16.584 bonds (distance) P-C4' energy: -14.067 flat angles C4'-P-C4' energy: -15.564 flat angles P-C4'-P energy: -10.027 tors. eta vs tors. theta energy: -16.223 Dist. restrs. and SS energy: 0.344 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 8 Temperature: 1.150000 Total energy: -180.642758 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -180.642758 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -180.705789 (E_RNA) where: Base-Base interactions energy: -111.809 where: short stacking energy: -44.773 Base-Backbone interact. energy: -1.654 local terms energy: -67.242780 where: bonds (distance) C4'-P energy: -10.872 bonds (distance) P-C4' energy: -16.343 flat angles C4'-P-C4' energy: -13.571 flat angles P-C4'-P energy: -10.921 tors. eta vs tors. theta energy: -15.536 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: 8 ===================================== Write number: 8 Temperature: 1.200000 Total energy: -172.917962 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -172.917962 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -172.930208 (E_RNA) where: Base-Base interactions energy: -108.999 where: short stacking energy: -53.369 Base-Backbone interact. energy: -0.604 local terms energy: -63.326873 where: bonds (distance) C4'-P energy: -14.730 bonds (distance) P-C4' energy: -11.380 flat angles C4'-P-C4' energy: -15.555 flat angles P-C4'-P energy: -10.656 tors. eta vs tors. theta energy: -11.005 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: 8, replica: 5 ===================================== Write number: 8 Temperature: 1.250000 Total energy: -160.829952 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -160.829952 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -160.843097 (E_RNA) where: Base-Base interactions energy: -103.658 where: short stacking energy: -40.592 Base-Backbone interact. energy: -0.745 local terms energy: -56.439838 where: bonds (distance) C4'-P energy: -10.958 bonds (distance) P-C4' energy: -12.811 flat angles C4'-P-C4' energy: -15.890 flat angles P-C4'-P energy: -7.911 tors. eta vs tors. theta energy: -8.870 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: 10 ===================================== Write number: 8 Temperature: 1.300000 Total energy: -183.713987 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -183.713987 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -183.848881 (E_RNA) where: Base-Base interactions energy: -119.506 where: short stacking energy: -54.681 Base-Backbone interact. energy: -0.111 local terms energy: -64.232335 where: bonds (distance) C4'-P energy: -13.605 bonds (distance) P-C4' energy: -11.964 flat angles C4'-P-C4' energy: -14.639 flat angles P-C4'-P energy: -10.702 tors. eta vs tors. theta energy: -13.323 Dist. restrs. and SS energy: 0.135 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 8 Temperature: 1.350000 Total energy: -132.579634 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -132.579634 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -132.579634 (E_RNA) where: Base-Base interactions energy: -78.358 where: short stacking energy: -36.581 Base-Backbone interact. energy: -0.500 local terms energy: -53.721139 where: bonds (distance) C4'-P energy: -16.079 bonds (distance) P-C4' energy: -10.906 flat angles C4'-P-C4' energy: -12.013 flat angles P-C4'-P energy: -9.106 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: 1, replica: 2 ===================================== Write number: 9 Temperature: 0.900000 Total energy: -238.018544 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -238.018544 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -238.312747 (E_RNA) where: Base-Base interactions energy: -162.197 where: short stacking energy: -73.339 Base-Backbone interact. energy: -0.003 local terms energy: -76.112783 where: bonds (distance) C4'-P energy: -14.615 bonds (distance) P-C4' energy: -14.285 flat angles C4'-P-C4' energy: -16.576 flat angles P-C4'-P energy: -11.913 tors. eta vs tors. theta energy: -18.725 Dist. restrs. and SS energy: 0.294 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 9 Temperature: 0.950000 Total energy: -247.302163 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -247.302163 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -247.617673 (E_RNA) where: Base-Base interactions energy: -158.936 where: short stacking energy: -63.450 Base-Backbone interact. energy: -0.321 local terms energy: -88.361081 where: bonds (distance) C4'-P energy: -15.943 bonds (distance) P-C4' energy: -19.549 flat angles C4'-P-C4' energy: -18.664 flat angles P-C4'-P energy: -11.510 tors. eta vs tors. theta energy: -22.695 Dist. restrs. and SS energy: 0.316 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 9 Temperature: 1.000000 Total energy: -200.474174 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -200.474174 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -200.478935 (E_RNA) where: Base-Base interactions energy: -124.198 where: short stacking energy: -61.029 Base-Backbone interact. energy: -0.112 local terms energy: -76.169489 where: bonds (distance) C4'-P energy: -15.402 bonds (distance) P-C4' energy: -17.746 flat angles C4'-P-C4' energy: -15.818 flat angles P-C4'-P energy: -11.433 tors. eta vs tors. theta energy: -15.771 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: 4, replica: 6 ===================================== Write number: 9 Temperature: 1.050000 Total energy: -215.481048 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -215.481048 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -215.495168 (E_RNA) where: Base-Base interactions energy: -140.014 where: short stacking energy: -64.331 Base-Backbone interact. energy: -0.947 local terms energy: -74.533425 where: bonds (distance) C4'-P energy: -14.267 bonds (distance) P-C4' energy: -17.544 flat angles C4'-P-C4' energy: -16.083 flat angles P-C4'-P energy: -7.585 tors. eta vs tors. theta energy: -19.053 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: 9 Temperature: 1.100000 Total energy: -183.059696 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -183.059696 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -183.100800 (E_RNA) where: Base-Base interactions energy: -112.323 where: short stacking energy: -61.719 Base-Backbone interact. energy: 0.470 local terms energy: -71.248457 where: bonds (distance) C4'-P energy: -14.888 bonds (distance) P-C4' energy: -16.202 flat angles C4'-P-C4' energy: -15.344 flat angles P-C4'-P energy: -9.858 tors. eta vs tors. theta energy: -14.956 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: 6, replica: 9 ===================================== Write number: 9 Temperature: 1.150000 Total energy: -199.989103 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -199.989103 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -200.097110 (E_RNA) where: Base-Base interactions energy: -127.485 where: short stacking energy: -63.673 Base-Backbone interact. energy: -0.131 local terms energy: -72.481091 where: bonds (distance) C4'-P energy: -12.644 bonds (distance) P-C4' energy: -11.560 flat angles C4'-P-C4' energy: -16.587 flat angles P-C4'-P energy: -13.452 tors. eta vs tors. theta energy: -18.238 Dist. restrs. and SS energy: 0.108 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 9 Temperature: 1.200000 Total energy: -179.566233 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -179.566233 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -179.711317 (E_RNA) where: Base-Base interactions energy: -117.645 where: short stacking energy: -49.861 Base-Backbone interact. energy: -0.262 local terms energy: -61.804354 where: bonds (distance) C4'-P energy: -13.903 bonds (distance) P-C4' energy: -15.424 flat angles C4'-P-C4' energy: -14.326 flat angles P-C4'-P energy: -8.814 tors. eta vs tors. theta energy: -9.337 Dist. restrs. and SS energy: 0.145 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 9 Temperature: 1.250000 Total energy: -175.702072 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -175.702072 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -175.765521 (E_RNA) where: Base-Base interactions energy: -111.032 where: short stacking energy: -52.644 Base-Backbone interact. energy: -0.466 local terms energy: -64.267505 where: bonds (distance) C4'-P energy: -14.673 bonds (distance) P-C4' energy: -15.434 flat angles C4'-P-C4' energy: -13.194 flat angles P-C4'-P energy: -8.001 tors. eta vs tors. theta energy: -12.966 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: 9, replica: 5 ===================================== Write number: 9 Temperature: 1.300000 Total energy: -160.641866 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -160.641866 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -160.729414 (E_RNA) where: Base-Base interactions energy: -100.749 where: short stacking energy: -53.555 Base-Backbone interact. energy: 2.142 local terms energy: -62.122348 where: bonds (distance) C4'-P energy: -9.489 bonds (distance) P-C4' energy: -13.854 flat angles C4'-P-C4' energy: -14.017 flat angles P-C4'-P energy: -8.748 tors. eta vs tors. theta energy: -16.014 Dist. restrs. and SS energy: 0.088 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 9 Temperature: 1.350000 Total energy: -142.491528 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -142.491528 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -142.570420 (E_RNA) where: Base-Base interactions energy: -88.569 where: short stacking energy: -36.771 Base-Backbone interact. energy: 1.035 local terms energy: -55.036612 where: bonds (distance) C4'-P energy: -12.445 bonds (distance) P-C4' energy: -16.466 flat angles C4'-P-C4' energy: -12.698 flat angles P-C4'-P energy: -8.417 tors. eta vs tors. theta energy: -5.011 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: 10 Temperature: 0.900000 Total energy: -243.987315 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -243.987315 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -244.236650 (E_RNA) where: Base-Base interactions energy: -161.998 where: short stacking energy: -76.441 Base-Backbone interact. energy: 0.703 local terms energy: -82.941976 where: bonds (distance) C4'-P energy: -15.624 bonds (distance) P-C4' energy: -16.678 flat angles C4'-P-C4' energy: -15.982 flat angles P-C4'-P energy: -12.423 tors. eta vs tors. theta energy: -22.235 Dist. restrs. and SS energy: 0.249 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 10 Temperature: 0.950000 Total energy: -237.126706 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -237.126706 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -237.542174 (E_RNA) where: Base-Base interactions energy: -160.461 where: short stacking energy: -71.631 Base-Backbone interact. energy: -0.056 local terms energy: -77.024586 where: bonds (distance) C4'-P energy: -15.841 bonds (distance) P-C4' energy: -18.211 flat angles C4'-P-C4' energy: -14.219 flat angles P-C4'-P energy: -9.698 tors. eta vs tors. theta energy: -19.056 Dist. restrs. and SS energy: 0.415 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 10 Temperature: 1.000000 Total energy: -239.580773 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -239.580773 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -239.770100 (E_RNA) where: Base-Base interactions energy: -168.840 where: short stacking energy: -75.367 Base-Backbone interact. energy: -0.010 local terms energy: -70.919289 where: bonds (distance) C4'-P energy: -14.541 bonds (distance) P-C4' energy: -13.257 flat angles C4'-P-C4' energy: -14.244 flat angles P-C4'-P energy: -6.371 tors. eta vs tors. theta energy: -22.507 Dist. restrs. and SS energy: 0.189 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 10 Temperature: 1.050000 Total energy: -195.771726 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -195.771726 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -195.876402 (E_RNA) where: Base-Base interactions energy: -124.572 where: short stacking energy: -59.856 Base-Backbone interact. energy: -0.200 local terms energy: -71.104377 where: bonds (distance) C4'-P energy: -16.407 bonds (distance) P-C4' energy: -15.541 flat angles C4'-P-C4' energy: -13.108 flat angles P-C4'-P energy: -12.526 tors. eta vs tors. theta energy: -13.521 Dist. restrs. and SS energy: 0.105 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 10 Temperature: 1.100000 Total energy: -199.002914 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -199.002914 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -199.037607 (E_RNA) where: Base-Base interactions energy: -130.791 where: short stacking energy: -60.806 Base-Backbone interact. energy: -0.380 local terms energy: -67.866775 where: bonds (distance) C4'-P energy: -16.809 bonds (distance) P-C4' energy: -10.853 flat angles C4'-P-C4' energy: -13.311 flat angles P-C4'-P energy: -8.445 tors. eta vs tors. theta energy: -18.449 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: 1 ===================================== Write number: 10 Temperature: 1.150000 Total energy: -184.884260 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -184.884260 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -184.947691 (E_RNA) where: Base-Base interactions energy: -114.362 where: short stacking energy: -60.309 Base-Backbone interact. energy: -0.047 local terms energy: -70.538930 where: bonds (distance) C4'-P energy: -16.002 bonds (distance) P-C4' energy: -16.600 flat angles C4'-P-C4' energy: -14.543 flat angles P-C4'-P energy: -9.102 tors. eta vs tors. theta energy: -14.292 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: 8 ===================================== Write number: 10 Temperature: 1.200000 Total energy: -189.265675 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -189.265675 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -189.322626 (E_RNA) where: Base-Base interactions energy: -118.570 where: short stacking energy: -59.031 Base-Backbone interact. energy: 0.147 local terms energy: -70.899691 where: bonds (distance) C4'-P energy: -14.875 bonds (distance) P-C4' energy: -16.079 flat angles C4'-P-C4' energy: -13.555 flat angles P-C4'-P energy: -12.584 tors. eta vs tors. theta energy: -13.807 Dist. restrs. and SS energy: 0.057 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 10 Temperature: 1.250000 Total energy: -198.003589 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -198.003589 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -198.272363 (E_RNA) where: Base-Base interactions energy: -130.570 where: short stacking energy: -54.347 Base-Backbone interact. energy: -0.092 local terms energy: -67.609747 where: bonds (distance) C4'-P energy: -10.354 bonds (distance) P-C4' energy: -18.277 flat angles C4'-P-C4' energy: -13.124 flat angles P-C4'-P energy: -10.781 tors. eta vs tors. theta energy: -15.074 Dist. restrs. and SS energy: 0.269 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 10 Temperature: 1.300000 Total energy: -161.031147 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -161.031147 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -161.282065 (E_RNA) where: Base-Base interactions energy: -103.029 where: short stacking energy: -43.297 Base-Backbone interact. energy: 0.397 local terms energy: -58.649932 where: bonds (distance) C4'-P energy: -15.588 bonds (distance) P-C4' energy: -15.587 flat angles C4'-P-C4' energy: -10.922 flat angles P-C4'-P energy: -6.344 tors. eta vs tors. theta energy: -10.209 Dist. restrs. and SS energy: 0.251 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 10 Temperature: 1.350000 Total energy: -153.082364 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -153.082364 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -153.215706 (E_RNA) where: Base-Base interactions energy: -92.736 where: short stacking energy: -37.434 Base-Backbone interact. energy: -0.321 local terms energy: -60.159260 where: bonds (distance) C4'-P energy: -17.737 bonds (distance) P-C4' energy: -17.551 flat angles C4'-P-C4' energy: -11.139 flat angles P-C4'-P energy: -4.084 tors. eta vs tors. theta energy: -9.648 Dist. restrs. and SS energy: 0.133 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 11 Temperature: 0.900000 Total energy: -247.723722 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -247.723722 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -248.318315 (E_RNA) where: Base-Base interactions energy: -172.910 where: short stacking energy: -73.501 Base-Backbone interact. energy: -0.608 local terms energy: -74.799693 where: bonds (distance) C4'-P energy: -12.064 bonds (distance) P-C4' energy: -12.503 flat angles C4'-P-C4' energy: -19.235 flat angles P-C4'-P energy: -9.739 tors. eta vs tors. theta energy: -21.259 Dist. restrs. and SS energy: 0.595 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 11 Temperature: 0.950000 Total energy: -240.728040 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -240.728040 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -241.036817 (E_RNA) where: Base-Base interactions energy: -164.237 where: short stacking energy: -68.871 Base-Backbone interact. energy: -0.001 local terms energy: -76.799347 where: bonds (distance) C4'-P energy: -14.796 bonds (distance) P-C4' energy: -16.996 flat angles C4'-P-C4' energy: -15.636 flat angles P-C4'-P energy: -7.265 tors. eta vs tors. theta energy: -22.107 Dist. restrs. and SS energy: 0.309 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 11 Temperature: 1.000000 Total energy: -232.973483 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -232.973483 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -233.027938 (E_RNA) where: Base-Base interactions energy: -159.119 where: short stacking energy: -63.230 Base-Backbone interact. energy: -0.069 local terms energy: -73.840177 where: bonds (distance) C4'-P energy: -15.405 bonds (distance) P-C4' energy: -13.414 flat angles C4'-P-C4' energy: -15.892 flat angles P-C4'-P energy: -10.279 tors. eta vs tors. theta energy: -18.849 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: 4, replica: 9 ===================================== Write number: 11 Temperature: 1.050000 Total energy: -221.160176 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -221.160176 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -221.445666 (E_RNA) where: Base-Base interactions energy: -144.953 where: short stacking energy: -63.095 Base-Backbone interact. energy: -0.186 local terms energy: -76.306059 where: bonds (distance) C4'-P energy: -15.053 bonds (distance) P-C4' energy: -17.586 flat angles C4'-P-C4' energy: -14.475 flat angles P-C4'-P energy: -10.248 tors. eta vs tors. theta energy: -18.943 Dist. restrs. and SS energy: 0.285 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 11 Temperature: 1.100000 Total energy: -206.184960 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -206.184960 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -206.198013 (E_RNA) where: Base-Base interactions energy: -140.865 where: short stacking energy: -63.282 Base-Backbone interact. energy: -0.393 local terms energy: -64.939923 where: bonds (distance) C4'-P energy: -12.599 bonds (distance) P-C4' energy: -10.055 flat angles C4'-P-C4' energy: -16.476 flat angles P-C4'-P energy: -10.010 tors. eta vs tors. theta energy: -15.800 Dist. restrs. and SS energy: 0.013 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 11 Temperature: 1.150000 Total energy: -186.827635 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -186.827635 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -187.214897 (E_RNA) where: Base-Base interactions energy: -123.379 where: short stacking energy: -58.579 Base-Backbone interact. energy: -0.030 local terms energy: -63.805548 where: bonds (distance) C4'-P energy: -7.774 bonds (distance) P-C4' energy: -16.545 flat angles C4'-P-C4' energy: -15.045 flat angles P-C4'-P energy: -7.076 tors. eta vs tors. theta energy: -17.366 Dist. restrs. and SS energy: 0.387 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 11 Temperature: 1.200000 Total energy: -181.475931 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -181.475931 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -181.552387 (E_RNA) where: Base-Base interactions energy: -122.327 where: short stacking energy: -60.097 Base-Backbone interact. energy: -0.092 local terms energy: -59.134279 where: bonds (distance) C4'-P energy: -10.265 bonds (distance) P-C4' energy: -14.898 flat angles C4'-P-C4' energy: -15.266 flat angles P-C4'-P energy: -5.166 tors. eta vs tors. theta energy: -13.539 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: 10 ===================================== Write number: 11 Temperature: 1.250000 Total energy: -210.897888 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -210.897888 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -210.897888 (E_RNA) where: Base-Base interactions energy: -139.014 where: short stacking energy: -58.666 Base-Backbone interact. energy: -0.131 local terms energy: -71.752656 where: bonds (distance) C4'-P energy: -16.101 bonds (distance) P-C4' energy: -15.120 flat angles C4'-P-C4' energy: -13.785 flat angles P-C4'-P energy: -10.333 tors. eta vs tors. theta energy: -16.414 Dist. restrs. and SS energy: 0.000 (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: 11 Temperature: 1.300000 Total energy: -169.034349 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -169.034349 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -169.395996 (E_RNA) where: Base-Base interactions energy: -120.532 where: short stacking energy: -55.196 Base-Backbone interact. energy: -0.035 local terms energy: -48.829609 where: bonds (distance) C4'-P energy: -13.223 bonds (distance) P-C4' energy: -9.136 flat angles C4'-P-C4' energy: -10.030 flat angles P-C4'-P energy: -0.230 tors. eta vs tors. theta energy: -16.210 Dist. restrs. and SS energy: 0.362 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 11 Temperature: 1.350000 Total energy: -158.930922 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -158.930922 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -159.119474 (E_RNA) where: Base-Base interactions energy: -102.020 where: short stacking energy: -44.833 Base-Backbone interact. energy: -0.472 local terms energy: -56.627559 where: bonds (distance) C4'-P energy: -11.936 bonds (distance) P-C4' energy: -11.121 flat angles C4'-P-C4' energy: -16.285 flat angles P-C4'-P energy: -6.219 tors. eta vs tors. theta energy: -11.067 Dist. restrs. and SS energy: 0.189 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 12 Temperature: 0.900000 Total energy: -241.353438 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -241.353438 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -241.785899 (E_RNA) where: Base-Base interactions energy: -158.115 where: short stacking energy: -71.956 Base-Backbone interact. energy: -0.130 local terms energy: -83.540924 where: bonds (distance) C4'-P energy: -15.646 bonds (distance) P-C4' energy: -18.615 flat angles C4'-P-C4' energy: -15.418 flat angles P-C4'-P energy: -13.677 tors. eta vs tors. theta energy: -20.185 Dist. restrs. and SS energy: 0.432 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 12 Temperature: 0.950000 Total energy: -227.492524 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -227.492524 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -227.526228 (E_RNA) where: Base-Base interactions energy: -151.271 where: short stacking energy: -69.868 Base-Backbone interact. energy: -1.433 local terms energy: -74.822302 where: bonds (distance) C4'-P energy: -14.768 bonds (distance) P-C4' energy: -17.580 flat angles C4'-P-C4' energy: -11.181 flat angles P-C4'-P energy: -11.598 tors. eta vs tors. theta energy: -19.696 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: 3 ===================================== Write number: 12 Temperature: 1.000000 Total energy: -240.207589 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -240.207589 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -240.272085 (E_RNA) where: Base-Base interactions energy: -158.829 where: short stacking energy: -65.948 Base-Backbone interact. energy: -0.667 local terms energy: -80.776095 where: bonds (distance) C4'-P energy: -14.031 bonds (distance) P-C4' energy: -17.029 flat angles C4'-P-C4' energy: -15.538 flat angles P-C4'-P energy: -12.360 tors. eta vs tors. theta energy: -21.817 Dist. restrs. and SS energy: 0.064 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 12 Temperature: 1.050000 Total energy: -233.038000 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -233.038000 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -233.220321 (E_RNA) where: Base-Base interactions energy: -158.187 where: short stacking energy: -69.944 Base-Backbone interact. energy: -0.020 local terms energy: -75.013237 where: bonds (distance) C4'-P energy: -12.924 bonds (distance) P-C4' energy: -16.008 flat angles C4'-P-C4' energy: -12.658 flat angles P-C4'-P energy: -9.849 tors. eta vs tors. theta energy: -23.574 Dist. restrs. and SS energy: 0.182 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 12 Temperature: 1.100000 Total energy: -202.019571 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -202.019571 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -202.116193 (E_RNA) where: Base-Base interactions energy: -137.286 where: short stacking energy: -56.196 Base-Backbone interact. energy: -0.003 local terms energy: -64.827244 where: bonds (distance) C4'-P energy: -16.673 bonds (distance) P-C4' energy: -11.387 flat angles C4'-P-C4' energy: -15.209 flat angles P-C4'-P energy: -5.093 tors. eta vs tors. theta energy: -16.465 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: 6, replica: 8 ===================================== Write number: 12 Temperature: 1.150000 Total energy: -199.476092 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -199.476092 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -199.477205 (E_RNA) where: Base-Base interactions energy: -127.768 where: short stacking energy: -57.716 Base-Backbone interact. energy: -1.533 local terms energy: -70.176121 where: bonds (distance) C4'-P energy: -15.786 bonds (distance) P-C4' energy: -10.555 flat angles C4'-P-C4' energy: -17.726 flat angles P-C4'-P energy: -11.047 tors. eta vs tors. theta energy: -15.061 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: 10 ===================================== Write number: 12 Temperature: 1.200000 Total energy: -188.134581 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -188.134581 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -188.588969 (E_RNA) where: Base-Base interactions energy: -124.960 where: short stacking energy: -56.986 Base-Backbone interact. energy: -0.500 local terms energy: -63.129254 where: bonds (distance) C4'-P energy: -15.216 bonds (distance) P-C4' energy: -11.459 flat angles C4'-P-C4' energy: -10.372 flat angles P-C4'-P energy: -11.729 tors. eta vs tors. theta energy: -14.354 Dist. restrs. and SS energy: 0.454 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 12 Temperature: 1.250000 Total energy: -157.574107 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -157.574107 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -157.587433 (E_RNA) where: Base-Base interactions energy: -94.241 where: short stacking energy: -46.252 Base-Backbone interact. energy: 0.066 local terms energy: -63.412826 where: bonds (distance) C4'-P energy: -13.658 bonds (distance) P-C4' energy: -17.463 flat angles C4'-P-C4' energy: -14.703 flat angles P-C4'-P energy: -8.950 tors. eta vs tors. theta energy: -8.638 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: 5 ===================================== Write number: 12 Temperature: 1.300000 Total energy: -162.136818 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -162.136818 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -162.353121 (E_RNA) where: Base-Base interactions energy: -101.026 where: short stacking energy: -45.988 Base-Backbone interact. energy: -0.082 local terms energy: -61.245281 where: bonds (distance) C4'-P energy: -12.830 bonds (distance) P-C4' energy: -12.204 flat angles C4'-P-C4' energy: -15.659 flat angles P-C4'-P energy: -10.051 tors. eta vs tors. theta energy: -10.501 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: 10, replica: 4 ===================================== Write number: 12 Temperature: 1.350000 Total energy: -137.791532 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -137.791532 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -137.967238 (E_RNA) where: Base-Base interactions energy: -83.901 where: short stacking energy: -36.959 Base-Backbone interact. energy: 0.397 local terms energy: -54.463734 where: bonds (distance) C4'-P energy: -12.627 bonds (distance) P-C4' energy: -14.077 flat angles C4'-P-C4' energy: -12.155 flat angles P-C4'-P energy: -10.955 tors. eta vs tors. theta energy: -4.649 Dist. restrs. and SS energy: 0.176 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 13 Temperature: 0.900000 Total energy: -246.197796 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -246.197796 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -246.467682 (E_RNA) where: Base-Base interactions energy: -164.286 where: short stacking energy: -71.076 Base-Backbone interact. energy: -1.104 local terms energy: -81.077171 where: bonds (distance) C4'-P energy: -14.325 bonds (distance) P-C4' energy: -15.285 flat angles C4'-P-C4' energy: -15.988 flat angles P-C4'-P energy: -14.415 tors. eta vs tors. theta energy: -21.065 Dist. restrs. and SS energy: 0.270 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 13 Temperature: 0.950000 Total energy: -236.815951 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -236.815951 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -236.924327 (E_RNA) where: Base-Base interactions energy: -162.297 where: short stacking energy: -70.168 Base-Backbone interact. energy: -0.061 local terms energy: -74.566353 where: bonds (distance) C4'-P energy: -14.350 bonds (distance) P-C4' energy: -16.356 flat angles C4'-P-C4' energy: -14.079 flat angles P-C4'-P energy: -9.621 tors. eta vs tors. theta energy: -20.160 Dist. restrs. and SS energy: 0.108 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 13 Temperature: 1.000000 Total energy: -229.019246 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -229.019246 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -229.381870 (E_RNA) where: Base-Base interactions energy: -153.966 where: short stacking energy: -71.704 Base-Backbone interact. energy: -0.047 local terms energy: -75.368725 where: bonds (distance) C4'-P energy: -15.020 bonds (distance) P-C4' energy: -14.653 flat angles C4'-P-C4' energy: -16.120 flat angles P-C4'-P energy: -10.158 tors. eta vs tors. theta energy: -19.418 Dist. restrs. and SS energy: 0.363 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 13 Temperature: 1.050000 Total energy: -232.143854 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -232.143854 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -232.379868 (E_RNA) where: Base-Base interactions energy: -154.542 where: short stacking energy: -60.312 Base-Backbone interact. energy: -0.024 local terms energy: -77.813586 where: bonds (distance) C4'-P energy: -16.747 bonds (distance) P-C4' energy: -13.975 flat angles C4'-P-C4' energy: -17.450 flat angles P-C4'-P energy: -10.688 tors. eta vs tors. theta energy: -18.954 Dist. restrs. and SS energy: 0.236 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 13 Temperature: 1.100000 Total energy: -207.516433 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -207.516433 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -207.517761 (E_RNA) where: Base-Base interactions energy: -132.547 where: short stacking energy: -59.508 Base-Backbone interact. energy: -0.275 local terms energy: -74.695008 where: bonds (distance) C4'-P energy: -14.175 bonds (distance) P-C4' energy: -17.879 flat angles C4'-P-C4' energy: -15.728 flat angles P-C4'-P energy: -12.442 tors. eta vs tors. theta energy: -14.471 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: 10 ===================================== Write number: 13 Temperature: 1.150000 Total energy: -203.664717 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -203.664717 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -203.812848 (E_RNA) where: Base-Base interactions energy: -128.723 where: short stacking energy: -69.445 Base-Backbone interact. energy: -0.016 local terms energy: -75.073513 where: bonds (distance) C4'-P energy: -12.023 bonds (distance) P-C4' energy: -16.146 flat angles C4'-P-C4' energy: -15.762 flat angles P-C4'-P energy: -12.521 tors. eta vs tors. theta energy: -18.622 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: 7, replica: 8 ===================================== Write number: 13 Temperature: 1.200000 Total energy: -189.685043 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -189.685043 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -189.685043 (E_RNA) where: Base-Base interactions energy: -128.520 where: short stacking energy: -63.065 Base-Backbone interact. energy: -0.199 local terms energy: -60.965932 where: bonds (distance) C4'-P energy: -14.606 bonds (distance) P-C4' energy: -13.035 flat angles C4'-P-C4' energy: -12.874 flat angles P-C4'-P energy: -8.290 tors. eta vs tors. theta energy: -12.160 Dist. restrs. and SS energy: 0.000 (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: 13 Temperature: 1.250000 Total energy: -160.530383 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -160.530383 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -160.724279 (E_RNA) where: Base-Base interactions energy: -104.866 where: short stacking energy: -44.471 Base-Backbone interact. energy: -0.242 local terms energy: -55.616536 where: bonds (distance) C4'-P energy: -11.573 bonds (distance) P-C4' energy: -11.896 flat angles C4'-P-C4' energy: -13.922 flat angles P-C4'-P energy: -8.411 tors. eta vs tors. theta energy: -9.815 Dist. restrs. and SS energy: 0.194 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 13 Temperature: 1.300000 Total energy: -151.610251 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -151.610251 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -151.642321 (E_RNA) where: Base-Base interactions energy: -96.723 where: short stacking energy: -47.023 Base-Backbone interact. energy: -0.080 local terms energy: -54.839036 where: bonds (distance) C4'-P energy: -12.917 bonds (distance) P-C4' energy: -12.540 flat angles C4'-P-C4' energy: -13.109 flat angles P-C4'-P energy: -7.186 tors. eta vs tors. theta energy: -9.087 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: 10, replica: 4 ===================================== Write number: 13 Temperature: 1.350000 Total energy: -148.696788 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -148.696788 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -148.771638 (E_RNA) where: Base-Base interactions energy: -97.664 where: short stacking energy: -34.966 Base-Backbone interact. energy: -0.119 local terms energy: -50.988537 where: bonds (distance) C4'-P energy: -11.878 bonds (distance) P-C4' energy: -12.040 flat angles C4'-P-C4' energy: -12.832 flat angles P-C4'-P energy: -10.950 tors. eta vs tors. theta energy: -3.288 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: 6 ===================================== Write number: 14 Temperature: 0.900000 Total energy: -246.082589 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -246.082589 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -246.260773 (E_RNA) where: Base-Base interactions energy: -165.478 where: short stacking energy: -71.483 Base-Backbone interact. energy: -0.094 local terms energy: -80.689009 where: bonds (distance) C4'-P energy: -13.989 bonds (distance) P-C4' energy: -14.307 flat angles C4'-P-C4' energy: -18.140 flat angles P-C4'-P energy: -13.662 tors. eta vs tors. theta energy: -20.591 Dist. restrs. and SS energy: 0.178 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 14 Temperature: 0.950000 Total energy: -228.466671 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -228.466671 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -228.656751 (E_RNA) where: Base-Base interactions energy: -152.108 where: short stacking energy: -62.832 Base-Backbone interact. energy: -1.827 local terms energy: -74.721830 where: bonds (distance) C4'-P energy: -16.942 bonds (distance) P-C4' energy: -11.154 flat angles C4'-P-C4' energy: -16.674 flat angles P-C4'-P energy: -9.609 tors. eta vs tors. theta energy: -20.343 Dist. restrs. and SS energy: 0.190 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 14 Temperature: 1.000000 Total energy: -236.674375 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -236.674375 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -236.773474 (E_RNA) where: Base-Base interactions energy: -157.488 where: short stacking energy: -64.492 Base-Backbone interact. energy: -0.299 local terms energy: -78.987013 where: bonds (distance) C4'-P energy: -14.586 bonds (distance) P-C4' energy: -16.181 flat angles C4'-P-C4' energy: -17.757 flat angles P-C4'-P energy: -7.857 tors. eta vs tors. theta energy: -22.606 Dist. restrs. and SS energy: 0.099 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 14 Temperature: 1.050000 Total energy: -219.926705 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -219.926705 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -220.309133 (E_RNA) where: Base-Base interactions energy: -145.782 where: short stacking energy: -57.343 Base-Backbone interact. energy: -0.428 local terms energy: -74.099291 where: bonds (distance) C4'-P energy: -14.738 bonds (distance) P-C4' energy: -16.153 flat angles C4'-P-C4' energy: -15.754 flat angles P-C4'-P energy: -12.721 tors. eta vs tors. theta energy: -14.733 Dist. restrs. and SS energy: 0.382 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 14 Temperature: 1.100000 Total energy: -196.825985 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -196.825985 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -196.879830 (E_RNA) where: Base-Base interactions energy: -123.740 where: short stacking energy: -54.922 Base-Backbone interact. energy: 0.120 local terms energy: -73.259151 where: bonds (distance) C4'-P energy: -16.601 bonds (distance) P-C4' energy: -15.314 flat angles C4'-P-C4' energy: -17.246 flat angles P-C4'-P energy: -8.859 tors. eta vs tors. theta energy: -15.239 Dist. restrs. and SS energy: 0.054 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 14 Temperature: 1.150000 Total energy: -193.291842 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -193.291842 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -193.291842 (E_RNA) where: Base-Base interactions energy: -126.093 where: short stacking energy: -61.290 Base-Backbone interact. energy: -0.568 local terms energy: -66.630566 where: bonds (distance) C4'-P energy: -15.657 bonds (distance) P-C4' energy: -14.489 flat angles C4'-P-C4' energy: -13.006 flat angles P-C4'-P energy: -9.344 tors. eta vs tors. theta energy: -14.134 Dist. restrs. and SS energy: 0.000 (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: 14 Temperature: 1.200000 Total energy: -170.103695 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -170.103695 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -170.103695 (E_RNA) where: Base-Base interactions energy: -104.765 where: short stacking energy: -52.148 Base-Backbone interact. energy: -0.647 local terms energy: -64.691817 where: bonds (distance) C4'-P energy: -11.633 bonds (distance) P-C4' energy: -14.832 flat angles C4'-P-C4' energy: -15.664 flat angles P-C4'-P energy: -9.765 tors. eta vs tors. theta energy: -12.798 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 14 Temperature: 1.250000 Total energy: -196.564392 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -196.564392 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -196.968465 (E_RNA) where: Base-Base interactions energy: -125.116 where: short stacking energy: -60.090 Base-Backbone interact. energy: -0.315 local terms energy: -71.537536 where: bonds (distance) C4'-P energy: -12.962 bonds (distance) P-C4' energy: -13.552 flat angles C4'-P-C4' energy: -13.455 flat angles P-C4'-P energy: -9.779 tors. eta vs tors. theta energy: -21.790 Dist. restrs. and SS energy: 0.404 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 14 Temperature: 1.300000 Total energy: -159.465638 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -159.465638 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -159.689670 (E_RNA) where: Base-Base interactions energy: -94.116 where: short stacking energy: -36.208 Base-Backbone interact. energy: -0.683 local terms energy: -64.890922 where: bonds (distance) C4'-P energy: -7.593 bonds (distance) P-C4' energy: -16.163 flat angles C4'-P-C4' energy: -16.599 flat angles P-C4'-P energy: -14.797 tors. eta vs tors. theta energy: -9.739 Dist. restrs. and SS energy: 0.224 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 14 Temperature: 1.350000 Total energy: -154.067318 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -154.067318 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -154.232632 (E_RNA) where: Base-Base interactions energy: -100.938 where: short stacking energy: -42.217 Base-Backbone interact. energy: 0.450 local terms energy: -53.744662 where: bonds (distance) C4'-P energy: -13.119 bonds (distance) P-C4' energy: -15.659 flat angles C4'-P-C4' energy: -16.979 flat angles P-C4'-P energy: -4.833 tors. eta vs tors. theta energy: -3.155 Dist. restrs. and SS energy: 0.165 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 15 Temperature: 0.900000 Total energy: -245.850370 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -245.850370 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -245.999090 (E_RNA) where: Base-Base interactions energy: -162.666 where: short stacking energy: -71.417 Base-Backbone interact. energy: -0.627 local terms energy: -82.705719 where: bonds (distance) C4'-P energy: -15.331 bonds (distance) P-C4' energy: -15.340 flat angles C4'-P-C4' energy: -17.377 flat angles P-C4'-P energy: -10.773 tors. eta vs tors. theta energy: -23.885 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: 3 ===================================== Write number: 15 Temperature: 0.950000 Total energy: -223.745138 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -223.745138 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -223.826120 (E_RNA) where: Base-Base interactions energy: -151.121 where: short stacking energy: -72.193 Base-Backbone interact. energy: -0.823 local terms energy: -71.881882 where: bonds (distance) C4'-P energy: -14.771 bonds (distance) P-C4' energy: -12.435 flat angles C4'-P-C4' energy: -18.608 flat angles P-C4'-P energy: -4.943 tors. eta vs tors. theta energy: -21.124 Dist. restrs. and SS energy: 0.081 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 15 Temperature: 1.000000 Total energy: -227.063625 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -227.063625 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -227.260967 (E_RNA) where: Base-Base interactions energy: -151.425 where: short stacking energy: -74.474 Base-Backbone interact. energy: -0.219 local terms energy: -75.617204 where: bonds (distance) C4'-P energy: -13.672 bonds (distance) P-C4' energy: -15.454 flat angles C4'-P-C4' energy: -17.211 flat angles P-C4'-P energy: -7.681 tors. eta vs tors. theta energy: -21.599 Dist. restrs. and SS energy: 0.197 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 15 Temperature: 1.050000 Total energy: -217.544391 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -217.544391 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -217.547869 (E_RNA) where: Base-Base interactions energy: -145.552 where: short stacking energy: -75.956 Base-Backbone interact. energy: -0.526 local terms energy: -71.470288 where: bonds (distance) C4'-P energy: -14.280 bonds (distance) P-C4' energy: -12.411 flat angles C4'-P-C4' energy: -15.074 flat angles P-C4'-P energy: -11.106 tors. eta vs tors. theta energy: -18.600 Dist. restrs. and SS energy: 0.003 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 15 Temperature: 1.100000 Total energy: -221.392095 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -221.392095 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -221.764611 (E_RNA) where: Base-Base interactions energy: -144.191 where: short stacking energy: -61.957 Base-Backbone interact. energy: -0.069 local terms energy: -77.503734 where: bonds (distance) C4'-P energy: -14.072 bonds (distance) P-C4' energy: -16.406 flat angles C4'-P-C4' energy: -18.461 flat angles P-C4'-P energy: -11.945 tors. eta vs tors. theta energy: -16.620 Dist. restrs. and SS energy: 0.373 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 15 Temperature: 1.150000 Total energy: -200.526292 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -200.526292 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -200.540289 (E_RNA) where: Base-Base interactions energy: -127.729 where: short stacking energy: -54.426 Base-Backbone interact. energy: -0.180 local terms energy: -72.631655 where: bonds (distance) C4'-P energy: -14.028 bonds (distance) P-C4' energy: -18.225 flat angles C4'-P-C4' energy: -18.412 flat angles P-C4'-P energy: -9.429 tors. eta vs tors. theta energy: -12.539 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: 5 ===================================== Write number: 15 Temperature: 1.200000 Total energy: -169.846530 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -169.846530 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -169.855700 (E_RNA) where: Base-Base interactions energy: -102.042 where: short stacking energy: -53.215 Base-Backbone interact. energy: -1.441 local terms energy: -66.372845 where: bonds (distance) C4'-P energy: -16.461 bonds (distance) P-C4' energy: -7.570 flat angles C4'-P-C4' energy: -13.550 flat angles P-C4'-P energy: -12.576 tors. eta vs tors. theta energy: -16.216 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: 8, replica: 1 ===================================== Write number: 15 Temperature: 1.250000 Total energy: -167.508071 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -167.508071 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -167.654951 (E_RNA) where: Base-Base interactions energy: -106.689 where: short stacking energy: -54.523 Base-Backbone interact. energy: -0.237 local terms energy: -60.728881 where: bonds (distance) C4'-P energy: -7.288 bonds (distance) P-C4' energy: -13.882 flat angles C4'-P-C4' energy: -13.661 flat angles P-C4'-P energy: -10.332 tors. eta vs tors. theta energy: -15.565 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: 9, replica: 8 ===================================== Write number: 15 Temperature: 1.300000 Total energy: -179.284588 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -179.284588 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -180.172400 (E_RNA) where: Base-Base interactions energy: -116.804 where: short stacking energy: -58.665 Base-Backbone interact. energy: -0.021 local terms energy: -63.347091 where: bonds (distance) C4'-P energy: -11.459 bonds (distance) P-C4' energy: -10.218 flat angles C4'-P-C4' energy: -17.213 flat angles P-C4'-P energy: -7.908 tors. eta vs tors. theta energy: -16.549 Dist. restrs. and SS energy: 0.888 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 15 Temperature: 1.350000 Total energy: -145.279247 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -145.279247 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -145.284903 (E_RNA) where: Base-Base interactions energy: -86.952 where: short stacking energy: -42.440 Base-Backbone interact. energy: 2.703 local terms energy: -61.035538 where: bonds (distance) C4'-P energy: -9.476 bonds (distance) P-C4' energy: -17.914 flat angles C4'-P-C4' energy: -12.720 flat angles P-C4'-P energy: -10.475 tors. eta vs tors. theta energy: -10.451 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: 1, replica: 6 ===================================== Write number: 16 Temperature: 0.900000 Total energy: -245.050470 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -245.050470 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -245.651149 (E_RNA) where: Base-Base interactions energy: -166.593 where: short stacking energy: -77.955 Base-Backbone interact. energy: -0.140 local terms energy: -78.918002 where: bonds (distance) C4'-P energy: -12.206 bonds (distance) P-C4' energy: -18.020 flat angles C4'-P-C4' energy: -18.309 flat angles P-C4'-P energy: -9.876 tors. eta vs tors. theta energy: -20.508 Dist. restrs. and SS energy: 0.601 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 16 Temperature: 0.950000 Total energy: -240.161907 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -240.161907 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -240.225956 (E_RNA) where: Base-Base interactions energy: -160.854 where: short stacking energy: -68.992 Base-Backbone interact. energy: -0.000 local terms energy: -79.371335 where: bonds (distance) C4'-P energy: -13.704 bonds (distance) P-C4' energy: -16.060 flat angles C4'-P-C4' energy: -17.988 flat angles P-C4'-P energy: -10.109 tors. eta vs tors. theta energy: -21.510 Dist. restrs. and SS energy: 0.064 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 16 Temperature: 1.000000 Total energy: -204.979350 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -204.979350 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -205.055833 (E_RNA) where: Base-Base interactions energy: -128.101 where: short stacking energy: -61.984 Base-Backbone interact. energy: -0.058 local terms energy: -76.897547 where: bonds (distance) C4'-P energy: -17.186 bonds (distance) P-C4' energy: -15.557 flat angles C4'-P-C4' energy: -16.117 flat angles P-C4'-P energy: -12.412 tors. eta vs tors. theta energy: -15.626 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: 4, replica: 2 ===================================== Write number: 16 Temperature: 1.050000 Total energy: -213.351869 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -213.351869 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -213.355516 (E_RNA) where: Base-Base interactions energy: -141.601 where: short stacking energy: -66.333 Base-Backbone interact. energy: -0.021 local terms energy: -71.732909 where: bonds (distance) C4'-P energy: -13.869 bonds (distance) P-C4' energy: -18.852 flat angles C4'-P-C4' energy: -13.812 flat angles P-C4'-P energy: -8.781 tors. eta vs tors. theta energy: -16.420 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: 10 ===================================== Write number: 16 Temperature: 1.100000 Total energy: -208.141920 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -208.141920 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -208.141920 (E_RNA) where: Base-Base interactions energy: -135.821 where: short stacking energy: -71.176 Base-Backbone interact. energy: -0.138 local terms energy: -72.183515 where: bonds (distance) C4'-P energy: -13.439 bonds (distance) P-C4' energy: -13.986 flat angles C4'-P-C4' energy: -15.844 flat angles P-C4'-P energy: -9.097 tors. eta vs tors. theta energy: -19.817 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: 6, replica: 9 ===================================== Write number: 16 Temperature: 1.150000 Total energy: -217.563794 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -217.563794 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -217.940473 (E_RNA) where: Base-Base interactions energy: -149.915 where: short stacking energy: -73.699 Base-Backbone interact. energy: -0.061 local terms energy: -67.963825 where: bonds (distance) C4'-P energy: -13.066 bonds (distance) P-C4' energy: -14.240 flat angles C4'-P-C4' energy: -14.092 flat angles P-C4'-P energy: -5.989 tors. eta vs tors. theta energy: -20.576 Dist. restrs. and SS energy: 0.377 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 16 Temperature: 1.200000 Total energy: -186.218320 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -186.218320 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -186.387233 (E_RNA) where: Base-Base interactions energy: -114.311 where: short stacking energy: -49.577 Base-Backbone interact. energy: -0.189 local terms energy: -71.886999 where: bonds (distance) C4'-P energy: -15.222 bonds (distance) P-C4' energy: -17.600 flat angles C4'-P-C4' energy: -16.865 flat angles P-C4'-P energy: -7.770 tors. eta vs tors. theta energy: -14.429 Dist. restrs. and SS energy: 0.169 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 16 Temperature: 1.250000 Total energy: -156.342158 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -156.342158 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -156.342158 (E_RNA) where: Base-Base interactions energy: -100.207 where: short stacking energy: -45.057 Base-Backbone interact. energy: -0.130 local terms energy: -56.005155 where: bonds (distance) C4'-P energy: -17.968 bonds (distance) P-C4' energy: -9.245 flat angles C4'-P-C4' energy: -12.869 flat angles P-C4'-P energy: -5.082 tors. eta vs tors. theta energy: -10.842 Dist. restrs. and SS energy: 0.000 (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: 16 Temperature: 1.300000 Total energy: -154.860261 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -154.860261 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -154.862519 (E_RNA) where: Base-Base interactions energy: -103.557 where: short stacking energy: -43.468 Base-Backbone interact. energy: -0.913 local terms energy: -50.392548 where: bonds (distance) C4'-P energy: -11.395 bonds (distance) P-C4' energy: -16.902 flat angles C4'-P-C4' energy: -7.956 flat angles P-C4'-P energy: -11.089 tors. eta vs tors. theta energy: -3.050 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: 8 ===================================== Write number: 16 Temperature: 1.350000 Total energy: -152.311553 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -152.311553 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -152.615963 (E_RNA) where: Base-Base interactions energy: -98.969 where: short stacking energy: -51.730 Base-Backbone interact. energy: -0.477 local terms energy: -53.170072 where: bonds (distance) C4'-P energy: -13.790 bonds (distance) P-C4' energy: -14.173 flat angles C4'-P-C4' energy: -11.661 flat angles P-C4'-P energy: -7.916 tors. eta vs tors. theta energy: -5.630 Dist. restrs. and SS energy: 0.304 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 17 Temperature: 0.900000 Total energy: -238.338884 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -238.338884 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -239.124675 (E_RNA) where: Base-Base interactions energy: -155.859 where: short stacking energy: -75.260 Base-Backbone interact. energy: -0.021 local terms energy: -83.244910 where: bonds (distance) C4'-P energy: -15.289 bonds (distance) P-C4' energy: -13.433 flat angles C4'-P-C4' energy: -17.441 flat angles P-C4'-P energy: -12.356 tors. eta vs tors. theta energy: -24.726 Dist. restrs. and SS energy: 0.786 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 17 Temperature: 0.950000 Total energy: -246.217193 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -246.217193 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -246.607721 (E_RNA) where: Base-Base interactions energy: -171.081 where: short stacking energy: -72.191 Base-Backbone interact. energy: -0.915 local terms energy: -74.612021 where: bonds (distance) C4'-P energy: -14.983 bonds (distance) P-C4' energy: -13.940 flat angles C4'-P-C4' energy: -14.441 flat angles P-C4'-P energy: -9.919 tors. eta vs tors. theta energy: -21.329 Dist. restrs. and SS energy: 0.391 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 17 Temperature: 1.000000 Total energy: -215.877163 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -215.877163 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -215.980093 (E_RNA) where: Base-Base interactions energy: -145.780 where: short stacking energy: -68.795 Base-Backbone interact. energy: -0.101 local terms energy: -70.099148 where: bonds (distance) C4'-P energy: -13.444 bonds (distance) P-C4' energy: -11.991 flat angles C4'-P-C4' energy: -17.339 flat angles P-C4'-P energy: -11.420 tors. eta vs tors. theta energy: -15.906 Dist. restrs. and SS energy: 0.103 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 17 Temperature: 1.050000 Total energy: -227.420343 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -227.420343 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -227.469347 (E_RNA) where: Base-Base interactions energy: -151.277 where: short stacking energy: -65.249 Base-Backbone interact. energy: 2.680 local terms energy: -78.872893 where: bonds (distance) C4'-P energy: -14.046 bonds (distance) P-C4' energy: -17.554 flat angles C4'-P-C4' energy: -14.877 flat angles P-C4'-P energy: -13.266 tors. eta vs tors. theta energy: -19.130 Dist. restrs. and SS energy: 0.049 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 17 Temperature: 1.100000 Total energy: -193.028155 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -193.028155 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -193.102734 (E_RNA) where: Base-Base interactions energy: -128.238 where: short stacking energy: -58.938 Base-Backbone interact. energy: -0.157 local terms energy: -64.707897 where: bonds (distance) C4'-P energy: -12.492 bonds (distance) P-C4' energy: -18.196 flat angles C4'-P-C4' energy: -16.113 flat angles P-C4'-P energy: -10.264 tors. eta vs tors. theta energy: -7.643 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: 6, replica: 9 ===================================== Write number: 17 Temperature: 1.150000 Total energy: -191.508329 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -191.508329 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -191.610863 (E_RNA) where: Base-Base interactions energy: -123.869 where: short stacking energy: -64.073 Base-Backbone interact. energy: -0.175 local terms energy: -67.566712 where: bonds (distance) C4'-P energy: -12.419 bonds (distance) P-C4' energy: -11.999 flat angles C4'-P-C4' energy: -17.194 flat angles P-C4'-P energy: -9.270 tors. eta vs tors. theta energy: -16.684 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: 1 ===================================== Write number: 17 Temperature: 1.200000 Total energy: -187.293314 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -187.293314 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -187.307237 (E_RNA) where: Base-Base interactions energy: -121.389 where: short stacking energy: -58.822 Base-Backbone interact. energy: -0.026 local terms energy: -65.892607 where: bonds (distance) C4'-P energy: -8.956 bonds (distance) P-C4' energy: -14.441 flat angles C4'-P-C4' energy: -18.154 flat angles P-C4'-P energy: -11.789 tors. eta vs tors. theta energy: -12.552 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: 4 ===================================== Write number: 17 Temperature: 1.250000 Total energy: -162.878072 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -162.878072 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -162.920280 (E_RNA) where: Base-Base interactions energy: -100.029 where: short stacking energy: -50.509 Base-Backbone interact. energy: -0.492 local terms energy: -62.399322 where: bonds (distance) C4'-P energy: -17.120 bonds (distance) P-C4' energy: -12.807 flat angles C4'-P-C4' energy: -14.842 flat angles P-C4'-P energy: -2.109 tors. eta vs tors. theta energy: -15.521 Dist. restrs. and SS energy: 0.042 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 17 Temperature: 1.300000 Total energy: -174.844942 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -174.844942 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -175.185892 (E_RNA) where: Base-Base interactions energy: -108.465 where: short stacking energy: -52.658 Base-Backbone interact. energy: -0.217 local terms energy: -66.504358 where: bonds (distance) C4'-P energy: -17.798 bonds (distance) P-C4' energy: -15.885 flat angles C4'-P-C4' energy: -10.860 flat angles P-C4'-P energy: -9.895 tors. eta vs tors. theta energy: -12.066 Dist. restrs. and SS energy: 0.341 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 17 Temperature: 1.350000 Total energy: -145.135739 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -145.135739 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -145.251458 (E_RNA) where: Base-Base interactions energy: -91.881 where: short stacking energy: -38.546 Base-Backbone interact. energy: -0.412 local terms energy: -52.958647 where: bonds (distance) C4'-P energy: -11.878 bonds (distance) P-C4' energy: -16.622 flat angles C4'-P-C4' energy: -15.733 flat angles P-C4'-P energy: -5.033 tors. eta vs tors. theta energy: -3.693 Dist. restrs. and SS energy: 0.116 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 18 Temperature: 0.900000 Total energy: -244.638375 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -244.638375 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -244.941493 (E_RNA) where: Base-Base interactions energy: -166.945 where: short stacking energy: -74.303 Base-Backbone interact. energy: -0.072 local terms energy: -77.924663 where: bonds (distance) C4'-P energy: -14.755 bonds (distance) P-C4' energy: -15.640 flat angles C4'-P-C4' energy: -15.513 flat angles P-C4'-P energy: -10.247 tors. eta vs tors. theta energy: -21.769 Dist. restrs. and SS energy: 0.303 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 18 Temperature: 0.950000 Total energy: -238.290379 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -238.290379 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -238.675188 (E_RNA) where: Base-Base interactions energy: -160.625 where: short stacking energy: -68.865 Base-Backbone interact. energy: -0.176 local terms energy: -77.873671 where: bonds (distance) C4'-P energy: -14.802 bonds (distance) P-C4' energy: -18.181 flat angles C4'-P-C4' energy: -18.385 flat angles P-C4'-P energy: -8.225 tors. eta vs tors. theta energy: -18.281 Dist. restrs. and SS energy: 0.385 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 18 Temperature: 1.000000 Total energy: -233.455578 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -233.455578 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -233.859990 (E_RNA) where: Base-Base interactions energy: -156.267 where: short stacking energy: -71.366 Base-Backbone interact. energy: -0.295 local terms energy: -77.297453 where: bonds (distance) C4'-P energy: -16.727 bonds (distance) P-C4' energy: -15.892 flat angles C4'-P-C4' energy: -15.189 flat angles P-C4'-P energy: -12.415 tors. eta vs tors. theta energy: -17.076 Dist. restrs. and SS energy: 0.404 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 18 Temperature: 1.050000 Total energy: -199.260922 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -199.260922 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -199.260922 (E_RNA) where: Base-Base interactions energy: -125.710 where: short stacking energy: -51.652 Base-Backbone interact. energy: -0.202 local terms energy: -73.349044 where: bonds (distance) C4'-P energy: -15.802 bonds (distance) P-C4' energy: -16.466 flat angles C4'-P-C4' energy: -16.985 flat angles P-C4'-P energy: -13.082 tors. eta vs tors. theta energy: -11.014 Dist. restrs. and SS energy: 0.000 (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: 18 Temperature: 1.100000 Total energy: -193.510698 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -193.510698 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -194.279816 (E_RNA) where: Base-Base interactions energy: -127.960 where: short stacking energy: -53.725 Base-Backbone interact. energy: -0.933 local terms energy: -65.386823 where: bonds (distance) C4'-P energy: -14.150 bonds (distance) P-C4' energy: -13.567 flat angles C4'-P-C4' energy: -13.467 flat angles P-C4'-P energy: -8.291 tors. eta vs tors. theta energy: -15.912 Dist. restrs. and SS energy: 0.769 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 18 Temperature: 1.150000 Total energy: -184.603472 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -184.603472 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -184.607283 (E_RNA) where: Base-Base interactions energy: -117.076 where: short stacking energy: -53.844 Base-Backbone interact. energy: -0.490 local terms energy: -67.040540 where: bonds (distance) C4'-P energy: -13.326 bonds (distance) P-C4' energy: -15.053 flat angles C4'-P-C4' energy: -16.696 flat angles P-C4'-P energy: -10.196 tors. eta vs tors. theta energy: -11.769 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: 4 ===================================== Write number: 18 Temperature: 1.200000 Total energy: -167.367104 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -167.367104 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -167.367104 (E_RNA) where: Base-Base interactions energy: -102.997 where: short stacking energy: -50.528 Base-Backbone interact. energy: -0.041 local terms energy: -64.328898 where: bonds (distance) C4'-P energy: -13.438 bonds (distance) P-C4' energy: -14.617 flat angles C4'-P-C4' energy: -15.619 flat angles P-C4'-P energy: -7.988 tors. eta vs tors. theta energy: -12.668 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: 8, replica: 1 ===================================== Write number: 18 Temperature: 1.250000 Total energy: -184.771540 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -184.771540 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -184.860233 (E_RNA) where: Base-Base interactions energy: -120.174 where: short stacking energy: -59.314 Base-Backbone interact. energy: -0.050 local terms energy: -64.636640 where: bonds (distance) C4'-P energy: -14.768 bonds (distance) P-C4' energy: -14.039 flat angles C4'-P-C4' energy: -13.740 flat angles P-C4'-P energy: -6.915 tors. eta vs tors. theta energy: -15.174 Dist. restrs. and SS energy: 0.089 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 18 Temperature: 1.300000 Total energy: -180.622162 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -180.622162 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -180.983295 (E_RNA) where: Base-Base interactions energy: -126.560 where: short stacking energy: -49.928 Base-Backbone interact. energy: -0.197 local terms energy: -54.226474 where: bonds (distance) C4'-P energy: -10.150 bonds (distance) P-C4' energy: -12.606 flat angles C4'-P-C4' energy: -14.318 flat angles P-C4'-P energy: -5.078 tors. eta vs tors. theta energy: -12.074 Dist. restrs. and SS energy: 0.361 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 18 Temperature: 1.350000 Total energy: -151.411688 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -151.411688 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -151.525162 (E_RNA) where: Base-Base interactions energy: -90.809 where: short stacking energy: -36.792 Base-Backbone interact. energy: 0.921 local terms energy: -61.636994 where: bonds (distance) C4'-P energy: -11.907 bonds (distance) P-C4' energy: -17.756 flat angles C4'-P-C4' energy: -14.348 flat angles P-C4'-P energy: -7.914 tors. eta vs tors. theta energy: -9.712 Dist. restrs. and SS energy: 0.113 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 19 Temperature: 0.900000 Total energy: -247.581824 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -247.581824 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -247.913877 (E_RNA) where: Base-Base interactions energy: -166.399 where: short stacking energy: -72.977 Base-Backbone interact. energy: -0.629 local terms energy: -80.885989 where: bonds (distance) C4'-P energy: -16.842 bonds (distance) P-C4' energy: -12.335 flat angles C4'-P-C4' energy: -17.732 flat angles P-C4'-P energy: -12.934 tors. eta vs tors. theta energy: -21.043 Dist. restrs. and SS energy: 0.332 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 19 Temperature: 0.950000 Total energy: -244.961711 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -244.961711 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -245.391105 (E_RNA) where: Base-Base interactions energy: -167.540 where: short stacking energy: -73.203 Base-Backbone interact. energy: -0.047 local terms energy: -77.804104 where: bonds (distance) C4'-P energy: -15.674 bonds (distance) P-C4' energy: -13.722 flat angles C4'-P-C4' energy: -15.111 flat angles P-C4'-P energy: -10.243 tors. eta vs tors. theta energy: -23.054 Dist. restrs. and SS energy: 0.429 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 19 Temperature: 1.000000 Total energy: -230.251486 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -230.251486 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -230.579479 (E_RNA) where: Base-Base interactions energy: -151.405 where: short stacking energy: -69.798 Base-Backbone interact. energy: -0.972 local terms energy: -78.202417 where: bonds (distance) C4'-P energy: -12.801 bonds (distance) P-C4' energy: -15.393 flat angles C4'-P-C4' energy: -18.833 flat angles P-C4'-P energy: -11.600 tors. eta vs tors. theta energy: -19.575 Dist. restrs. and SS energy: 0.328 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 19 Temperature: 1.050000 Total energy: -215.768590 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -215.768590 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -215.931247 (E_RNA) where: Base-Base interactions energy: -151.133 where: short stacking energy: -64.569 Base-Backbone interact. energy: 2.656 local terms energy: -67.454311 where: bonds (distance) C4'-P energy: -13.961 bonds (distance) P-C4' energy: -13.899 flat angles C4'-P-C4' energy: -15.082 flat angles P-C4'-P energy: -10.020 tors. eta vs tors. theta energy: -14.492 Dist. restrs. and SS energy: 0.163 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 19 Temperature: 1.100000 Total energy: -214.470470 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -214.470470 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -214.725829 (E_RNA) where: Base-Base interactions energy: -145.456 where: short stacking energy: -52.754 Base-Backbone interact. energy: -0.725 local terms energy: -68.544741 where: bonds (distance) C4'-P energy: -15.981 bonds (distance) P-C4' energy: -15.110 flat angles C4'-P-C4' energy: -15.232 flat angles P-C4'-P energy: -5.830 tors. eta vs tors. theta energy: -16.391 Dist. restrs. and SS energy: 0.255 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 19 Temperature: 1.150000 Total energy: -169.355855 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -169.355855 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -169.355855 (E_RNA) where: Base-Base interactions energy: -105.633 where: short stacking energy: -52.072 Base-Backbone interact. energy: -0.630 local terms energy: -63.093729 where: bonds (distance) C4'-P energy: -12.452 bonds (distance) P-C4' energy: -14.607 flat angles C4'-P-C4' energy: -17.952 flat angles P-C4'-P energy: -10.335 tors. eta vs tors. theta energy: -7.747 Dist. restrs. and SS energy: -0.000 (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: 19 Temperature: 1.200000 Total energy: -168.155217 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -168.155217 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -168.320005 (E_RNA) where: Base-Base interactions energy: -100.222 where: short stacking energy: -48.823 Base-Backbone interact. energy: -0.023 local terms energy: -68.074619 where: bonds (distance) C4'-P energy: -13.964 bonds (distance) P-C4' energy: -11.279 flat angles C4'-P-C4' energy: -18.112 flat angles P-C4'-P energy: -11.715 tors. eta vs tors. theta energy: -13.005 Dist. restrs. and SS energy: 0.165 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 19 Temperature: 1.250000 Total energy: -167.920362 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -167.920362 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -168.263037 (E_RNA) where: Base-Base interactions energy: -100.377 where: short stacking energy: -46.464 Base-Backbone interact. energy: -0.232 local terms energy: -67.654548 where: bonds (distance) C4'-P energy: -15.397 bonds (distance) P-C4' energy: -14.301 flat angles C4'-P-C4' energy: -19.636 flat angles P-C4'-P energy: -5.493 tors. eta vs tors. theta energy: -12.828 Dist. restrs. and SS energy: 0.343 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 19 Temperature: 1.300000 Total energy: -171.515497 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -171.515497 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -171.558214 (E_RNA) where: Base-Base interactions energy: -103.697 where: short stacking energy: -48.930 Base-Backbone interact. energy: -0.141 local terms energy: -67.719836 where: bonds (distance) C4'-P energy: -15.232 bonds (distance) P-C4' energy: -15.715 flat angles C4'-P-C4' energy: -13.594 flat angles P-C4'-P energy: -11.611 tors. eta vs tors. theta energy: -11.568 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: 8 ===================================== Write number: 19 Temperature: 1.350000 Total energy: -149.941413 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -149.941413 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -150.147996 (E_RNA) where: Base-Base interactions energy: -85.470 where: short stacking energy: -33.682 Base-Backbone interact. energy: -0.302 local terms energy: -64.375399 where: bonds (distance) C4'-P energy: -12.235 bonds (distance) P-C4' energy: -15.758 flat angles C4'-P-C4' energy: -15.959 flat angles P-C4'-P energy: -11.114 tors. eta vs tors. theta energy: -9.310 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: 10 ===================================== Write number: 20 Temperature: 0.900000 Total energy: -244.610858 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -244.610858 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -244.875578 (E_RNA) where: Base-Base interactions energy: -159.653 where: short stacking energy: -72.778 Base-Backbone interact. energy: -0.025 local terms energy: -85.196863 where: bonds (distance) C4'-P energy: -15.632 bonds (distance) P-C4' energy: -14.356 flat angles C4'-P-C4' energy: -16.045 flat angles P-C4'-P energy: -13.450 tors. eta vs tors. theta energy: -25.713 Dist. restrs. and SS energy: 0.265 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 20 Temperature: 0.950000 Total energy: -242.484872 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -242.484872 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -242.848632 (E_RNA) where: Base-Base interactions energy: -161.562 where: short stacking energy: -69.457 Base-Backbone interact. energy: -0.364 local terms energy: -80.922006 where: bonds (distance) C4'-P energy: -17.509 bonds (distance) P-C4' energy: -15.140 flat angles C4'-P-C4' energy: -15.841 flat angles P-C4'-P energy: -13.015 tors. eta vs tors. theta energy: -19.418 Dist. restrs. and SS energy: 0.364 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 20 Temperature: 1.000000 Total energy: -233.054817 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -233.054817 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -233.191869 (E_RNA) where: Base-Base interactions energy: -158.259 where: short stacking energy: -69.685 Base-Backbone interact. energy: -0.002 local terms energy: -74.931582 where: bonds (distance) C4'-P energy: -17.098 bonds (distance) P-C4' energy: -10.238 flat angles C4'-P-C4' energy: -14.977 flat angles P-C4'-P energy: -12.262 tors. eta vs tors. theta energy: -20.357 Dist. restrs. and SS energy: 0.137 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 20 Temperature: 1.050000 Total energy: -227.316131 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -227.316131 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -227.316131 (E_RNA) where: Base-Base interactions energy: -153.219 where: short stacking energy: -71.702 Base-Backbone interact. energy: -0.015 local terms energy: -74.082113 where: bonds (distance) C4'-P energy: -13.140 bonds (distance) P-C4' energy: -14.807 flat angles C4'-P-C4' energy: -15.901 flat angles P-C4'-P energy: -9.201 tors. eta vs tors. theta energy: -21.032 Dist. restrs. and SS energy: 0.000 (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: 20 Temperature: 1.100000 Total energy: -209.129029 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -209.129029 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -209.131260 (E_RNA) where: Base-Base interactions energy: -141.212 where: short stacking energy: -70.926 Base-Backbone interact. energy: -0.051 local terms energy: -67.868439 where: bonds (distance) C4'-P energy: -16.312 bonds (distance) P-C4' energy: -13.739 flat angles C4'-P-C4' energy: -13.376 flat angles P-C4'-P energy: -8.510 tors. eta vs tors. theta energy: -15.932 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: 20 Temperature: 1.150000 Total energy: -164.092854 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -164.092854 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -164.172436 (E_RNA) where: Base-Base interactions energy: -99.655 where: short stacking energy: -37.861 Base-Backbone interact. energy: -0.073 local terms energy: -64.444459 where: bonds (distance) C4'-P energy: -17.967 bonds (distance) P-C4' energy: -16.896 flat angles C4'-P-C4' energy: -17.278 flat angles P-C4'-P energy: -5.540 tors. eta vs tors. theta energy: -6.764 Dist. restrs. and SS energy: 0.080 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 20 Temperature: 1.200000 Total energy: -186.612610 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -186.612610 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -186.727737 (E_RNA) where: Base-Base interactions energy: -124.291 where: short stacking energy: -56.441 Base-Backbone interact. energy: -0.728 local terms energy: -61.708657 where: bonds (distance) C4'-P energy: -10.855 bonds (distance) P-C4' energy: -14.058 flat angles C4'-P-C4' energy: -12.917 flat angles P-C4'-P energy: -10.337 tors. eta vs tors. theta energy: -13.542 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: 8, replica: 9 ===================================== Write number: 20 Temperature: 1.250000 Total energy: -172.418911 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -172.418911 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -173.121284 (E_RNA) where: Base-Base interactions energy: -109.569 where: short stacking energy: -48.823 Base-Backbone interact. energy: -0.154 local terms energy: -63.398343 where: bonds (distance) C4'-P energy: -14.946 bonds (distance) P-C4' energy: -12.080 flat angles C4'-P-C4' energy: -16.132 flat angles P-C4'-P energy: -9.829 tors. eta vs tors. theta energy: -10.411 Dist. restrs. and SS energy: 0.702 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 20 Temperature: 1.300000 Total energy: -160.405464 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -160.405464 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -160.443413 (E_RNA) where: Base-Base interactions energy: -100.321 where: short stacking energy: -45.834 Base-Backbone interact. energy: -0.940 local terms energy: -59.182342 where: bonds (distance) C4'-P energy: -15.319 bonds (distance) P-C4' energy: -12.974 flat angles C4'-P-C4' energy: -16.716 flat angles P-C4'-P energy: -6.347 tors. eta vs tors. theta energy: -7.827 Dist. restrs. and SS energy: 0.038 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 20 Temperature: 1.350000 Total energy: -153.385361 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -153.385361 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -153.385361 (E_RNA) where: Base-Base interactions energy: -97.418 where: short stacking energy: -46.746 Base-Backbone interact. energy: -0.103 local terms energy: -55.864958 where: bonds (distance) C4'-P energy: -16.173 bonds (distance) P-C4' energy: -11.748 flat angles C4'-P-C4' energy: -13.758 flat angles P-C4'-P energy: -4.459 tors. eta vs tors. theta energy: -9.728 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 21 Temperature: 0.900000 Total energy: -244.135413 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -244.135413 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -244.143487 (E_RNA) where: Base-Base interactions energy: -158.102 where: short stacking energy: -75.355 Base-Backbone interact. energy: -3.451 local terms energy: -82.591408 where: bonds (distance) C4'-P energy: -16.067 bonds (distance) P-C4' energy: -14.044 flat angles C4'-P-C4' energy: -17.888 flat angles P-C4'-P energy: -10.212 tors. eta vs tors. theta energy: -24.381 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: 21 Temperature: 0.950000 Total energy: -241.993047 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -241.993047 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -242.541604 (E_RNA) where: Base-Base interactions energy: -158.214 where: short stacking energy: -78.905 Base-Backbone interact. energy: -0.000 local terms energy: -84.327197 where: bonds (distance) C4'-P energy: -16.448 bonds (distance) P-C4' energy: -16.883 flat angles C4'-P-C4' energy: -16.289 flat angles P-C4'-P energy: -12.860 tors. eta vs tors. theta energy: -21.847 Dist. restrs. and SS energy: 0.549 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 21 Temperature: 1.000000 Total energy: -237.846553 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -237.846553 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -238.197300 (E_RNA) where: Base-Base interactions energy: -162.893 where: short stacking energy: -66.342 Base-Backbone interact. energy: -0.200 local terms energy: -75.104393 where: bonds (distance) C4'-P energy: -14.573 bonds (distance) P-C4' energy: -17.420 flat angles C4'-P-C4' energy: -14.409 flat angles P-C4'-P energy: -9.607 tors. eta vs tors. theta energy: -19.095 Dist. restrs. and SS energy: 0.351 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 21 Temperature: 1.050000 Total energy: -207.847992 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -207.847992 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -207.861652 (E_RNA) where: Base-Base interactions energy: -138.203 where: short stacking energy: -74.569 Base-Backbone interact. energy: 0.158 local terms energy: -69.816071 where: bonds (distance) C4'-P energy: -13.682 bonds (distance) P-C4' energy: -11.876 flat angles C4'-P-C4' energy: -16.281 flat angles P-C4'-P energy: -9.611 tors. eta vs tors. theta energy: -18.366 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: 2 ===================================== Write number: 21 Temperature: 1.100000 Total energy: -223.336813 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -223.336813 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -223.592518 (E_RNA) where: Base-Base interactions energy: -142.191 where: short stacking energy: -65.320 Base-Backbone interact. energy: -0.004 local terms energy: -81.397517 where: bonds (distance) C4'-P energy: -14.110 bonds (distance) P-C4' energy: -18.731 flat angles C4'-P-C4' energy: -16.768 flat angles P-C4'-P energy: -11.519 tors. eta vs tors. theta energy: -20.270 Dist. restrs. and SS energy: 0.256 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 21 Temperature: 1.150000 Total energy: -199.066708 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -199.066708 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -199.570790 (E_RNA) where: Base-Base interactions energy: -136.373 where: short stacking energy: -59.876 Base-Backbone interact. energy: -0.135 local terms energy: -63.062067 where: bonds (distance) C4'-P energy: -15.623 bonds (distance) P-C4' energy: -12.806 flat angles C4'-P-C4' energy: -11.968 flat angles P-C4'-P energy: -9.658 tors. eta vs tors. theta energy: -13.007 Dist. restrs. and SS energy: 0.504 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 21 Temperature: 1.200000 Total energy: -166.417452 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -166.417452 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -166.696409 (E_RNA) where: Base-Base interactions energy: -95.737 where: short stacking energy: -44.788 Base-Backbone interact. energy: -0.175 local terms energy: -70.784914 where: bonds (distance) C4'-P energy: -15.239 bonds (distance) P-C4' energy: -18.799 flat angles C4'-P-C4' energy: -13.022 flat angles P-C4'-P energy: -12.233 tors. eta vs tors. theta energy: -11.491 Dist. restrs. and SS energy: 0.279 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 21 Temperature: 1.250000 Total energy: -189.184694 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -189.184694 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -189.570122 (E_RNA) where: Base-Base interactions energy: -122.422 where: short stacking energy: -49.297 Base-Backbone interact. energy: -0.067 local terms energy: -67.081644 where: bonds (distance) C4'-P energy: -11.180 bonds (distance) P-C4' energy: -13.668 flat angles C4'-P-C4' energy: -17.192 flat angles P-C4'-P energy: -11.559 tors. eta vs tors. theta energy: -13.482 Dist. restrs. and SS energy: 0.385 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 21 Temperature: 1.300000 Total energy: -162.729030 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -162.729030 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -162.782537 (E_RNA) where: Base-Base interactions energy: -102.973 where: short stacking energy: -46.181 Base-Backbone interact. energy: -1.356 local terms energy: -58.453360 where: bonds (distance) C4'-P energy: -9.267 bonds (distance) P-C4' energy: -17.278 flat angles C4'-P-C4' energy: -12.410 flat angles P-C4'-P energy: -11.156 tors. eta vs tors. theta energy: -8.343 Dist. restrs. and SS energy: 0.054 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 21 Temperature: 1.350000 Total energy: -162.239159 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -162.239159 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -162.268194 (E_RNA) where: Base-Base interactions energy: -105.670 where: short stacking energy: -54.592 Base-Backbone interact. energy: -0.186 local terms energy: -56.412767 where: bonds (distance) C4'-P energy: -15.994 bonds (distance) P-C4' energy: -5.699 flat angles C4'-P-C4' energy: -11.673 flat angles P-C4'-P energy: -11.378 tors. eta vs tors. theta energy: -11.670 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: 10 ===================================== Write number: 22 Temperature: 0.900000 Total energy: -245.893258 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -245.893258 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -246.150269 (E_RNA) where: Base-Base interactions energy: -168.917 where: short stacking energy: -69.759 Base-Backbone interact. energy: -0.120 local terms energy: -77.112913 where: bonds (distance) C4'-P energy: -13.132 bonds (distance) P-C4' energy: -13.768 flat angles C4'-P-C4' energy: -15.468 flat angles P-C4'-P energy: -12.531 tors. eta vs tors. theta energy: -22.213 Dist. restrs. and SS energy: 0.257 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 22 Temperature: 0.950000 Total energy: -229.765937 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -229.765937 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -231.092653 (E_RNA) where: Base-Base interactions energy: -154.533 where: short stacking energy: -72.814 Base-Backbone interact. energy: -0.056 local terms energy: -76.502921 where: bonds (distance) C4'-P energy: -13.028 bonds (distance) P-C4' energy: -17.005 flat angles C4'-P-C4' energy: -16.954 flat angles P-C4'-P energy: -10.415 tors. eta vs tors. theta energy: -19.100 Dist. restrs. and SS energy: 1.327 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 22 Temperature: 1.000000 Total energy: -228.820487 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -228.820487 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -229.090019 (E_RNA) where: Base-Base interactions energy: -150.408 where: short stacking energy: -65.133 Base-Backbone interact. energy: -1.307 local terms energy: -77.374876 where: bonds (distance) C4'-P energy: -13.783 bonds (distance) P-C4' energy: -15.339 flat angles C4'-P-C4' energy: -14.786 flat angles P-C4'-P energy: -13.542 tors. eta vs tors. theta energy: -19.925 Dist. restrs. and SS energy: 0.270 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 22 Temperature: 1.050000 Total energy: -195.816163 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -195.816163 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -196.156587 (E_RNA) where: Base-Base interactions energy: -119.806 where: short stacking energy: -57.657 Base-Backbone interact. energy: -0.088 local terms energy: -76.262628 where: bonds (distance) C4'-P energy: -16.826 bonds (distance) P-C4' energy: -17.503 flat angles C4'-P-C4' energy: -13.954 flat angles P-C4'-P energy: -14.329 tors. eta vs tors. theta energy: -13.651 Dist. restrs. and SS energy: 0.340 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 22 Temperature: 1.100000 Total energy: -209.575361 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -209.575361 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -209.644204 (E_RNA) where: Base-Base interactions energy: -127.380 where: short stacking energy: -61.614 Base-Backbone interact. energy: -0.003 local terms energy: -82.260804 where: bonds (distance) C4'-P energy: -14.170 bonds (distance) P-C4' energy: -18.591 flat angles C4'-P-C4' energy: -13.888 flat angles P-C4'-P energy: -12.998 tors. eta vs tors. theta energy: -22.615 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: 6, replica: 5 ===================================== Write number: 22 Temperature: 1.150000 Total energy: -167.771163 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -167.771163 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -168.102737 (E_RNA) where: Base-Base interactions energy: -98.343 where: short stacking energy: -53.409 Base-Backbone interact. energy: -0.714 local terms energy: -69.045886 where: bonds (distance) C4'-P energy: -16.843 bonds (distance) P-C4' energy: -10.380 flat angles C4'-P-C4' energy: -14.681 flat angles P-C4'-P energy: -12.171 tors. eta vs tors. theta energy: -14.971 Dist. restrs. and SS energy: 0.332 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 22 Temperature: 1.200000 Total energy: -186.288219 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -186.288219 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -186.514690 (E_RNA) where: Base-Base interactions energy: -120.868 where: short stacking energy: -59.697 Base-Backbone interact. energy: -1.366 local terms energy: -64.279857 where: bonds (distance) C4'-P energy: -9.573 bonds (distance) P-C4' energy: -16.206 flat angles C4'-P-C4' energy: -15.670 flat angles P-C4'-P energy: -12.385 tors. eta vs tors. theta energy: -10.446 Dist. restrs. and SS energy: 0.226 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 22 Temperature: 1.250000 Total energy: -166.739621 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -166.739621 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -166.842042 (E_RNA) where: Base-Base interactions energy: -112.353 where: short stacking energy: -53.808 Base-Backbone interact. energy: -0.243 local terms energy: -54.245769 where: bonds (distance) C4'-P energy: -10.259 bonds (distance) P-C4' energy: -11.685 flat angles C4'-P-C4' energy: -14.297 flat angles P-C4'-P energy: -5.148 tors. eta vs tors. theta energy: -12.857 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: 1 ===================================== Write number: 22 Temperature: 1.300000 Total energy: -156.949531 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -156.949531 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -157.026058 (E_RNA) where: Base-Base interactions energy: -97.550 where: short stacking energy: -43.970 Base-Backbone interact. energy: -0.003 local terms energy: -59.472846 where: bonds (distance) C4'-P energy: -15.231 bonds (distance) P-C4' energy: -15.301 flat angles C4'-P-C4' energy: -12.509 flat angles P-C4'-P energy: -8.231 tors. eta vs tors. theta energy: -8.201 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: 9 ===================================== Write number: 22 Temperature: 1.350000 Total energy: -179.523642 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -179.523642 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -179.545777 (E_RNA) where: Base-Base interactions energy: -116.999 where: short stacking energy: -54.734 Base-Backbone interact. energy: -0.194 local terms energy: -62.352956 where: bonds (distance) C4'-P energy: -13.750 bonds (distance) P-C4' energy: -10.307 flat angles C4'-P-C4' energy: -17.458 flat angles P-C4'-P energy: -10.487 tors. eta vs tors. theta energy: -10.352 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: 1, replica: 10 ===================================== Write number: 23 Temperature: 0.900000 Total energy: -247.189359 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -247.189359 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -247.697360 (E_RNA) where: Base-Base interactions energy: -169.606 where: short stacking energy: -68.488 Base-Backbone interact. energy: -0.946 local terms energy: -77.145126 where: bonds (distance) C4'-P energy: -11.341 bonds (distance) P-C4' energy: -16.174 flat angles C4'-P-C4' energy: -17.593 flat angles P-C4'-P energy: -10.636 tors. eta vs tors. theta energy: -21.400 Dist. restrs. and SS energy: 0.508 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 23 Temperature: 0.950000 Total energy: -235.031860 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -235.031860 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -235.333212 (E_RNA) where: Base-Base interactions energy: -157.185 where: short stacking energy: -73.204 Base-Backbone interact. energy: -0.009 local terms energy: -78.139312 where: bonds (distance) C4'-P energy: -14.181 bonds (distance) P-C4' energy: -13.080 flat angles C4'-P-C4' energy: -16.155 flat angles P-C4'-P energy: -13.634 tors. eta vs tors. theta energy: -21.090 Dist. restrs. and SS energy: 0.301 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 23 Temperature: 1.000000 Total energy: -222.241472 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -222.241472 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -222.321257 (E_RNA) where: Base-Base interactions energy: -149.349 where: short stacking energy: -58.008 Base-Backbone interact. energy: -0.548 local terms energy: -72.425200 where: bonds (distance) C4'-P energy: -14.340 bonds (distance) P-C4' energy: -15.337 flat angles C4'-P-C4' energy: -16.137 flat angles P-C4'-P energy: -10.035 tors. eta vs tors. theta energy: -16.575 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: 4, replica: 2 ===================================== Write number: 23 Temperature: 1.050000 Total energy: -211.604982 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -211.604982 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -211.823796 (E_RNA) where: Base-Base interactions energy: -137.803 where: short stacking energy: -69.176 Base-Backbone interact. energy: -0.052 local terms energy: -73.968269 where: bonds (distance) C4'-P energy: -14.036 bonds (distance) P-C4' energy: -15.622 flat angles C4'-P-C4' energy: -12.421 flat angles P-C4'-P energy: -13.334 tors. eta vs tors. theta energy: -18.555 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: 5, replica: 7 ===================================== Write number: 23 Temperature: 1.100000 Total energy: -222.925075 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -222.925075 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -222.925075 (E_RNA) where: Base-Base interactions energy: -152.607 where: short stacking energy: -71.083 Base-Backbone interact. energy: -0.508 local terms energy: -69.809742 where: bonds (distance) C4'-P energy: -12.577 bonds (distance) P-C4' energy: -12.076 flat angles C4'-P-C4' energy: -15.939 flat angles P-C4'-P energy: -6.455 tors. eta vs tors. theta energy: -22.762 Dist. restrs. and SS energy: 0.000 (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: 23 Temperature: 1.150000 Total energy: -190.328727 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -190.328727 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -190.511557 (E_RNA) where: Base-Base interactions energy: -119.818 where: short stacking energy: -60.613 Base-Backbone interact. energy: -0.022 local terms energy: -70.671556 where: bonds (distance) C4'-P energy: -14.475 bonds (distance) P-C4' energy: -15.728 flat angles C4'-P-C4' energy: -14.714 flat angles P-C4'-P energy: -9.466 tors. eta vs tors. theta energy: -16.289 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: 5 ===================================== Write number: 23 Temperature: 1.200000 Total energy: -165.331440 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -165.331440 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -165.372854 (E_RNA) where: Base-Base interactions energy: -104.224 where: short stacking energy: -48.315 Base-Backbone interact. energy: -0.640 local terms energy: -60.509189 where: bonds (distance) C4'-P energy: -5.072 bonds (distance) P-C4' energy: -14.909 flat angles C4'-P-C4' energy: -16.277 flat angles P-C4'-P energy: -11.711 tors. eta vs tors. theta energy: -12.541 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: 8, replica: 1 ===================================== Write number: 23 Temperature: 1.250000 Total energy: -173.933013 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -173.933013 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -174.139073 (E_RNA) where: Base-Base interactions energy: -116.322 where: short stacking energy: -43.948 Base-Backbone interact. energy: -0.133 local terms energy: -57.684452 where: bonds (distance) C4'-P energy: -12.354 bonds (distance) P-C4' energy: -12.602 flat angles C4'-P-C4' energy: -16.297 flat angles P-C4'-P energy: -4.677 tors. eta vs tors. theta energy: -11.754 Dist. restrs. and SS energy: 0.206 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 23 Temperature: 1.300000 Total energy: -174.865935 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -174.865935 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -174.984609 (E_RNA) where: Base-Base interactions energy: -112.944 where: short stacking energy: -52.166 Base-Backbone interact. energy: 0.907 local terms energy: -62.947676 where: bonds (distance) C4'-P energy: -12.183 bonds (distance) P-C4' energy: -13.896 flat angles C4'-P-C4' energy: -14.987 flat angles P-C4'-P energy: -8.473 tors. eta vs tors. theta energy: -13.409 Dist. restrs. and SS energy: 0.119 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 23 Temperature: 1.350000 Total energy: -182.642402 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -182.642402 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -182.797891 (E_RNA) where: Base-Base interactions energy: -111.848 where: short stacking energy: -52.858 Base-Backbone interact. energy: -0.113 local terms energy: -70.837257 where: bonds (distance) C4'-P energy: -13.291 bonds (distance) P-C4' energy: -15.974 flat angles C4'-P-C4' energy: -14.453 flat angles P-C4'-P energy: -12.771 tors. eta vs tors. theta energy: -14.348 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: 24 Temperature: 0.900000 Total energy: -246.411471 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -246.411471 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -246.631608 (E_RNA) where: Base-Base interactions energy: -160.336 where: short stacking energy: -68.715 Base-Backbone interact. energy: -0.003 local terms energy: -86.293153 where: bonds (distance) C4'-P energy: -17.161 bonds (distance) P-C4' energy: -15.775 flat angles C4'-P-C4' energy: -17.368 flat angles P-C4'-P energy: -13.241 tors. eta vs tors. theta energy: -22.748 Dist. restrs. and SS energy: 0.220 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 24 Temperature: 0.950000 Total energy: -234.126192 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -234.126192 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -234.411050 (E_RNA) where: Base-Base interactions energy: -153.930 where: short stacking energy: -70.066 Base-Backbone interact. energy: -0.684 local terms energy: -79.797297 where: bonds (distance) C4'-P energy: -16.635 bonds (distance) P-C4' energy: -16.332 flat angles C4'-P-C4' energy: -14.987 flat angles P-C4'-P energy: -7.140 tors. eta vs tors. theta energy: -24.703 Dist. restrs. and SS energy: 0.285 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 24 Temperature: 1.000000 Total energy: -228.882090 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -228.882090 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -229.486701 (E_RNA) where: Base-Base interactions energy: -160.030 where: short stacking energy: -62.919 Base-Backbone interact. energy: -0.243 local terms energy: -69.214516 where: bonds (distance) C4'-P energy: -13.645 bonds (distance) P-C4' energy: -9.716 flat angles C4'-P-C4' energy: -16.991 flat angles P-C4'-P energy: -8.963 tors. eta vs tors. theta energy: -19.900 Dist. restrs. and SS energy: 0.605 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 24 Temperature: 1.050000 Total energy: -200.960269 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -200.960269 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -200.981029 (E_RNA) where: Base-Base interactions energy: -127.405 where: short stacking energy: -62.997 Base-Backbone interact. energy: -0.201 local terms energy: -73.374844 where: bonds (distance) C4'-P energy: -13.583 bonds (distance) P-C4' energy: -14.362 flat angles C4'-P-C4' energy: -14.707 flat angles P-C4'-P energy: -14.608 tors. eta vs tors. theta energy: -16.115 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: 8 ===================================== Write number: 24 Temperature: 1.100000 Total energy: -195.752936 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -195.752936 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -195.773726 (E_RNA) where: Base-Base interactions energy: -138.422 where: short stacking energy: -64.170 Base-Backbone interact. energy: -0.250 local terms energy: -57.101793 where: bonds (distance) C4'-P energy: -3.661 bonds (distance) P-C4' energy: -14.740 flat angles C4'-P-C4' energy: -13.059 flat angles P-C4'-P energy: -12.053 tors. eta vs tors. theta energy: -13.588 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: 6, replica: 7 ===================================== Write number: 24 Temperature: 1.150000 Total energy: -210.518732 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -210.518732 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -210.885149 (E_RNA) where: Base-Base interactions energy: -140.348 where: short stacking energy: -61.029 Base-Backbone interact. energy: -0.194 local terms energy: -70.343545 where: bonds (distance) C4'-P energy: -16.805 bonds (distance) P-C4' energy: -12.322 flat angles C4'-P-C4' energy: -15.510 flat angles P-C4'-P energy: -7.611 tors. eta vs tors. theta energy: -18.096 Dist. restrs. and SS energy: 0.366 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 24 Temperature: 1.200000 Total energy: -177.683753 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -177.683753 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -177.763924 (E_RNA) where: Base-Base interactions energy: -104.703 where: short stacking energy: -49.343 Base-Backbone interact. energy: -1.234 local terms energy: -71.827301 where: bonds (distance) C4'-P energy: -15.628 bonds (distance) P-C4' energy: -17.784 flat angles C4'-P-C4' energy: -13.290 flat angles P-C4'-P energy: -12.169 tors. eta vs tors. theta energy: -12.956 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: 8, replica: 1 ===================================== Write number: 24 Temperature: 1.250000 Total energy: -155.446083 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -155.446083 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -156.005983 (E_RNA) where: Base-Base interactions energy: -93.575 where: short stacking energy: -43.848 Base-Backbone interact. energy: -0.183 local terms energy: -62.248655 where: bonds (distance) C4'-P energy: -14.347 bonds (distance) P-C4' energy: -13.758 flat angles C4'-P-C4' energy: -13.761 flat angles P-C4'-P energy: -9.690 tors. eta vs tors. theta energy: -10.693 Dist. restrs. and SS energy: 0.560 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 24 Temperature: 1.300000 Total energy: -178.089927 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -178.089927 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -178.116098 (E_RNA) where: Base-Base interactions energy: -108.813 where: short stacking energy: -48.366 Base-Backbone interact. energy: -0.096 local terms energy: -69.206944 where: bonds (distance) C4'-P energy: -15.415 bonds (distance) P-C4' energy: -18.218 flat angles C4'-P-C4' energy: -13.735 flat angles P-C4'-P energy: -9.265 tors. eta vs tors. theta energy: -12.575 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: 24 Temperature: 1.350000 Total energy: -166.254669 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -166.254669 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -166.267516 (E_RNA) where: Base-Base interactions energy: -101.688 where: short stacking energy: -56.424 Base-Backbone interact. energy: -0.186 local terms energy: -64.393012 where: bonds (distance) C4'-P energy: -12.256 bonds (distance) P-C4' energy: -13.413 flat angles C4'-P-C4' energy: -15.707 flat angles P-C4'-P energy: -8.550 tors. eta vs tors. theta energy: -14.468 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: 3 ===================================== Write number: 25 Temperature: 0.900000 Total energy: -238.660398 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -238.660398 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -238.973691 (E_RNA) where: Base-Base interactions energy: -155.165 where: short stacking energy: -69.838 Base-Backbone interact. energy: -0.570 local terms energy: -83.238452 where: bonds (distance) C4'-P energy: -17.252 bonds (distance) P-C4' energy: -12.590 flat angles C4'-P-C4' energy: -18.690 flat angles P-C4'-P energy: -12.709 tors. eta vs tors. theta energy: -21.997 Dist. restrs. and SS energy: 0.313 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 25 Temperature: 0.950000 Total energy: -244.319919 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -244.319919 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -245.264109 (E_RNA) where: Base-Base interactions energy: -156.606 where: short stacking energy: -76.361 Base-Backbone interact. energy: -0.242 local terms energy: -88.416235 where: bonds (distance) C4'-P energy: -16.957 bonds (distance) P-C4' energy: -15.860 flat angles C4'-P-C4' energy: -18.334 flat angles P-C4'-P energy: -12.643 tors. eta vs tors. theta energy: -24.622 Dist. restrs. and SS energy: 0.944 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 25 Temperature: 1.000000 Total energy: -230.812839 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -230.812839 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -231.157319 (E_RNA) where: Base-Base interactions energy: -152.182 where: short stacking energy: -67.085 Base-Backbone interact. energy: -0.194 local terms energy: -78.780510 where: bonds (distance) C4'-P energy: -16.308 bonds (distance) P-C4' energy: -14.395 flat angles C4'-P-C4' energy: -14.207 flat angles P-C4'-P energy: -9.491 tors. eta vs tors. theta energy: -24.380 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: 4, replica: 8 ===================================== Write number: 25 Temperature: 1.050000 Total energy: -209.236693 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -209.236693 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -209.247180 (E_RNA) where: Base-Base interactions energy: -131.398 where: short stacking energy: -68.419 Base-Backbone interact. energy: -1.207 local terms energy: -76.642406 where: bonds (distance) C4'-P energy: -13.845 bonds (distance) P-C4' energy: -16.731 flat angles C4'-P-C4' energy: -15.970 flat angles P-C4'-P energy: -12.543 tors. eta vs tors. theta energy: -17.554 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: 5, replica: 2 ===================================== Write number: 25 Temperature: 1.100000 Total energy: -218.979803 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -218.979803 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -219.579586 (E_RNA) where: Base-Base interactions energy: -145.777 where: short stacking energy: -62.451 Base-Backbone interact. energy: -0.103 local terms energy: -73.699130 where: bonds (distance) C4'-P energy: -12.440 bonds (distance) P-C4' energy: -17.622 flat angles C4'-P-C4' energy: -17.448 flat angles P-C4'-P energy: -8.371 tors. eta vs tors. theta energy: -17.818 Dist. restrs. and SS energy: 0.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 25 Temperature: 1.150000 Total energy: -200.638541 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -200.638541 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -201.016021 (E_RNA) where: Base-Base interactions energy: -129.140 where: short stacking energy: -57.433 Base-Backbone interact. energy: -0.001 local terms energy: -71.874537 where: bonds (distance) C4'-P energy: -11.730 bonds (distance) P-C4' energy: -13.938 flat angles C4'-P-C4' energy: -17.057 flat angles P-C4'-P energy: -11.592 tors. eta vs tors. theta energy: -17.557 Dist. restrs. and SS energy: 0.377 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 25 Temperature: 1.200000 Total energy: -163.834328 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -163.834328 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -163.916069 (E_RNA) where: Base-Base interactions energy: -108.830 where: short stacking energy: -46.445 Base-Backbone interact. energy: 1.002 local terms energy: -56.088618 where: bonds (distance) C4'-P energy: -16.148 bonds (distance) P-C4' energy: -10.598 flat angles C4'-P-C4' energy: -13.927 flat angles P-C4'-P energy: -5.311 tors. eta vs tors. theta energy: -10.103 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: 4 ===================================== Write number: 25 Temperature: 1.250000 Total energy: -193.173573 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -193.173573 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -193.188913 (E_RNA) where: Base-Base interactions energy: -125.641 where: short stacking energy: -59.057 Base-Backbone interact. energy: -0.383 local terms energy: -67.165419 where: bonds (distance) C4'-P energy: -14.723 bonds (distance) P-C4' energy: -13.914 flat angles C4'-P-C4' energy: -15.014 flat angles P-C4'-P energy: -11.282 tors. eta vs tors. theta energy: -12.232 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: 1 ===================================== Write number: 25 Temperature: 1.300000 Total energy: -171.323654 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -171.323654 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -171.369743 (E_RNA) where: Base-Base interactions energy: -111.904 where: short stacking energy: -53.883 Base-Backbone interact. energy: -0.019 local terms energy: -59.446567 where: bonds (distance) C4'-P energy: -8.685 bonds (distance) P-C4' energy: -6.941 flat angles C4'-P-C4' energy: -14.847 flat angles P-C4'-P energy: -12.085 tors. eta vs tors. theta energy: -16.888 Dist. restrs. and SS energy: 0.046 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 25 Temperature: 1.350000 Total energy: -154.011991 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -154.011991 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -154.070194 (E_RNA) where: Base-Base interactions energy: -97.282 where: short stacking energy: -44.921 Base-Backbone interact. energy: -0.736 local terms energy: -56.051374 where: bonds (distance) C4'-P energy: -12.516 bonds (distance) P-C4' energy: -12.139 flat angles C4'-P-C4' energy: -10.166 flat angles P-C4'-P energy: -11.456 tors. eta vs tors. theta energy: -9.774 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: 10 ===================================== Write number: 26 Temperature: 0.900000 Total energy: -244.209276 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -244.209276 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -244.628375 (E_RNA) where: Base-Base interactions energy: -160.200 where: short stacking energy: -74.744 Base-Backbone interact. energy: -0.885 local terms energy: -83.543451 where: bonds (distance) C4'-P energy: -14.868 bonds (distance) P-C4' energy: -16.125 flat angles C4'-P-C4' energy: -18.049 flat angles P-C4'-P energy: -11.422 tors. eta vs tors. theta energy: -23.079 Dist. restrs. and SS energy: 0.419 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 26 Temperature: 0.950000 Total energy: -239.223526 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -239.223526 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -239.631852 (E_RNA) where: Base-Base interactions energy: -157.050 where: short stacking energy: -70.133 Base-Backbone interact. energy: -0.209 local terms energy: -82.372796 where: bonds (distance) C4'-P energy: -13.716 bonds (distance) P-C4' energy: -17.665 flat angles C4'-P-C4' energy: -18.663 flat angles P-C4'-P energy: -11.877 tors. eta vs tors. theta energy: -20.451 Dist. restrs. and SS energy: 0.408 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 26 Temperature: 1.000000 Total energy: -220.983963 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -220.983963 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -221.339493 (E_RNA) where: Base-Base interactions energy: -140.697 where: short stacking energy: -64.482 Base-Backbone interact. energy: -0.745 local terms energy: -79.897423 where: bonds (distance) C4'-P energy: -16.076 bonds (distance) P-C4' energy: -17.671 flat angles C4'-P-C4' energy: -16.093 flat angles P-C4'-P energy: -9.570 tors. eta vs tors. theta energy: -20.487 Dist. restrs. and SS energy: 0.356 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 26 Temperature: 1.050000 Total energy: -207.926439 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -207.926439 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -207.927922 (E_RNA) where: Base-Base interactions energy: -142.436 where: short stacking energy: -60.834 Base-Backbone interact. energy: -0.127 local terms energy: -65.364664 where: bonds (distance) C4'-P energy: -12.677 bonds (distance) P-C4' energy: -11.895 flat angles C4'-P-C4' energy: -14.189 flat angles P-C4'-P energy: -8.627 tors. eta vs tors. theta energy: -17.976 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: 7 ===================================== Write number: 26 Temperature: 1.100000 Total energy: -194.253020 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -194.253020 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -194.253020 (E_RNA) where: Base-Base interactions energy: -119.820 where: short stacking energy: -56.997 Base-Backbone interact. energy: -0.341 local terms energy: -74.091652 where: bonds (distance) C4'-P energy: -15.817 bonds (distance) P-C4' energy: -17.541 flat angles C4'-P-C4' energy: -16.696 flat angles P-C4'-P energy: -11.297 tors. eta vs tors. theta energy: -12.740 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: 6, replica: 2 ===================================== Write number: 26 Temperature: 1.150000 Total energy: -214.252544 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -214.252544 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -214.559603 (E_RNA) where: Base-Base interactions energy: -144.162 where: short stacking energy: -61.613 Base-Backbone interact. energy: -0.009 local terms energy: -70.388610 where: bonds (distance) C4'-P energy: -6.918 bonds (distance) P-C4' energy: -15.576 flat angles C4'-P-C4' energy: -16.559 flat angles P-C4'-P energy: -10.049 tors. eta vs tors. theta energy: -21.287 Dist. restrs. and SS energy: 0.307 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 26 Temperature: 1.200000 Total energy: -198.238364 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -198.238364 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -198.527991 (E_RNA) where: Base-Base interactions energy: -134.347 where: short stacking energy: -54.724 Base-Backbone interact. energy: -0.019 local terms energy: -64.161874 where: bonds (distance) C4'-P energy: -11.543 bonds (distance) P-C4' energy: -11.982 flat angles C4'-P-C4' energy: -14.011 flat angles P-C4'-P energy: -8.461 tors. eta vs tors. theta energy: -18.165 Dist. restrs. and SS energy: 0.290 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 26 Temperature: 1.250000 Total energy: -176.859802 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -176.859802 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -176.871046 (E_RNA) where: Base-Base interactions energy: -119.875 where: short stacking energy: -61.996 Base-Backbone interact. energy: -0.064 local terms energy: -56.931765 where: bonds (distance) C4'-P energy: -8.051 bonds (distance) P-C4' energy: -13.883 flat angles C4'-P-C4' energy: -13.486 flat angles P-C4'-P energy: -6.719 tors. eta vs tors. theta energy: -14.792 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: 9, replica: 1 ===================================== Write number: 26 Temperature: 1.300000 Total energy: -179.461151 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -179.461151 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -179.510522 (E_RNA) where: Base-Base interactions energy: -112.096 where: short stacking energy: -54.024 Base-Backbone interact. energy: -0.001 local terms energy: -67.412894 where: bonds (distance) C4'-P energy: -13.385 bonds (distance) P-C4' energy: -15.472 flat angles C4'-P-C4' energy: -17.344 flat angles P-C4'-P energy: -6.783 tors. eta vs tors. theta energy: -14.429 Dist. restrs. and SS energy: 0.049 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 26 Temperature: 1.350000 Total energy: -151.524516 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -151.524516 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -151.848047 (E_RNA) where: Base-Base interactions energy: -91.320 where: short stacking energy: -39.596 Base-Backbone interact. energy: -0.346 local terms energy: -60.181529 where: bonds (distance) C4'-P energy: -15.452 bonds (distance) P-C4' energy: -16.442 flat angles C4'-P-C4' energy: -13.031 flat angles P-C4'-P energy: -6.616 tors. eta vs tors. theta energy: -8.640 Dist. restrs. and SS energy: 0.324 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 27 Temperature: 0.900000 Total energy: -251.725243 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -251.725243 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -252.095844 (E_RNA) where: Base-Base interactions energy: -165.642 where: short stacking energy: -73.837 Base-Backbone interact. energy: -0.011 local terms energy: -86.442682 where: bonds (distance) C4'-P energy: -14.702 bonds (distance) P-C4' energy: -16.466 flat angles C4'-P-C4' energy: -16.700 flat angles P-C4'-P energy: -13.951 tors. eta vs tors. theta energy: -24.623 Dist. restrs. and SS energy: 0.371 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 27 Temperature: 0.950000 Total energy: -245.769900 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -245.769900 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -246.087192 (E_RNA) where: Base-Base interactions energy: -166.044 where: short stacking energy: -72.429 Base-Backbone interact. energy: -0.009 local terms energy: -80.033640 where: bonds (distance) C4'-P energy: -16.135 bonds (distance) P-C4' energy: -18.625 flat angles C4'-P-C4' energy: -12.930 flat angles P-C4'-P energy: -9.623 tors. eta vs tors. theta energy: -22.720 Dist. restrs. and SS energy: 0.317 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 27 Temperature: 1.000000 Total energy: -219.574816 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -219.574816 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -219.778198 (E_RNA) where: Base-Base interactions energy: -145.868 where: short stacking energy: -62.045 Base-Backbone interact. energy: -1.112 local terms energy: -72.798327 where: bonds (distance) C4'-P energy: -15.910 bonds (distance) P-C4' energy: -18.206 flat angles C4'-P-C4' energy: -15.084 flat angles P-C4'-P energy: -7.680 tors. eta vs tors. theta energy: -15.919 Dist. restrs. and SS energy: 0.203 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 27 Temperature: 1.050000 Total energy: -217.822439 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -217.822439 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -218.506912 (E_RNA) where: Base-Base interactions energy: -150.393 where: short stacking energy: -69.295 Base-Backbone interact. energy: -0.430 local terms energy: -67.684223 where: bonds (distance) C4'-P energy: -10.935 bonds (distance) P-C4' energy: -13.063 flat angles C4'-P-C4' energy: -14.627 flat angles P-C4'-P energy: -9.011 tors. eta vs tors. theta energy: -20.049 Dist. restrs. and SS energy: 0.684 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 27 Temperature: 1.100000 Total energy: -215.991482 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -215.991482 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -216.142655 (E_RNA) where: Base-Base interactions energy: -144.933 where: short stacking energy: -61.389 Base-Backbone interact. energy: -1.114 local terms energy: -70.095608 where: bonds (distance) C4'-P energy: -10.602 bonds (distance) P-C4' energy: -15.599 flat angles C4'-P-C4' energy: -14.433 flat angles P-C4'-P energy: -9.983 tors. eta vs tors. theta energy: -19.478 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: 6, replica: 2 ===================================== Write number: 27 Temperature: 1.150000 Total energy: -210.250434 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -210.250434 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -210.684737 (E_RNA) where: Base-Base interactions energy: -135.308 where: short stacking energy: -60.198 Base-Backbone interact. energy: -0.369 local terms energy: -75.007663 where: bonds (distance) C4'-P energy: -14.037 bonds (distance) P-C4' energy: -17.358 flat angles C4'-P-C4' energy: -15.628 flat angles P-C4'-P energy: -10.630 tors. eta vs tors. theta energy: -17.354 Dist. restrs. and SS energy: 0.434 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 27 Temperature: 1.200000 Total energy: -189.241706 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -189.241706 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -189.286384 (E_RNA) where: Base-Base interactions energy: -123.458 where: short stacking energy: -50.525 Base-Backbone interact. energy: -0.626 local terms energy: -65.202939 where: bonds (distance) C4'-P energy: -14.010 bonds (distance) P-C4' energy: -15.878 flat angles C4'-P-C4' energy: -15.131 flat angles P-C4'-P energy: -7.434 tors. eta vs tors. theta energy: -12.749 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: 5 ===================================== Write number: 27 Temperature: 1.250000 Total energy: -176.777794 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -176.777794 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -176.777794 (E_RNA) where: Base-Base interactions energy: -110.705 where: short stacking energy: -59.244 Base-Backbone interact. energy: -0.650 local terms energy: -65.422027 where: bonds (distance) C4'-P energy: -13.928 bonds (distance) P-C4' energy: -15.505 flat angles C4'-P-C4' energy: -12.655 flat angles P-C4'-P energy: -9.094 tors. eta vs tors. theta energy: -14.240 Dist. restrs. and SS energy: 0.000 (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: 27 Temperature: 1.300000 Total energy: -193.399076 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -193.399076 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -193.514755 (E_RNA) where: Base-Base interactions energy: -127.671 where: short stacking energy: -61.745 Base-Backbone interact. energy: 1.515 local terms energy: -67.358161 where: bonds (distance) C4'-P energy: -14.358 bonds (distance) P-C4' energy: -12.452 flat angles C4'-P-C4' energy: -16.130 flat angles P-C4'-P energy: -8.924 tors. eta vs tors. theta energy: -15.494 Dist. restrs. and SS energy: 0.116 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 27 Temperature: 1.350000 Total energy: -135.010606 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -135.010606 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -135.673602 (E_RNA) where: Base-Base interactions energy: -89.355 where: short stacking energy: -42.414 Base-Backbone interact. energy: 0.177 local terms energy: -46.495400 where: bonds (distance) C4'-P energy: -10.139 bonds (distance) P-C4' energy: -10.642 flat angles C4'-P-C4' energy: -12.236 flat angles P-C4'-P energy: -5.521 tors. eta vs tors. theta energy: -7.958 Dist. restrs. and SS energy: 0.663 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 28 Temperature: 0.900000 Total energy: -243.755358 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -243.755358 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -243.863614 (E_RNA) where: Base-Base interactions energy: -160.811 where: short stacking energy: -70.201 Base-Backbone interact. energy: -0.335 local terms energy: -82.718283 where: bonds (distance) C4'-P energy: -14.764 bonds (distance) P-C4' energy: -19.570 flat angles C4'-P-C4' energy: -16.170 flat angles P-C4'-P energy: -12.234 tors. eta vs tors. theta energy: -19.981 Dist. restrs. and SS energy: 0.108 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 28 Temperature: 0.950000 Total energy: -244.303555 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -244.303555 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -244.574219 (E_RNA) where: Base-Base interactions energy: -164.371 where: short stacking energy: -69.674 Base-Backbone interact. energy: -0.583 local terms energy: -79.620621 where: bonds (distance) C4'-P energy: -17.228 bonds (distance) P-C4' energy: -13.924 flat angles C4'-P-C4' energy: -16.679 flat angles P-C4'-P energy: -13.839 tors. eta vs tors. theta energy: -17.951 Dist. restrs. and SS energy: 0.271 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 28 Temperature: 1.000000 Total energy: -214.353232 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -214.353232 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -214.397383 (E_RNA) where: Base-Base interactions energy: -142.614 where: short stacking energy: -73.539 Base-Backbone interact. energy: 0.595 local terms energy: -72.378232 where: bonds (distance) C4'-P energy: -9.845 bonds (distance) P-C4' energy: -15.519 flat angles C4'-P-C4' energy: -13.096 flat angles P-C4'-P energy: -10.967 tors. eta vs tors. theta energy: -22.951 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: 6 ===================================== Write number: 28 Temperature: 1.050000 Total energy: -220.319945 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -220.319945 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -220.323353 (E_RNA) where: Base-Base interactions energy: -146.097 where: short stacking energy: -71.681 Base-Backbone interact. energy: -0.098 local terms energy: -74.128330 where: bonds (distance) C4'-P energy: -13.704 bonds (distance) P-C4' energy: -13.965 flat angles C4'-P-C4' energy: -14.552 flat angles P-C4'-P energy: -11.542 tors. eta vs tors. theta energy: -20.365 Dist. restrs. and SS energy: 0.003 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 28 Temperature: 1.100000 Total energy: -221.368181 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -221.368181 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -221.439929 (E_RNA) where: Base-Base interactions energy: -149.825 where: short stacking energy: -70.632 Base-Backbone interact. energy: 0.044 local terms energy: -71.658772 where: bonds (distance) C4'-P energy: -12.830 bonds (distance) P-C4' energy: -12.376 flat angles C4'-P-C4' energy: -19.536 flat angles P-C4'-P energy: -6.658 tors. eta vs tors. theta energy: -20.258 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: 8 ===================================== Write number: 28 Temperature: 1.150000 Total energy: -222.462315 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -222.462315 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -222.631034 (E_RNA) where: Base-Base interactions energy: -149.132 where: short stacking energy: -69.655 Base-Backbone interact. energy: -0.223 local terms energy: -73.276753 where: bonds (distance) C4'-P energy: -13.356 bonds (distance) P-C4' energy: -12.476 flat angles C4'-P-C4' energy: -17.464 flat angles P-C4'-P energy: -8.180 tors. eta vs tors. theta energy: -21.800 Dist. restrs. and SS energy: 0.169 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 28 Temperature: 1.200000 Total energy: -195.756526 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -195.756526 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -195.925565 (E_RNA) where: Base-Base interactions energy: -127.621 where: short stacking energy: -64.982 Base-Backbone interact. energy: -0.533 local terms energy: -67.771376 where: bonds (distance) C4'-P energy: -12.615 bonds (distance) P-C4' energy: -15.911 flat angles C4'-P-C4' energy: -13.630 flat angles P-C4'-P energy: -6.618 tors. eta vs tors. theta energy: -18.997 Dist. restrs. and SS energy: 0.169 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 28 Temperature: 1.250000 Total energy: -163.205307 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -163.205307 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -163.392883 (E_RNA) where: Base-Base interactions energy: -100.280 where: short stacking energy: -50.879 Base-Backbone interact. energy: -0.022 local terms energy: -63.090116 where: bonds (distance) C4'-P energy: -15.235 bonds (distance) P-C4' energy: -16.114 flat angles C4'-P-C4' energy: -10.707 flat angles P-C4'-P energy: -8.971 tors. eta vs tors. theta energy: -12.063 Dist. restrs. and SS energy: 0.188 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 28 Temperature: 1.300000 Total energy: -181.913522 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -181.913522 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -181.965087 (E_RNA) where: Base-Base interactions energy: -108.757 where: short stacking energy: -53.001 Base-Backbone interact. energy: -0.034 local terms energy: -73.173895 where: bonds (distance) C4'-P energy: -13.216 bonds (distance) P-C4' energy: -17.051 flat angles C4'-P-C4' energy: -15.404 flat angles P-C4'-P energy: -13.328 tors. eta vs tors. theta energy: -14.175 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: 10, replica: 9 ===================================== Write number: 28 Temperature: 1.350000 Total energy: -157.223085 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -157.223085 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -157.262328 (E_RNA) where: Base-Base interactions energy: -99.380 where: short stacking energy: -49.071 Base-Backbone interact. energy: -0.082 local terms energy: -57.800707 where: bonds (distance) C4'-P energy: -12.064 bonds (distance) P-C4' energy: -16.894 flat angles C4'-P-C4' energy: -8.400 flat angles P-C4'-P energy: -9.867 tors. eta vs tors. theta energy: -10.575 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: 1, replica: 10 ===================================== Write number: 29 Temperature: 0.900000 Total energy: -250.964064 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -250.964064 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -251.373665 (E_RNA) where: Base-Base interactions energy: -166.418 where: short stacking energy: -72.382 Base-Backbone interact. energy: -0.068 local terms energy: -84.887443 where: bonds (distance) C4'-P energy: -16.597 bonds (distance) P-C4' energy: -17.153 flat angles C4'-P-C4' energy: -17.399 flat angles P-C4'-P energy: -14.735 tors. eta vs tors. theta energy: -19.003 Dist. restrs. and SS energy: 0.410 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 29 Temperature: 0.950000 Total energy: -238.245388 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -238.245388 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -238.809447 (E_RNA) where: Base-Base interactions energy: -161.106 where: short stacking energy: -75.349 Base-Backbone interact. energy: -0.102 local terms energy: -77.601715 where: bonds (distance) C4'-P energy: -15.024 bonds (distance) P-C4' energy: -15.128 flat angles C4'-P-C4' energy: -17.502 flat angles P-C4'-P energy: -10.365 tors. eta vs tors. theta energy: -19.582 Dist. restrs. and SS energy: 0.564 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 29 Temperature: 1.000000 Total energy: -217.207187 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -217.207187 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -217.207187 (E_RNA) where: Base-Base interactions energy: -142.591 where: short stacking energy: -64.148 Base-Backbone interact. energy: 0.263 local terms energy: -74.879329 where: bonds (distance) C4'-P energy: -12.785 bonds (distance) P-C4' energy: -13.282 flat angles C4'-P-C4' energy: -13.760 flat angles P-C4'-P energy: -13.640 tors. eta vs tors. theta energy: -21.412 Dist. restrs. and SS energy: 0.000 (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: 29 Temperature: 1.050000 Total energy: -209.560218 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -209.560218 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -209.911030 (E_RNA) where: Base-Base interactions energy: -145.420 where: short stacking energy: -65.201 Base-Backbone interact. energy: -0.138 local terms energy: -64.353264 where: bonds (distance) C4'-P energy: -11.431 bonds (distance) P-C4' energy: -10.118 flat angles C4'-P-C4' energy: -17.445 flat angles P-C4'-P energy: -8.106 tors. eta vs tors. theta energy: -17.254 Dist. restrs. and SS energy: 0.351 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 29 Temperature: 1.100000 Total energy: -200.687226 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -200.687226 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -200.738949 (E_RNA) where: Base-Base interactions energy: -125.842 where: short stacking energy: -61.372 Base-Backbone interact. energy: -0.772 local terms energy: -74.125276 where: bonds (distance) C4'-P energy: -12.628 bonds (distance) P-C4' energy: -15.018 flat angles C4'-P-C4' energy: -12.867 flat angles P-C4'-P energy: -14.219 tors. eta vs tors. theta energy: -19.393 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: 6, replica: 8 ===================================== Write number: 29 Temperature: 1.150000 Total energy: -221.070031 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -221.070031 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -221.328354 (E_RNA) where: Base-Base interactions energy: -147.419 where: short stacking energy: -62.552 Base-Backbone interact. energy: -0.371 local terms energy: -73.539007 where: bonds (distance) C4'-P energy: -9.829 bonds (distance) P-C4' energy: -15.337 flat angles C4'-P-C4' energy: -16.133 flat angles P-C4'-P energy: -10.446 tors. eta vs tors. theta energy: -21.794 Dist. restrs. and SS energy: 0.258 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 29 Temperature: 1.200000 Total energy: -179.371913 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -179.371913 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -179.410962 (E_RNA) where: Base-Base interactions energy: -113.015 where: short stacking energy: -49.270 Base-Backbone interact. energy: -0.076 local terms energy: -66.320478 where: bonds (distance) C4'-P energy: -7.063 bonds (distance) P-C4' energy: -15.347 flat angles C4'-P-C4' energy: -17.080 flat angles P-C4'-P energy: -11.382 tors. eta vs tors. theta energy: -15.448 Dist. restrs. and SS energy: 0.039 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 29 Temperature: 1.250000 Total energy: -191.449910 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -191.449910 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -191.765563 (E_RNA) where: Base-Base interactions energy: -137.199 where: short stacking energy: -57.339 Base-Backbone interact. energy: -0.116 local terms energy: -54.450927 where: bonds (distance) C4'-P energy: -13.597 bonds (distance) P-C4' energy: -12.714 flat angles C4'-P-C4' energy: -11.191 flat angles P-C4'-P energy: -7.119 tors. eta vs tors. theta energy: -9.831 Dist. restrs. and SS energy: 0.316 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 29 Temperature: 1.300000 Total energy: -160.298602 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -160.298602 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -160.371137 (E_RNA) where: Base-Base interactions energy: -100.429 where: short stacking energy: -44.103 Base-Backbone interact. energy: -0.088 local terms energy: -59.853802 where: bonds (distance) C4'-P energy: -14.908 bonds (distance) P-C4' energy: -12.924 flat angles C4'-P-C4' energy: -13.304 flat angles P-C4'-P energy: -10.364 tors. eta vs tors. theta energy: -8.354 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: 29 Temperature: 1.350000 Total energy: -162.317216 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -162.317216 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -162.317216 (E_RNA) where: Base-Base interactions energy: -99.034 where: short stacking energy: -45.855 Base-Backbone interact. energy: -0.126 local terms energy: -63.157246 where: bonds (distance) C4'-P energy: -16.962 bonds (distance) P-C4' energy: -17.523 flat angles C4'-P-C4' energy: -13.072 flat angles P-C4'-P energy: -6.062 tors. eta vs tors. theta energy: -9.538 Dist. restrs. and SS energy: 0.000 (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: 30 Temperature: 0.900000 Total energy: -238.229532 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -238.229532 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -238.622573 (E_RNA) where: Base-Base interactions energy: -156.432 where: short stacking energy: -63.842 Base-Backbone interact. energy: -0.004 local terms energy: -82.186984 where: bonds (distance) C4'-P energy: -17.695 bonds (distance) P-C4' energy: -16.933 flat angles C4'-P-C4' energy: -16.432 flat angles P-C4'-P energy: -10.818 tors. eta vs tors. theta energy: -20.309 Dist. restrs. and SS energy: 0.393 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 30 Temperature: 0.950000 Total energy: -241.318872 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -241.318872 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -242.002167 (E_RNA) where: Base-Base interactions energy: -163.121 where: short stacking energy: -64.516 Base-Backbone interact. energy: -0.227 local terms energy: -78.654442 where: bonds (distance) C4'-P energy: -16.411 bonds (distance) P-C4' energy: -16.907 flat angles C4'-P-C4' energy: -14.797 flat angles P-C4'-P energy: -10.154 tors. eta vs tors. theta energy: -20.385 Dist. restrs. and SS energy: 0.683 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 30 Temperature: 1.000000 Total energy: -202.288522 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -202.288522 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -202.383337 (E_RNA) where: Base-Base interactions energy: -132.916 where: short stacking energy: -68.437 Base-Backbone interact. energy: -0.173 local terms energy: -69.294434 where: bonds (distance) C4'-P energy: -12.268 bonds (distance) P-C4' energy: -16.241 flat angles C4'-P-C4' energy: -14.938 flat angles P-C4'-P energy: -11.429 tors. eta vs tors. theta energy: -14.419 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: 4, replica: 7 ===================================== Write number: 30 Temperature: 1.050000 Total energy: -225.244765 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -225.244765 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -225.275614 (E_RNA) where: Base-Base interactions energy: -149.363 where: short stacking energy: -71.995 Base-Backbone interact. energy: -0.027 local terms energy: -75.885451 where: bonds (distance) C4'-P energy: -15.156 bonds (distance) P-C4' energy: -14.383 flat angles C4'-P-C4' energy: -15.747 flat angles P-C4'-P energy: -7.843 tors. eta vs tors. theta energy: -22.757 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: 8 ===================================== Write number: 30 Temperature: 1.100000 Total energy: -211.120675 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -211.120675 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -211.241922 (E_RNA) where: Base-Base interactions energy: -134.449 where: short stacking energy: -56.999 Base-Backbone interact. energy: -1.283 local terms energy: -75.509734 where: bonds (distance) C4'-P energy: -18.548 bonds (distance) P-C4' energy: -16.861 flat angles C4'-P-C4' energy: -16.466 flat angles P-C4'-P energy: -7.614 tors. eta vs tors. theta energy: -16.021 Dist. restrs. and SS energy: 0.121 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 30 Temperature: 1.150000 Total energy: -201.993079 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -201.993079 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -201.993079 (E_RNA) where: Base-Base interactions energy: -126.062 where: short stacking energy: -65.565 Base-Backbone interact. energy: -0.243 local terms energy: -75.687964 where: bonds (distance) C4'-P energy: -15.588 bonds (distance) P-C4' energy: -17.273 flat angles C4'-P-C4' energy: -14.635 flat angles P-C4'-P energy: -10.601 tors. eta vs tors. theta energy: -17.591 Dist. restrs. and SS energy: 0.000 (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: 30 Temperature: 1.200000 Total energy: -201.071327 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -201.071327 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -201.479184 (E_RNA) where: Base-Base interactions energy: -135.818 where: short stacking energy: -53.559 Base-Backbone interact. energy: -0.434 local terms energy: -65.226702 where: bonds (distance) C4'-P energy: -9.315 bonds (distance) P-C4' energy: -14.927 flat angles C4'-P-C4' energy: -15.276 flat angles P-C4'-P energy: -10.108 tors. eta vs tors. theta energy: -15.600 Dist. restrs. and SS energy: 0.408 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 30 Temperature: 1.250000 Total energy: -183.272837 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -183.272837 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -183.282983 (E_RNA) where: Base-Base interactions energy: -117.996 where: short stacking energy: -58.979 Base-Backbone interact. energy: -0.084 local terms energy: -65.203214 where: bonds (distance) C4'-P energy: -14.624 bonds (distance) P-C4' energy: -9.443 flat angles C4'-P-C4' energy: -14.794 flat angles P-C4'-P energy: -10.633 tors. eta vs tors. theta energy: -15.710 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: 9, replica: 9 ===================================== Write number: 30 Temperature: 1.300000 Total energy: -179.438336 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -179.438336 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -179.488177 (E_RNA) where: Base-Base interactions energy: -118.514 where: short stacking energy: -42.712 Base-Backbone interact. energy: -0.355 local terms energy: -60.618447 where: bonds (distance) C4'-P energy: -13.932 bonds (distance) P-C4' energy: -13.506 flat angles C4'-P-C4' energy: -12.309 flat angles P-C4'-P energy: -12.780 tors. eta vs tors. theta energy: -8.092 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: 10, replica: 5 ===================================== Write number: 30 Temperature: 1.350000 Total energy: -170.090763 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -170.090763 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -170.102834 (E_RNA) where: Base-Base interactions energy: -121.943 where: short stacking energy: -60.253 Base-Backbone interact. energy: -0.109 local terms energy: -48.051709 where: bonds (distance) C4'-P energy: -9.438 bonds (distance) P-C4' energy: -7.526 flat angles C4'-P-C4' energy: -12.030 flat angles P-C4'-P energy: -6.026 tors. eta vs tors. theta energy: -13.031 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: 31 Temperature: 0.900000 Total energy: -246.888530 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -246.888530 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -247.128535 (E_RNA) where: Base-Base interactions energy: -170.002 where: short stacking energy: -68.692 Base-Backbone interact. energy: -0.074 local terms energy: -77.053075 where: bonds (distance) C4'-P energy: -15.253 bonds (distance) P-C4' energy: -13.501 flat angles C4'-P-C4' energy: -14.526 flat angles P-C4'-P energy: -12.198 tors. eta vs tors. theta energy: -21.576 Dist. restrs. and SS energy: 0.240 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 31 Temperature: 0.950000 Total energy: -237.959851 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -237.959851 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -238.026223 (E_RNA) where: Base-Base interactions energy: -154.902 where: short stacking energy: -74.591 Base-Backbone interact. energy: -0.225 local terms energy: -82.899385 where: bonds (distance) C4'-P energy: -14.205 bonds (distance) P-C4' energy: -15.430 flat angles C4'-P-C4' energy: -17.539 flat angles P-C4'-P energy: -14.781 tors. eta vs tors. theta energy: -20.944 Dist. restrs. and SS energy: 0.066 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 31 Temperature: 1.000000 Total energy: -202.199740 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -202.199740 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -202.265462 (E_RNA) where: Base-Base interactions energy: -134.057 where: short stacking energy: -62.903 Base-Backbone interact. energy: -0.497 local terms energy: -67.711488 where: bonds (distance) C4'-P energy: -12.884 bonds (distance) P-C4' energy: -15.560 flat angles C4'-P-C4' energy: -16.821 flat angles P-C4'-P energy: -10.198 tors. eta vs tors. theta energy: -12.249 Dist. restrs. and SS energy: 0.066 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 31 Temperature: 1.050000 Total energy: -222.944482 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -222.944482 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -223.196330 (E_RNA) where: Base-Base interactions energy: -151.237 where: short stacking energy: -82.007 Base-Backbone interact. energy: -0.099 local terms energy: -71.860828 where: bonds (distance) C4'-P energy: -13.398 bonds (distance) P-C4' energy: -9.376 flat angles C4'-P-C4' energy: -16.427 flat angles P-C4'-P energy: -11.893 tors. eta vs tors. theta energy: -20.767 Dist. restrs. and SS energy: 0.252 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 31 Temperature: 1.100000 Total energy: -205.834637 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -205.834637 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -205.870809 (E_RNA) where: Base-Base interactions energy: -135.959 where: short stacking energy: -70.297 Base-Backbone interact. energy: -0.038 local terms energy: -69.873441 where: bonds (distance) C4'-P energy: -14.508 bonds (distance) P-C4' energy: -17.290 flat angles C4'-P-C4' energy: -12.865 flat angles P-C4'-P energy: -5.760 tors. eta vs tors. theta energy: -19.450 Dist. restrs. and SS energy: 0.036 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 31 Temperature: 1.150000 Total energy: -199.757397 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -199.757397 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -199.811782 (E_RNA) where: Base-Base interactions energy: -130.356 where: short stacking energy: -61.219 Base-Backbone interact. energy: -0.979 local terms energy: -68.476757 where: bonds (distance) C4'-P energy: -10.043 bonds (distance) P-C4' energy: -16.442 flat angles C4'-P-C4' energy: -15.871 flat angles P-C4'-P energy: -8.812 tors. eta vs tors. theta energy: -17.308 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: 1 ===================================== Write number: 31 Temperature: 1.200000 Total energy: -190.180241 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -190.180241 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -190.237984 (E_RNA) where: Base-Base interactions energy: -126.175 where: short stacking energy: -55.764 Base-Backbone interact. energy: -1.466 local terms energy: -62.596851 where: bonds (distance) C4'-P energy: -11.898 bonds (distance) P-C4' energy: -14.762 flat angles C4'-P-C4' energy: -16.756 flat angles P-C4'-P energy: -8.437 tors. eta vs tors. theta energy: -10.744 Dist. restrs. and SS energy: 0.058 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 31 Temperature: 1.250000 Total energy: -177.361713 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -177.361713 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -177.361713 (E_RNA) where: Base-Base interactions energy: -113.785 where: short stacking energy: -56.984 Base-Backbone interact. energy: 0.107 local terms energy: -63.682829 where: bonds (distance) C4'-P energy: -12.395 bonds (distance) P-C4' energy: -18.898 flat angles C4'-P-C4' energy: -11.789 flat angles P-C4'-P energy: -10.452 tors. eta vs tors. theta energy: -10.148 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: 9, replica: 4 ===================================== Write number: 31 Temperature: 1.300000 Total energy: -151.285038 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -151.285038 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -151.460751 (E_RNA) where: Base-Base interactions energy: -98.155 where: short stacking energy: -47.629 Base-Backbone interact. energy: 2.266 local terms energy: -55.571726 where: bonds (distance) C4'-P energy: -7.933 bonds (distance) P-C4' energy: -16.569 flat angles C4'-P-C4' energy: -14.491 flat angles P-C4'-P energy: -7.698 tors. eta vs tors. theta energy: -8.881 Dist. restrs. and SS energy: 0.176 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 31 Temperature: 1.350000 Total energy: -152.415083 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -152.415083 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -152.450383 (E_RNA) where: Base-Base interactions energy: -100.499 where: short stacking energy: -36.777 Base-Backbone interact. energy: -0.280 local terms energy: -51.671099 where: bonds (distance) C4'-P energy: -13.071 bonds (distance) P-C4' energy: -18.122 flat angles C4'-P-C4' energy: -6.438 flat angles P-C4'-P energy: -4.566 tors. eta vs tors. theta energy: -9.474 Dist. restrs. and SS energy: 0.035 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 32 Temperature: 0.900000 Total energy: -245.720335 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -245.720335 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -246.107294 (E_RNA) where: Base-Base interactions energy: -166.329 where: short stacking energy: -66.645 Base-Backbone interact. energy: -0.042 local terms energy: -79.736660 where: bonds (distance) C4'-P energy: -17.000 bonds (distance) P-C4' energy: -13.053 flat angles C4'-P-C4' energy: -16.498 flat angles P-C4'-P energy: -12.674 tors. eta vs tors. theta energy: -20.511 Dist. restrs. and SS energy: 0.387 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 32 Temperature: 0.950000 Total energy: -243.649448 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -243.649448 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -243.734674 (E_RNA) where: Base-Base interactions energy: -162.426 where: short stacking energy: -73.784 Base-Backbone interact. energy: -0.399 local terms energy: -80.910402 where: bonds (distance) C4'-P energy: -16.673 bonds (distance) P-C4' energy: -15.945 flat angles C4'-P-C4' energy: -14.562 flat angles P-C4'-P energy: -10.900 tors. eta vs tors. theta energy: -22.830 Dist. restrs. and SS energy: 0.085 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 32 Temperature: 1.000000 Total energy: -227.606331 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -227.606331 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -227.971138 (E_RNA) where: Base-Base interactions energy: -158.029 where: short stacking energy: -78.340 Base-Backbone interact. energy: -0.008 local terms energy: -69.933986 where: bonds (distance) C4'-P energy: -12.573 bonds (distance) P-C4' energy: -15.696 flat angles C4'-P-C4' energy: -14.074 flat angles P-C4'-P energy: -8.268 tors. eta vs tors. theta energy: -19.323 Dist. restrs. and SS energy: 0.365 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 32 Temperature: 1.050000 Total energy: -204.508679 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -204.508679 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -204.610754 (E_RNA) where: Base-Base interactions energy: -136.777 where: short stacking energy: -66.965 Base-Backbone interact. energy: -0.221 local terms energy: -67.613217 where: bonds (distance) C4'-P energy: -10.959 bonds (distance) P-C4' energy: -17.696 flat angles C4'-P-C4' energy: -14.210 flat angles P-C4'-P energy: -8.062 tors. eta vs tors. theta energy: -16.687 Dist. restrs. and SS energy: 0.102 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 32 Temperature: 1.100000 Total energy: -221.965755 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -221.965755 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -221.987905 (E_RNA) where: Base-Base interactions energy: -155.583 where: short stacking energy: -75.560 Base-Backbone interact. energy: -0.036 local terms energy: -66.368421 where: bonds (distance) C4'-P energy: -12.695 bonds (distance) P-C4' energy: -15.043 flat angles C4'-P-C4' energy: -15.996 flat angles P-C4'-P energy: -6.837 tors. eta vs tors. theta energy: -15.797 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: 6, replica: 7 ===================================== Write number: 32 Temperature: 1.150000 Total energy: -200.603666 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -200.603666 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -200.661322 (E_RNA) where: Base-Base interactions energy: -130.096 where: short stacking energy: -69.317 Base-Backbone interact. energy: 0.197 local terms energy: -70.762215 where: bonds (distance) C4'-P energy: -11.448 bonds (distance) P-C4' energy: -14.514 flat angles C4'-P-C4' energy: -17.858 flat angles P-C4'-P energy: -7.576 tors. eta vs tors. theta energy: -19.366 Dist. restrs. and SS energy: 0.058 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 32 Temperature: 1.200000 Total energy: -175.247897 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -175.247897 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -175.247897 (E_RNA) where: Base-Base interactions energy: -108.063 where: short stacking energy: -44.445 Base-Backbone interact. energy: -0.443 local terms energy: -66.741765 where: bonds (distance) C4'-P energy: -12.933 bonds (distance) P-C4' energy: -17.394 flat angles C4'-P-C4' energy: -14.817 flat angles P-C4'-P energy: -9.057 tors. eta vs tors. theta energy: -12.541 Dist. restrs. and SS energy: 0.000 (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: 1 ===================================== Write number: 32 Temperature: 1.250000 Total energy: -192.158406 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -192.158406 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -192.380369 (E_RNA) where: Base-Base interactions energy: -121.582 where: short stacking energy: -65.096 Base-Backbone interact. energy: -0.528 local terms energy: -70.270022 where: bonds (distance) C4'-P energy: -14.317 bonds (distance) P-C4' energy: -13.161 flat angles C4'-P-C4' energy: -13.385 flat angles P-C4'-P energy: -9.063 tors. eta vs tors. theta energy: -20.344 Dist. restrs. and SS energy: 0.222 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 32 Temperature: 1.300000 Total energy: -182.461726 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -182.461726 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -182.778348 (E_RNA) where: Base-Base interactions energy: -120.030 where: short stacking energy: -48.102 Base-Backbone interact. energy: -0.101 local terms energy: -62.647328 where: bonds (distance) C4'-P energy: -13.174 bonds (distance) P-C4' energy: -15.479 flat angles C4'-P-C4' energy: -14.169 flat angles P-C4'-P energy: -8.469 tors. eta vs tors. theta energy: -11.356 Dist. restrs. and SS energy: 0.317 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 32 Temperature: 1.350000 Total energy: -156.749408 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -156.749408 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -156.807680 (E_RNA) where: Base-Base interactions energy: -100.693 where: short stacking energy: -41.516 Base-Backbone interact. energy: 1.290 local terms energy: -57.405192 where: bonds (distance) C4'-P energy: -12.073 bonds (distance) P-C4' energy: -16.677 flat angles C4'-P-C4' energy: -9.977 flat angles P-C4'-P energy: -12.445 tors. eta vs tors. theta energy: -6.232 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: 3 ===================================== Write number: 33 Temperature: 0.900000 Total energy: -243.444203 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -243.444203 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -243.652524 (E_RNA) where: Base-Base interactions energy: -159.848 where: short stacking energy: -71.789 Base-Backbone interact. energy: -0.094 local terms energy: -83.710316 where: bonds (distance) C4'-P energy: -17.165 bonds (distance) P-C4' energy: -13.472 flat angles C4'-P-C4' energy: -17.211 flat angles P-C4'-P energy: -12.727 tors. eta vs tors. theta energy: -23.134 Dist. restrs. and SS energy: 0.208 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 33 Temperature: 0.950000 Total energy: -222.763266 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -222.763266 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -222.990151 (E_RNA) where: Base-Base interactions energy: -142.100 where: short stacking energy: -62.632 Base-Backbone interact. energy: -0.005 local terms energy: -80.885910 where: bonds (distance) C4'-P energy: -14.482 bonds (distance) P-C4' energy: -18.429 flat angles C4'-P-C4' energy: -15.738 flat angles P-C4'-P energy: -14.234 tors. eta vs tors. theta energy: -18.004 Dist. restrs. and SS energy: 0.227 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 33 Temperature: 1.000000 Total energy: -234.357549 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -234.357549 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -235.006151 (E_RNA) where: Base-Base interactions energy: -156.399 where: short stacking energy: -72.727 Base-Backbone interact. energy: -1.375 local terms energy: -77.231849 where: bonds (distance) C4'-P energy: -12.574 bonds (distance) P-C4' energy: -16.729 flat angles C4'-P-C4' energy: -16.823 flat angles P-C4'-P energy: -9.313 tors. eta vs tors. theta energy: -21.792 Dist. restrs. and SS energy: 0.649 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 33 Temperature: 1.050000 Total energy: -216.822096 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -216.822096 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -216.897985 (E_RNA) where: Base-Base interactions energy: -142.779 where: short stacking energy: -67.537 Base-Backbone interact. energy: -1.694 local terms energy: -72.424313 where: bonds (distance) C4'-P energy: -13.740 bonds (distance) P-C4' energy: -12.528 flat angles C4'-P-C4' energy: -15.690 flat angles P-C4'-P energy: -12.103 tors. eta vs tors. theta energy: -18.363 Dist. restrs. and SS energy: 0.076 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 33 Temperature: 1.100000 Total energy: -214.208087 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -214.208087 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -214.347915 (E_RNA) where: Base-Base interactions energy: -148.711 where: short stacking energy: -59.780 Base-Backbone interact. energy: -0.006 local terms energy: -65.630435 where: bonds (distance) C4'-P energy: -11.874 bonds (distance) P-C4' energy: -9.288 flat angles C4'-P-C4' energy: -15.180 flat angles P-C4'-P energy: -11.158 tors. eta vs tors. theta energy: -18.131 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: 9 ===================================== Write number: 33 Temperature: 1.150000 Total energy: -213.848263 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -213.848263 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -214.031254 (E_RNA) where: Base-Base interactions energy: -146.507 where: short stacking energy: -62.978 Base-Backbone interact. energy: -0.082 local terms energy: -67.441818 where: bonds (distance) C4'-P energy: -13.618 bonds (distance) P-C4' energy: -14.745 flat angles C4'-P-C4' energy: -11.467 flat angles P-C4'-P energy: -10.671 tors. eta vs tors. theta energy: -16.942 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: 33 Temperature: 1.200000 Total energy: -201.143594 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -201.143594 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -201.143594 (E_RNA) where: Base-Base interactions energy: -135.445 where: short stacking energy: -64.196 Base-Backbone interact. energy: -0.018 local terms energy: -65.681258 where: bonds (distance) C4'-P energy: -11.535 bonds (distance) P-C4' energy: -12.729 flat angles C4'-P-C4' energy: -15.366 flat angles P-C4'-P energy: -4.880 tors. eta vs tors. theta energy: -21.171 Dist. restrs. and SS energy: 0.000 (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: 33 Temperature: 1.250000 Total energy: -214.656917 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -214.656917 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -214.764687 (E_RNA) where: Base-Base interactions energy: -138.569 where: short stacking energy: -73.641 Base-Backbone interact. energy: -0.013 local terms energy: -76.182173 where: bonds (distance) C4'-P energy: -14.999 bonds (distance) P-C4' energy: -17.258 flat angles C4'-P-C4' energy: -14.564 flat angles P-C4'-P energy: -6.830 tors. eta vs tors. theta energy: -22.531 Dist. restrs. and SS energy: 0.108 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 33 Temperature: 1.300000 Total energy: -194.293439 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -194.293439 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -194.550429 (E_RNA) where: Base-Base interactions energy: -127.110 where: short stacking energy: -58.471 Base-Backbone interact. energy: -0.122 local terms energy: -67.318199 where: bonds (distance) C4'-P energy: -11.362 bonds (distance) P-C4' energy: -14.022 flat angles C4'-P-C4' energy: -14.989 flat angles P-C4'-P energy: -10.859 tors. eta vs tors. theta energy: -16.085 Dist. restrs. and SS energy: 0.257 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 33 Temperature: 1.350000 Total energy: -160.281036 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -160.281036 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -160.874784 (E_RNA) where: Base-Base interactions energy: -105.460 where: short stacking energy: -45.478 Base-Backbone interact. energy: -0.153 local terms energy: -55.261943 where: bonds (distance) C4'-P energy: -13.368 bonds (distance) P-C4' energy: -12.768 flat angles C4'-P-C4' energy: -10.998 flat angles P-C4'-P energy: -9.356 tors. eta vs tors. theta energy: -8.772 Dist. restrs. and SS energy: 0.594 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 34 Temperature: 0.900000 Total energy: -245.524840 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -245.524840 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -245.623613 (E_RNA) where: Base-Base interactions energy: -165.773 where: short stacking energy: -74.249 Base-Backbone interact. energy: 0.521 local terms energy: -80.372085 where: bonds (distance) C4'-P energy: -13.679 bonds (distance) P-C4' energy: -17.281 flat angles C4'-P-C4' energy: -17.089 flat angles P-C4'-P energy: -11.350 tors. eta vs tors. theta energy: -20.973 Dist. restrs. and SS energy: 0.099 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 34 Temperature: 0.950000 Total energy: -229.712259 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -229.712259 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -229.787404 (E_RNA) where: Base-Base interactions energy: -144.171 where: short stacking energy: -76.058 Base-Backbone interact. energy: -0.013 local terms energy: -85.603407 where: bonds (distance) C4'-P energy: -16.275 bonds (distance) P-C4' energy: -15.938 flat angles C4'-P-C4' energy: -18.094 flat angles P-C4'-P energy: -12.891 tors. eta vs tors. theta energy: -22.405 Dist. restrs. and SS energy: 0.075 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 34 Temperature: 1.000000 Total energy: -236.233978 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -236.233978 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -236.398891 (E_RNA) where: Base-Base interactions energy: -163.344 where: short stacking energy: -67.614 Base-Backbone interact. energy: -0.067 local terms energy: -72.988270 where: bonds (distance) C4'-P energy: -14.806 bonds (distance) P-C4' energy: -14.022 flat angles C4'-P-C4' energy: -13.218 flat angles P-C4'-P energy: -10.809 tors. eta vs tors. theta energy: -20.135 Dist. restrs. and SS energy: 0.165 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 34 Temperature: 1.050000 Total energy: -216.890188 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -216.890188 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -216.890188 (E_RNA) where: Base-Base interactions energy: -144.466 where: short stacking energy: -63.616 Base-Backbone interact. energy: -1.184 local terms energy: -71.239479 where: bonds (distance) C4'-P energy: -12.380 bonds (distance) P-C4' energy: -15.924 flat angles C4'-P-C4' energy: -16.460 flat angles P-C4'-P energy: -8.727 tors. eta vs tors. theta energy: -17.749 Dist. restrs. and SS energy: 0.000 (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: 34 Temperature: 1.100000 Total energy: -220.295292 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -220.295292 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -220.628525 (E_RNA) where: Base-Base interactions energy: -148.886 where: short stacking energy: -64.173 Base-Backbone interact. energy: -0.005 local terms energy: -71.738358 where: bonds (distance) C4'-P energy: -7.613 bonds (distance) P-C4' energy: -17.144 flat angles C4'-P-C4' energy: -16.742 flat angles P-C4'-P energy: -7.754 tors. eta vs tors. theta energy: -22.486 Dist. restrs. and SS energy: 0.333 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 34 Temperature: 1.150000 Total energy: -210.540523 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -210.540523 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -210.564436 (E_RNA) where: Base-Base interactions energy: -133.032 where: short stacking energy: -61.683 Base-Backbone interact. energy: -0.099 local terms energy: -77.433035 where: bonds (distance) C4'-P energy: -15.394 bonds (distance) P-C4' energy: -17.189 flat angles C4'-P-C4' energy: -17.918 flat angles P-C4'-P energy: -9.240 tors. eta vs tors. theta energy: -17.692 Dist. restrs. and SS energy: 0.024 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 34 Temperature: 1.200000 Total energy: -201.184016 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -201.184016 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -201.555347 (E_RNA) where: Base-Base interactions energy: -127.691 where: short stacking energy: -57.848 Base-Backbone interact. energy: -1.466 local terms energy: -72.398036 where: bonds (distance) C4'-P energy: -16.802 bonds (distance) P-C4' energy: -16.815 flat angles C4'-P-C4' energy: -12.887 flat angles P-C4'-P energy: -12.674 tors. eta vs tors. theta energy: -13.219 Dist. restrs. and SS energy: 0.371 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 34 Temperature: 1.250000 Total energy: -186.350501 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -186.350501 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -186.350501 (E_RNA) where: Base-Base interactions energy: -118.534 where: short stacking energy: -60.282 Base-Backbone interact. energy: -0.547 local terms energy: -67.269861 where: bonds (distance) C4'-P energy: -15.475 bonds (distance) P-C4' energy: -14.555 flat angles C4'-P-C4' energy: -14.260 flat angles P-C4'-P energy: -7.169 tors. eta vs tors. theta energy: -15.811 Dist. restrs. and SS energy: 0.000 (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: 34 Temperature: 1.300000 Total energy: -178.346734 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -178.346734 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -178.398562 (E_RNA) where: Base-Base interactions energy: -115.389 where: short stacking energy: -51.215 Base-Backbone interact. energy: -0.043 local terms energy: -62.966484 where: bonds (distance) C4'-P energy: -17.244 bonds (distance) P-C4' energy: -9.144 flat angles C4'-P-C4' energy: -11.801 flat angles P-C4'-P energy: -13.069 tors. eta vs tors. theta energy: -11.709 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: 10, replica: 1 ===================================== Write number: 34 Temperature: 1.350000 Total energy: -161.597467 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -161.597467 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -161.670871 (E_RNA) where: Base-Base interactions energy: -112.177 where: short stacking energy: -53.295 Base-Backbone interact. energy: 0.474 local terms energy: -49.967297 where: bonds (distance) C4'-P energy: -9.446 bonds (distance) P-C4' energy: -6.681 flat angles C4'-P-C4' energy: -14.545 flat angles P-C4'-P energy: -8.923 tors. eta vs tors. theta energy: -10.372 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: 1, replica: 3 ===================================== Write number: 35 Temperature: 0.900000 Total energy: -245.501098 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -245.501098 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -245.543925 (E_RNA) where: Base-Base interactions energy: -161.715 where: short stacking energy: -64.568 Base-Backbone interact. energy: -0.785 local terms energy: -83.043272 where: bonds (distance) C4'-P energy: -16.582 bonds (distance) P-C4' energy: -18.855 flat angles C4'-P-C4' energy: -15.081 flat angles P-C4'-P energy: -14.849 tors. eta vs tors. theta energy: -17.677 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: 10 ===================================== Write number: 35 Temperature: 0.950000 Total energy: -233.634803 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -233.634803 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -233.722757 (E_RNA) where: Base-Base interactions energy: -146.881 where: short stacking energy: -61.607 Base-Backbone interact. energy: -1.077 local terms energy: -85.765005 where: bonds (distance) C4'-P energy: -18.357 bonds (distance) P-C4' energy: -17.429 flat angles C4'-P-C4' energy: -14.818 flat angles P-C4'-P energy: -13.418 tors. eta vs tors. theta energy: -21.743 Dist. restrs. and SS energy: 0.088 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 35 Temperature: 1.000000 Total energy: -216.490023 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -216.490023 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -216.490023 (E_RNA) where: Base-Base interactions energy: -149.577 where: short stacking energy: -66.246 Base-Backbone interact. energy: -0.685 local terms energy: -66.227517 where: bonds (distance) C4'-P energy: -14.701 bonds (distance) P-C4' energy: -12.391 flat angles C4'-P-C4' energy: -16.536 flat angles P-C4'-P energy: -7.950 tors. eta vs tors. theta energy: -14.649 Dist. restrs. and SS energy: 0.000 (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: 35 Temperature: 1.050000 Total energy: -231.772842 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -231.772842 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -232.494665 (E_RNA) where: Base-Base interactions energy: -149.579 where: short stacking energy: -73.326 Base-Backbone interact. energy: -1.065 local terms energy: -81.850378 where: bonds (distance) C4'-P energy: -15.582 bonds (distance) P-C4' energy: -16.889 flat angles C4'-P-C4' energy: -15.177 flat angles P-C4'-P energy: -10.299 tors. eta vs tors. theta energy: -23.902 Dist. restrs. and SS energy: 0.722 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 35 Temperature: 1.100000 Total energy: -224.092243 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -224.092243 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -224.103530 (E_RNA) where: Base-Base interactions energy: -140.323 where: short stacking energy: -72.659 Base-Backbone interact. energy: -0.002 local terms energy: -83.778179 where: bonds (distance) C4'-P energy: -18.362 bonds (distance) P-C4' energy: -16.991 flat angles C4'-P-C4' energy: -18.201 flat angles P-C4'-P energy: -9.917 tors. eta vs tors. theta energy: -20.308 Dist. restrs. and SS energy: 0.011 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 35 Temperature: 1.150000 Total energy: -208.873620 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -208.873620 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -209.313116 (E_RNA) where: Base-Base interactions energy: -134.842 where: short stacking energy: -65.484 Base-Backbone interact. energy: -0.391 local terms energy: -74.079936 where: bonds (distance) C4'-P energy: -16.709 bonds (distance) P-C4' energy: -12.399 flat angles C4'-P-C4' energy: -13.744 flat angles P-C4'-P energy: -13.947 tors. eta vs tors. theta energy: -17.281 Dist. restrs. and SS energy: 0.439 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 35 Temperature: 1.200000 Total energy: -188.020368 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -188.020368 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -188.142207 (E_RNA) where: Base-Base interactions energy: -118.942 where: short stacking energy: -62.494 Base-Backbone interact. energy: -0.198 local terms energy: -69.001833 where: bonds (distance) C4'-P energy: -15.080 bonds (distance) P-C4' energy: -12.152 flat angles C4'-P-C4' energy: -14.183 flat angles P-C4'-P energy: -14.037 tors. eta vs tors. theta energy: -13.551 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: 4 ===================================== Write number: 35 Temperature: 1.250000 Total energy: -164.350824 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -164.350824 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -164.474265 (E_RNA) where: Base-Base interactions energy: -103.396 where: short stacking energy: -45.696 Base-Backbone interact. energy: -0.142 local terms energy: -60.936997 where: bonds (distance) C4'-P energy: -11.277 bonds (distance) P-C4' energy: -17.389 flat angles C4'-P-C4' energy: -15.842 flat angles P-C4'-P energy: -3.570 tors. eta vs tors. theta energy: -12.859 Dist. restrs. and SS energy: 0.123 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 35 Temperature: 1.300000 Total energy: -163.063285 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -163.063285 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -163.087731 (E_RNA) where: Base-Base interactions energy: -104.426 where: short stacking energy: -43.423 Base-Backbone interact. energy: -0.046 local terms energy: -58.616240 where: bonds (distance) C4'-P energy: -14.702 bonds (distance) P-C4' energy: -11.419 flat angles C4'-P-C4' energy: -13.633 flat angles P-C4'-P energy: -9.846 tors. eta vs tors. theta energy: -9.017 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: 10, replica: 1 ===================================== Write number: 35 Temperature: 1.350000 Total energy: -178.977737 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -178.977737 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -179.003704 (E_RNA) where: Base-Base interactions energy: -118.801 where: short stacking energy: -52.591 Base-Backbone interact. energy: -0.082 local terms energy: -60.120895 where: bonds (distance) C4'-P energy: -12.222 bonds (distance) P-C4' energy: -12.549 flat angles C4'-P-C4' energy: -16.948 flat angles P-C4'-P energy: -10.618 tors. eta vs tors. theta energy: -7.784 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: 1, replica: 10 ===================================== Write number: 36 Temperature: 0.900000 Total energy: -248.010094 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -248.010094 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -248.376654 (E_RNA) where: Base-Base interactions energy: -163.074 where: short stacking energy: -75.539 Base-Backbone interact. energy: -0.662 local terms energy: -84.640096 where: bonds (distance) C4'-P energy: -16.035 bonds (distance) P-C4' energy: -16.095 flat angles C4'-P-C4' energy: -17.725 flat angles P-C4'-P energy: -9.978 tors. eta vs tors. theta energy: -24.807 Dist. restrs. and SS energy: 0.367 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 36 Temperature: 0.950000 Total energy: -244.141411 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -244.141411 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -244.398503 (E_RNA) where: Base-Base interactions energy: -161.841 where: short stacking energy: -72.805 Base-Backbone interact. energy: -0.210 local terms energy: -82.347680 where: bonds (distance) C4'-P energy: -14.983 bonds (distance) P-C4' energy: -17.086 flat angles C4'-P-C4' energy: -17.634 flat angles P-C4'-P energy: -9.247 tors. eta vs tors. theta energy: -23.398 Dist. restrs. and SS energy: 0.257 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 36 Temperature: 1.000000 Total energy: -207.183587 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -207.183587 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -207.351819 (E_RNA) where: Base-Base interactions energy: -140.307 where: short stacking energy: -62.716 Base-Backbone interact. energy: -1.113 local terms energy: -65.931642 where: bonds (distance) C4'-P energy: -16.572 bonds (distance) P-C4' energy: -12.851 flat angles C4'-P-C4' energy: -12.201 flat angles P-C4'-P energy: -7.964 tors. eta vs tors. theta energy: -16.343 Dist. restrs. and SS energy: 0.168 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 36 Temperature: 1.050000 Total energy: -219.787259 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -219.787259 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -220.089885 (E_RNA) where: Base-Base interactions energy: -145.766 where: short stacking energy: -68.017 Base-Backbone interact. energy: -0.071 local terms energy: -74.252953 where: bonds (distance) C4'-P energy: -10.215 bonds (distance) P-C4' energy: -17.659 flat angles C4'-P-C4' energy: -18.608 flat angles P-C4'-P energy: -11.120 tors. eta vs tors. theta energy: -16.651 Dist. restrs. and SS energy: 0.303 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 36 Temperature: 1.100000 Total energy: -210.219939 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -210.219939 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -210.469486 (E_RNA) where: Base-Base interactions energy: -129.926 where: short stacking energy: -66.537 Base-Backbone interact. energy: -0.070 local terms energy: -80.472867 where: bonds (distance) C4'-P energy: -15.389 bonds (distance) P-C4' energy: -16.269 flat angles C4'-P-C4' energy: -16.896 flat angles P-C4'-P energy: -13.778 tors. eta vs tors. theta energy: -18.140 Dist. restrs. and SS energy: 0.250 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 36 Temperature: 1.150000 Total energy: -200.261395 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -200.261395 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -200.502648 (E_RNA) where: Base-Base interactions energy: -125.901 where: short stacking energy: -61.568 Base-Backbone interact. energy: -0.147 local terms energy: -74.454964 where: bonds (distance) C4'-P energy: -15.685 bonds (distance) P-C4' energy: -18.675 flat angles C4'-P-C4' energy: -13.947 flat angles P-C4'-P energy: -9.961 tors. eta vs tors. theta energy: -16.186 Dist. restrs. and SS energy: 0.241 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 36 Temperature: 1.200000 Total energy: -187.317522 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -187.317522 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -187.521465 (E_RNA) where: Base-Base interactions energy: -126.131 where: short stacking energy: -57.646 Base-Backbone interact. energy: -1.261 local terms energy: -60.129146 where: bonds (distance) C4'-P energy: -12.105 bonds (distance) P-C4' energy: -13.708 flat angles C4'-P-C4' energy: -16.663 flat angles P-C4'-P energy: -7.472 tors. eta vs tors. theta energy: -10.182 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: 8, replica: 4 ===================================== Write number: 36 Temperature: 1.250000 Total energy: -196.822841 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -196.822841 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -196.822841 (E_RNA) where: Base-Base interactions energy: -126.387 where: short stacking energy: -50.906 Base-Backbone interact. energy: 1.747 local terms energy: -72.182425 where: bonds (distance) C4'-P energy: -16.398 bonds (distance) P-C4' energy: -14.385 flat angles C4'-P-C4' energy: -16.288 flat angles P-C4'-P energy: -11.543 tors. eta vs tors. theta energy: -13.569 Dist. restrs. and SS energy: -0.000 (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: 36 Temperature: 1.300000 Total energy: -166.263108 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -166.263108 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -166.267190 (E_RNA) where: Base-Base interactions energy: -99.399 where: short stacking energy: -47.312 Base-Backbone interact. energy: -0.007 local terms energy: -66.861069 where: bonds (distance) C4'-P energy: -9.650 bonds (distance) P-C4' energy: -15.431 flat angles C4'-P-C4' energy: -14.096 flat angles P-C4'-P energy: -12.385 tors. eta vs tors. theta energy: -15.299 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: 7 ===================================== Write number: 36 Temperature: 1.350000 Total energy: -150.941819 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -150.941819 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -150.949241 (E_RNA) where: Base-Base interactions energy: -91.437 where: short stacking energy: -42.464 Base-Backbone interact. energy: -0.160 local terms energy: -59.351904 where: bonds (distance) C4'-P energy: -10.103 bonds (distance) P-C4' energy: -14.402 flat angles C4'-P-C4' energy: -19.018 flat angles P-C4'-P energy: -5.572 tors. eta vs tors. theta energy: -10.258 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: 10 ===================================== Write number: 37 Temperature: 0.900000 Total energy: -240.690453 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -240.690453 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -241.016978 (E_RNA) where: Base-Base interactions energy: -161.044 where: short stacking energy: -70.381 Base-Backbone interact. energy: -0.131 local terms energy: -79.841181 where: bonds (distance) C4'-P energy: -13.816 bonds (distance) P-C4' energy: -14.510 flat angles C4'-P-C4' energy: -14.407 flat angles P-C4'-P energy: -14.341 tors. eta vs tors. theta energy: -22.768 Dist. restrs. and SS energy: 0.327 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 37 Temperature: 0.950000 Total energy: -238.763095 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -238.763095 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -239.044259 (E_RNA) where: Base-Base interactions energy: -165.468 where: short stacking energy: -65.943 Base-Backbone interact. energy: 0.011 local terms energy: -73.587549 where: bonds (distance) C4'-P energy: -16.883 bonds (distance) P-C4' energy: -11.451 flat angles C4'-P-C4' energy: -16.017 flat angles P-C4'-P energy: -9.417 tors. eta vs tors. theta energy: -19.820 Dist. restrs. and SS energy: 0.281 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 37 Temperature: 1.000000 Total energy: -235.552958 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -235.552958 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -236.133064 (E_RNA) where: Base-Base interactions energy: -154.222 where: short stacking energy: -67.396 Base-Backbone interact. energy: -0.194 local terms energy: -81.717430 where: bonds (distance) C4'-P energy: -9.824 bonds (distance) P-C4' energy: -18.042 flat angles C4'-P-C4' energy: -17.547 flat angles P-C4'-P energy: -15.149 tors. eta vs tors. theta energy: -21.156 Dist. restrs. and SS energy: 0.580 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 37 Temperature: 1.050000 Total energy: -226.044480 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -226.044480 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -226.319568 (E_RNA) where: Base-Base interactions energy: -147.119 where: short stacking energy: -63.252 Base-Backbone interact. energy: 0.912 local terms energy: -80.111915 where: bonds (distance) C4'-P energy: -12.590 bonds (distance) P-C4' energy: -18.622 flat angles C4'-P-C4' energy: -17.595 flat angles P-C4'-P energy: -13.175 tors. eta vs tors. theta energy: -18.129 Dist. restrs. and SS energy: 0.275 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 37 Temperature: 1.100000 Total energy: -215.847700 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -215.847700 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -216.196779 (E_RNA) where: Base-Base interactions energy: -139.915 where: short stacking energy: -65.085 Base-Backbone interact. energy: -0.216 local terms energy: -76.065824 where: bonds (distance) C4'-P energy: -12.251 bonds (distance) P-C4' energy: -17.365 flat angles C4'-P-C4' energy: -19.364 flat angles P-C4'-P energy: -9.142 tors. eta vs tors. theta energy: -17.944 Dist. restrs. and SS energy: 0.349 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 37 Temperature: 1.150000 Total energy: -208.222212 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -208.222212 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -208.257704 (E_RNA) where: Base-Base interactions energy: -141.962 where: short stacking energy: -59.072 Base-Backbone interact. energy: -1.051 local terms energy: -65.245050 where: bonds (distance) C4'-P energy: -8.615 bonds (distance) P-C4' energy: -13.596 flat angles C4'-P-C4' energy: -14.786 flat angles P-C4'-P energy: -11.903 tors. eta vs tors. theta energy: -16.345 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: 6 ===================================== Write number: 37 Temperature: 1.200000 Total energy: -190.664428 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -190.664428 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -190.958941 (E_RNA) where: Base-Base interactions energy: -134.864 where: short stacking energy: -55.678 Base-Backbone interact. energy: -0.578 local terms energy: -55.516723 where: bonds (distance) C4'-P energy: -10.053 bonds (distance) P-C4' energy: -13.686 flat angles C4'-P-C4' energy: -12.445 flat angles P-C4'-P energy: -9.553 tors. eta vs tors. theta energy: -9.780 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: 8, replica: 1 ===================================== Write number: 37 Temperature: 1.250000 Total energy: -185.187774 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -185.187774 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -185.240181 (E_RNA) where: Base-Base interactions energy: -116.458 where: short stacking energy: -58.250 Base-Backbone interact. energy: -0.351 local terms energy: -68.430814 where: bonds (distance) C4'-P energy: -16.771 bonds (distance) P-C4' energy: -12.390 flat angles C4'-P-C4' energy: -14.693 flat angles P-C4'-P energy: -12.205 tors. eta vs tors. theta energy: -12.371 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: 37 Temperature: 1.300000 Total energy: -171.817833 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -171.817833 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -172.071624 (E_RNA) where: Base-Base interactions energy: -104.378 where: short stacking energy: -46.727 Base-Backbone interact. energy: -0.341 local terms energy: -67.352356 where: bonds (distance) C4'-P energy: -13.136 bonds (distance) P-C4' energy: -14.769 flat angles C4'-P-C4' energy: -14.571 flat angles P-C4'-P energy: -9.887 tors. eta vs tors. theta energy: -14.991 Dist. restrs. and SS energy: 0.254 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 37 Temperature: 1.350000 Total energy: -181.410553 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -181.410553 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -181.556041 (E_RNA) where: Base-Base interactions energy: -120.151 where: short stacking energy: -49.606 Base-Backbone interact. energy: -0.015 local terms energy: -61.390182 where: bonds (distance) C4'-P energy: -13.386 bonds (distance) P-C4' energy: -11.205 flat angles C4'-P-C4' energy: -16.673 flat angles P-C4'-P energy: -5.321 tors. eta vs tors. theta energy: -14.806 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: 1, replica: 10 ===================================== Write number: 38 Temperature: 0.900000 Total energy: -246.687311 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -246.687311 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -246.839107 (E_RNA) where: Base-Base interactions energy: -165.133 where: short stacking energy: -72.512 Base-Backbone interact. energy: -0.139 local terms energy: -81.567402 where: bonds (distance) C4'-P energy: -17.393 bonds (distance) P-C4' energy: -16.012 flat angles C4'-P-C4' energy: -15.618 flat angles P-C4'-P energy: -12.142 tors. eta vs tors. theta energy: -20.402 Dist. restrs. and SS energy: 0.152 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 38 Temperature: 0.950000 Total energy: -225.579060 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -225.579060 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -225.619170 (E_RNA) where: Base-Base interactions energy: -151.818 where: short stacking energy: -70.892 Base-Backbone interact. energy: -0.334 local terms energy: -73.467500 where: bonds (distance) C4'-P energy: -14.487 bonds (distance) P-C4' energy: -10.334 flat angles C4'-P-C4' energy: -15.990 flat angles P-C4'-P energy: -11.010 tors. eta vs tors. theta energy: -21.646 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: 3, replica: 8 ===================================== Write number: 38 Temperature: 1.000000 Total energy: -217.247142 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -217.247142 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -217.247142 (E_RNA) where: Base-Base interactions energy: -138.405 where: short stacking energy: -64.786 Base-Backbone interact. energy: -0.029 local terms energy: -78.812683 where: bonds (distance) C4'-P energy: -16.734 bonds (distance) P-C4' energy: -17.396 flat angles C4'-P-C4' energy: -16.063 flat angles P-C4'-P energy: -10.979 tors. eta vs tors. theta energy: -17.642 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 38 Temperature: 1.050000 Total energy: -225.037223 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -225.037223 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -225.421721 (E_RNA) where: Base-Base interactions energy: -150.057 where: short stacking energy: -62.964 Base-Backbone interact. energy: -0.281 local terms energy: -75.084137 where: bonds (distance) C4'-P energy: -17.451 bonds (distance) P-C4' energy: -15.426 flat angles C4'-P-C4' energy: -14.521 flat angles P-C4'-P energy: -8.817 tors. eta vs tors. theta energy: -18.869 Dist. restrs. and SS energy: 0.384 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 38 Temperature: 1.100000 Total energy: -226.849717 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -226.849717 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -227.349757 (E_RNA) where: Base-Base interactions energy: -149.550 where: short stacking energy: -64.647 Base-Backbone interact. energy: -0.403 local terms energy: -77.397278 where: bonds (distance) C4'-P energy: -13.866 bonds (distance) P-C4' energy: -18.140 flat angles C4'-P-C4' energy: -14.943 flat angles P-C4'-P energy: -13.642 tors. eta vs tors. theta energy: -16.807 Dist. restrs. and SS energy: 0.500 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 38 Temperature: 1.150000 Total energy: -223.646931 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -223.646931 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -223.943703 (E_RNA) where: Base-Base interactions energy: -148.745 where: short stacking energy: -72.673 Base-Backbone interact. energy: -0.013 local terms energy: -75.186291 where: bonds (distance) C4'-P energy: -13.534 bonds (distance) P-C4' energy: -16.209 flat angles C4'-P-C4' energy: -11.570 flat angles P-C4'-P energy: -13.382 tors. eta vs tors. theta energy: -20.491 Dist. restrs. and SS energy: 0.297 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 38 Temperature: 1.200000 Total energy: -190.069769 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -190.069769 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -190.161760 (E_RNA) where: Base-Base interactions energy: -118.427 where: short stacking energy: -62.784 Base-Backbone interact. energy: -0.113 local terms energy: -71.622205 where: bonds (distance) C4'-P energy: -14.771 bonds (distance) P-C4' energy: -16.072 flat angles C4'-P-C4' energy: -16.716 flat angles P-C4'-P energy: -8.213 tors. eta vs tors. theta energy: -15.850 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: 6 ===================================== Write number: 38 Temperature: 1.250000 Total energy: -194.253763 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -194.253763 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -194.321465 (E_RNA) where: Base-Base interactions energy: -122.434 where: short stacking energy: -63.637 Base-Backbone interact. energy: -0.007 local terms energy: -71.880900 where: bonds (distance) C4'-P energy: -10.931 bonds (distance) P-C4' energy: -17.960 flat angles C4'-P-C4' energy: -17.677 flat angles P-C4'-P energy: -6.752 tors. eta vs tors. theta energy: -18.561 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: 38 Temperature: 1.300000 Total energy: -174.516164 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -174.516164 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -174.686968 (E_RNA) where: Base-Base interactions energy: -109.115 where: short stacking energy: -46.908 Base-Backbone interact. energy: -1.080 local terms energy: -64.492025 where: bonds (distance) C4'-P energy: -15.870 bonds (distance) P-C4' energy: -15.283 flat angles C4'-P-C4' energy: -11.146 flat angles P-C4'-P energy: -12.098 tors. eta vs tors. theta energy: -10.096 Dist. restrs. and SS energy: 0.171 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 38 Temperature: 1.350000 Total energy: -169.965804 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -169.965804 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -169.965804 (E_RNA) where: Base-Base interactions energy: -112.997 where: short stacking energy: -45.074 Base-Backbone interact. energy: -0.205 local terms energy: -56.763112 where: bonds (distance) C4'-P energy: -11.590 bonds (distance) P-C4' energy: -13.247 flat angles C4'-P-C4' energy: -13.380 flat angles P-C4'-P energy: -8.784 tors. eta vs tors. theta energy: -9.762 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 39 Temperature: 0.900000 Total energy: -246.265972 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -246.265972 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -246.354080 (E_RNA) where: Base-Base interactions energy: -161.424 where: short stacking energy: -70.961 Base-Backbone interact. energy: -0.037 local terms energy: -84.893128 where: bonds (distance) C4'-P energy: -14.064 bonds (distance) P-C4' energy: -17.184 flat angles C4'-P-C4' energy: -17.878 flat angles P-C4'-P energy: -13.518 tors. eta vs tors. theta energy: -22.249 Dist. restrs. and SS energy: 0.088 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 39 Temperature: 0.950000 Total energy: -232.501051 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -232.501051 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -232.566849 (E_RNA) where: Base-Base interactions energy: -153.174 where: short stacking energy: -75.868 Base-Backbone interact. energy: -0.495 local terms energy: -78.897929 where: bonds (distance) C4'-P energy: -12.144 bonds (distance) P-C4' energy: -16.027 flat angles C4'-P-C4' energy: -17.612 flat angles P-C4'-P energy: -13.405 tors. eta vs tors. theta energy: -19.711 Dist. restrs. and SS energy: 0.066 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 39 Temperature: 1.000000 Total energy: -206.912915 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -206.912915 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -207.016272 (E_RNA) where: Base-Base interactions energy: -135.649 where: short stacking energy: -61.442 Base-Backbone interact. energy: -0.168 local terms energy: -71.200096 where: bonds (distance) C4'-P energy: -8.820 bonds (distance) P-C4' energy: -17.231 flat angles C4'-P-C4' energy: -14.711 flat angles P-C4'-P energy: -10.394 tors. eta vs tors. theta energy: -20.045 Dist. restrs. and SS energy: 0.103 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 39 Temperature: 1.050000 Total energy: -234.655366 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -234.655366 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -234.853801 (E_RNA) where: Base-Base interactions energy: -155.723 where: short stacking energy: -60.658 Base-Backbone interact. energy: -0.115 local terms energy: -79.015783 where: bonds (distance) C4'-P energy: -14.146 bonds (distance) P-C4' energy: -15.456 flat angles C4'-P-C4' energy: -16.174 flat angles P-C4'-P energy: -11.647 tors. eta vs tors. theta energy: -21.593 Dist. restrs. and SS energy: 0.198 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 39 Temperature: 1.100000 Total energy: -215.452403 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -215.452403 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -215.493818 (E_RNA) where: Base-Base interactions energy: -141.551 where: short stacking energy: -62.893 Base-Backbone interact. energy: -0.473 local terms energy: -73.470184 where: bonds (distance) C4'-P energy: -12.574 bonds (distance) P-C4' energy: -15.248 flat angles C4'-P-C4' energy: -18.980 flat angles P-C4'-P energy: -9.572 tors. eta vs tors. theta energy: -17.096 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: 6, replica: 5 ===================================== Write number: 39 Temperature: 1.150000 Total energy: -211.361361 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -211.361361 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -211.445863 (E_RNA) where: Base-Base interactions energy: -146.234 where: short stacking energy: -58.728 Base-Backbone interact. energy: -0.130 local terms energy: -65.081658 where: bonds (distance) C4'-P energy: -13.472 bonds (distance) P-C4' energy: -12.987 flat angles C4'-P-C4' energy: -14.962 flat angles P-C4'-P energy: -9.229 tors. eta vs tors. theta energy: -14.431 Dist. restrs. and SS energy: 0.085 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 39 Temperature: 1.200000 Total energy: -198.611706 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -198.611706 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -198.936891 (E_RNA) where: Base-Base interactions energy: -120.421 where: short stacking energy: -70.197 Base-Backbone interact. energy: -0.450 local terms energy: -78.066554 where: bonds (distance) C4'-P energy: -14.139 bonds (distance) P-C4' energy: -15.518 flat angles C4'-P-C4' energy: -13.984 flat angles P-C4'-P energy: -11.658 tors. eta vs tors. theta energy: -22.768 Dist. restrs. and SS energy: 0.325 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 39 Temperature: 1.250000 Total energy: -179.042976 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -179.042976 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -179.078349 (E_RNA) where: Base-Base interactions energy: -105.855 where: short stacking energy: -44.571 Base-Backbone interact. energy: -0.274 local terms energy: -72.949932 where: bonds (distance) C4'-P energy: -15.580 bonds (distance) P-C4' energy: -16.923 flat angles C4'-P-C4' energy: -15.388 flat angles P-C4'-P energy: -12.498 tors. eta vs tors. theta energy: -12.561 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: 39 Temperature: 1.300000 Total energy: -157.863835 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -157.863835 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -158.143737 (E_RNA) where: Base-Base interactions energy: -104.975 where: short stacking energy: -44.035 Base-Backbone interact. energy: 0.329 local terms energy: -53.497767 where: bonds (distance) C4'-P energy: -14.043 bonds (distance) P-C4' energy: -16.623 flat angles C4'-P-C4' energy: -7.634 flat angles P-C4'-P energy: -7.820 tors. eta vs tors. theta energy: -7.378 Dist. restrs. and SS energy: 0.280 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 39 Temperature: 1.350000 Total energy: -156.585338 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -156.585338 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -157.031946 (E_RNA) where: Base-Base interactions energy: -94.058 where: short stacking energy: -42.677 Base-Backbone interact. energy: -0.256 local terms energy: -62.717367 where: bonds (distance) C4'-P energy: -15.135 bonds (distance) P-C4' energy: -16.318 flat angles C4'-P-C4' energy: -13.693 flat angles P-C4'-P energy: -8.687 tors. eta vs tors. theta energy: -8.883 Dist. restrs. and SS energy: 0.447 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 40 Temperature: 0.900000 Total energy: -238.773669 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -238.773669 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -238.773669 (E_RNA) where: Base-Base interactions energy: -161.691 where: short stacking energy: -71.305 Base-Backbone interact. energy: -0.001 local terms energy: -77.081917 where: bonds (distance) C4'-P energy: -13.589 bonds (distance) P-C4' energy: -15.564 flat angles C4'-P-C4' energy: -16.891 flat angles P-C4'-P energy: -8.378 tors. eta vs tors. theta energy: -22.660 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: 2, replica: 3 ===================================== Write number: 40 Temperature: 0.950000 Total energy: -234.863194 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -234.863194 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -234.870068 (E_RNA) where: Base-Base interactions energy: -146.646 where: short stacking energy: -77.876 Base-Backbone interact. energy: -0.376 local terms energy: -87.847217 where: bonds (distance) C4'-P energy: -17.972 bonds (distance) P-C4' energy: -15.018 flat angles C4'-P-C4' energy: -17.187 flat angles P-C4'-P energy: -12.125 tors. eta vs tors. theta energy: -25.545 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: 3, replica: 2 ===================================== Write number: 40 Temperature: 1.000000 Total energy: -236.310212 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -236.310212 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -236.667716 (E_RNA) where: Base-Base interactions energy: -162.830 where: short stacking energy: -72.893 Base-Backbone interact. energy: -0.717 local terms energy: -73.120743 where: bonds (distance) C4'-P energy: -11.497 bonds (distance) P-C4' energy: -12.213 flat angles C4'-P-C4' energy: -14.582 flat angles P-C4'-P energy: -12.201 tors. eta vs tors. theta energy: -22.628 Dist. restrs. and SS energy: 0.358 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 40 Temperature: 1.050000 Total energy: -209.300552 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -209.300552 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -209.300552 (E_RNA) where: Base-Base interactions energy: -132.447 where: short stacking energy: -62.931 Base-Backbone interact. energy: -0.247 local terms energy: -76.606923 where: bonds (distance) C4'-P energy: -12.665 bonds (distance) P-C4' energy: -18.803 flat angles C4'-P-C4' energy: -12.064 flat angles P-C4'-P energy: -10.916 tors. eta vs tors. theta energy: -22.160 Dist. restrs. and SS energy: 0.000 (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: 40 Temperature: 1.100000 Total energy: -210.399248 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -210.399248 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -210.399248 (E_RNA) where: Base-Base interactions energy: -137.336 where: short stacking energy: -67.635 Base-Backbone interact. energy: -1.130 local terms energy: -71.933107 where: bonds (distance) C4'-P energy: -10.874 bonds (distance) P-C4' energy: -15.715 flat angles C4'-P-C4' energy: -17.526 flat angles P-C4'-P energy: -6.833 tors. eta vs tors. theta energy: -20.984 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: 6, replica: 9 ===================================== Write number: 40 Temperature: 1.150000 Total energy: -224.326149 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -224.326149 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -224.697903 (E_RNA) where: Base-Base interactions energy: -149.726 where: short stacking energy: -64.127 Base-Backbone interact. energy: -0.030 local terms energy: -74.942125 where: bonds (distance) C4'-P energy: -16.991 bonds (distance) P-C4' energy: -14.207 flat angles C4'-P-C4' energy: -15.447 flat angles P-C4'-P energy: -7.659 tors. eta vs tors. theta energy: -20.637 Dist. restrs. and SS energy: 0.372 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 40 Temperature: 1.200000 Total energy: -166.043766 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -166.043766 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -166.150942 (E_RNA) where: Base-Base interactions energy: -97.524 where: short stacking energy: -45.679 Base-Backbone interact. energy: -0.144 local terms energy: -68.482763 where: bonds (distance) C4'-P energy: -17.297 bonds (distance) P-C4' energy: -16.248 flat angles C4'-P-C4' energy: -17.791 flat angles P-C4'-P energy: -10.183 tors. eta vs tors. theta energy: -6.964 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: 8, replica: 1 ===================================== Write number: 40 Temperature: 1.250000 Total energy: -176.176913 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -176.176913 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -176.351398 (E_RNA) where: Base-Base interactions energy: -113.757 where: short stacking energy: -46.141 Base-Backbone interact. energy: -0.247 local terms energy: -62.347117 where: bonds (distance) C4'-P energy: -14.661 bonds (distance) P-C4' energy: -14.948 flat angles C4'-P-C4' energy: -15.933 flat angles P-C4'-P energy: -8.074 tors. eta vs tors. theta energy: -8.732 Dist. restrs. and SS energy: 0.174 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 40 Temperature: 1.300000 Total energy: -169.542825 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -169.542825 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -169.549853 (E_RNA) where: Base-Base interactions energy: -106.385 where: short stacking energy: -49.679 Base-Backbone interact. energy: -0.105 local terms energy: -63.059769 where: bonds (distance) C4'-P energy: -12.636 bonds (distance) P-C4' energy: -13.325 flat angles C4'-P-C4' energy: -15.128 flat angles P-C4'-P energy: -6.738 tors. eta vs tors. theta energy: -15.233 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: 4 ===================================== Write number: 40 Temperature: 1.350000 Total energy: -156.457935 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -156.457935 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -156.518190 (E_RNA) where: Base-Base interactions energy: -95.662 where: short stacking energy: -43.001 Base-Backbone interact. energy: -0.123 local terms energy: -60.733767 where: bonds (distance) C4'-P energy: -11.129 bonds (distance) P-C4' energy: -15.892 flat angles C4'-P-C4' energy: -15.009 flat angles P-C4'-P energy: -10.821 tors. eta vs tors. theta energy: -7.883 Dist. restrs. and SS energy: 0.060 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 41 Temperature: 0.900000 Total energy: -244.235834 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -244.235834 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -244.615491 (E_RNA) where: Base-Base interactions energy: -164.279 where: short stacking energy: -75.983 Base-Backbone interact. energy: -0.633 local terms energy: -79.703979 where: bonds (distance) C4'-P energy: -16.073 bonds (distance) P-C4' energy: -16.927 flat angles C4'-P-C4' energy: -11.269 flat angles P-C4'-P energy: -13.179 tors. eta vs tors. theta energy: -22.256 Dist. restrs. and SS energy: 0.380 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 41 Temperature: 0.950000 Total energy: -229.800746 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -229.800746 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -230.174408 (E_RNA) where: Base-Base interactions energy: -158.019 where: short stacking energy: -62.868 Base-Backbone interact. energy: -0.791 local terms energy: -71.364222 where: bonds (distance) C4'-P energy: -15.595 bonds (distance) P-C4' energy: -14.529 flat angles C4'-P-C4' energy: -15.069 flat angles P-C4'-P energy: -10.543 tors. eta vs tors. theta energy: -15.629 Dist. restrs. and SS energy: 0.374 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 41 Temperature: 1.000000 Total energy: -230.717833 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -230.717833 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -231.414547 (E_RNA) where: Base-Base interactions energy: -150.637 where: short stacking energy: -66.708 Base-Backbone interact. energy: -0.252 local terms energy: -80.525695 where: bonds (distance) C4'-P energy: -15.311 bonds (distance) P-C4' energy: -15.723 flat angles C4'-P-C4' energy: -17.725 flat angles P-C4'-P energy: -13.307 tors. eta vs tors. theta energy: -18.459 Dist. restrs. and SS energy: 0.697 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 41 Temperature: 1.050000 Total energy: -210.662204 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -210.662204 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -210.902234 (E_RNA) where: Base-Base interactions energy: -138.282 where: short stacking energy: -62.710 Base-Backbone interact. energy: -0.197 local terms energy: -72.423346 where: bonds (distance) C4'-P energy: -10.956 bonds (distance) P-C4' energy: -16.057 flat angles C4'-P-C4' energy: -14.997 flat angles P-C4'-P energy: -10.776 tors. eta vs tors. theta energy: -19.639 Dist. restrs. and SS energy: 0.240 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 41 Temperature: 1.100000 Total energy: -210.563833 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -210.563833 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -211.024666 (E_RNA) where: Base-Base interactions energy: -133.247 where: short stacking energy: -60.643 Base-Backbone interact. energy: -0.347 local terms energy: -77.430875 where: bonds (distance) C4'-P energy: -15.485 bonds (distance) P-C4' energy: -16.498 flat angles C4'-P-C4' energy: -14.762 flat angles P-C4'-P energy: -10.876 tors. eta vs tors. theta energy: -19.810 Dist. restrs. and SS energy: 0.461 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 41 Temperature: 1.150000 Total energy: -192.651420 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -192.651420 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -192.735738 (E_RNA) where: Base-Base interactions energy: -128.519 where: short stacking energy: -61.845 Base-Backbone interact. energy: -0.003 local terms energy: -64.214612 where: bonds (distance) C4'-P energy: -10.990 bonds (distance) P-C4' energy: -12.540 flat angles C4'-P-C4' energy: -15.000 flat angles P-C4'-P energy: -8.854 tors. eta vs tors. theta energy: -16.830 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: 7 ===================================== Write number: 41 Temperature: 1.200000 Total energy: -201.620720 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -201.620720 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -201.620720 (E_RNA) where: Base-Base interactions energy: -124.424 where: short stacking energy: -62.739 Base-Backbone interact. energy: -3.556 local terms energy: -73.639918 where: bonds (distance) C4'-P energy: -12.446 bonds (distance) P-C4' energy: -16.684 flat angles C4'-P-C4' energy: -17.184 flat angles P-C4'-P energy: -11.003 tors. eta vs tors. theta energy: -16.322 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: 8, replica: 6 ===================================== Write number: 41 Temperature: 1.250000 Total energy: -167.790635 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -167.790635 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -167.845142 (E_RNA) where: Base-Base interactions energy: -113.116 where: short stacking energy: -46.310 Base-Backbone interact. energy: -0.284 local terms energy: -54.445219 where: bonds (distance) C4'-P energy: -12.152 bonds (distance) P-C4' energy: -12.412 flat angles C4'-P-C4' energy: -11.817 flat angles P-C4'-P energy: -7.327 tors. eta vs tors. theta energy: -10.737 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: 9, replica: 1 ===================================== Write number: 41 Temperature: 1.300000 Total energy: -153.904969 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -153.904969 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -153.919841 (E_RNA) where: Base-Base interactions energy: -106.680 where: short stacking energy: -47.986 Base-Backbone interact. energy: 1.892 local terms energy: -49.131606 where: bonds (distance) C4'-P energy: -17.373 bonds (distance) P-C4' energy: -13.231 flat angles C4'-P-C4' energy: -5.402 flat angles P-C4'-P energy: -6.446 tors. eta vs tors. theta energy: -6.680 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: 10, replica: 4 ===================================== Write number: 41 Temperature: 1.350000 Total energy: -147.991378 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -147.991378 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -147.991378 (E_RNA) where: Base-Base interactions energy: -84.900 where: short stacking energy: -29.045 Base-Backbone interact. energy: -0.163 local terms energy: -62.927580 where: bonds (distance) C4'-P energy: -14.669 bonds (distance) P-C4' energy: -16.138 flat angles C4'-P-C4' energy: -14.111 flat angles P-C4'-P energy: -11.028 tors. eta vs tors. theta energy: -6.982 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 42 Temperature: 0.900000 Total energy: -249.917380 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -249.917380 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -250.225049 (E_RNA) where: Base-Base interactions energy: -165.944 where: short stacking energy: -77.196 Base-Backbone interact. energy: -0.230 local terms energy: -84.051087 where: bonds (distance) C4'-P energy: -14.073 bonds (distance) P-C4' energy: -15.839 flat angles C4'-P-C4' energy: -19.091 flat angles P-C4'-P energy: -11.235 tors. eta vs tors. theta energy: -23.814 Dist. restrs. and SS energy: 0.308 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 42 Temperature: 0.950000 Total energy: -219.755947 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -219.755947 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -219.774455 (E_RNA) where: Base-Base interactions energy: -137.812 where: short stacking energy: -68.421 Base-Backbone interact. energy: -1.903 local terms energy: -80.059684 where: bonds (distance) C4'-P energy: -12.359 bonds (distance) P-C4' energy: -15.624 flat angles C4'-P-C4' energy: -15.885 flat angles P-C4'-P energy: -13.697 tors. eta vs tors. theta energy: -22.495 Dist. restrs. and SS energy: 0.019 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 42 Temperature: 1.000000 Total energy: -224.166128 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -224.166128 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -224.166128 (E_RNA) where: Base-Base interactions energy: -151.264 where: short stacking energy: -62.732 Base-Backbone interact. energy: -0.281 local terms energy: -72.621206 where: bonds (distance) C4'-P energy: -11.770 bonds (distance) P-C4' energy: -17.882 flat angles C4'-P-C4' energy: -15.607 flat angles P-C4'-P energy: -6.540 tors. eta vs tors. theta energy: -20.822 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: 4, replica: 3 ===================================== Write number: 42 Temperature: 1.050000 Total energy: -219.652762 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -219.652762 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -219.817255 (E_RNA) where: Base-Base interactions energy: -145.834 where: short stacking energy: -61.953 Base-Backbone interact. energy: -0.105 local terms energy: -73.878742 where: bonds (distance) C4'-P energy: -12.979 bonds (distance) P-C4' energy: -18.669 flat angles C4'-P-C4' energy: -14.859 flat angles P-C4'-P energy: -9.585 tors. eta vs tors. theta energy: -17.788 Dist. restrs. and SS energy: 0.164 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 42 Temperature: 1.100000 Total energy: -206.353490 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -206.353490 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -206.396700 (E_RNA) where: Base-Base interactions energy: -141.929 where: short stacking energy: -61.324 Base-Backbone interact. energy: -0.185 local terms energy: -64.282949 where: bonds (distance) C4'-P energy: -13.576 bonds (distance) P-C4' energy: -11.701 flat angles C4'-P-C4' energy: -12.274 flat angles P-C4'-P energy: -8.199 tors. eta vs tors. theta energy: -18.532 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: 8 ===================================== Write number: 42 Temperature: 1.150000 Total energy: -189.882847 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -189.882847 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -190.108727 (E_RNA) where: Base-Base interactions energy: -121.408 where: short stacking energy: -60.270 Base-Backbone interact. energy: -0.007 local terms energy: -68.693333 where: bonds (distance) C4'-P energy: -7.514 bonds (distance) P-C4' energy: -12.781 flat angles C4'-P-C4' energy: -15.095 flat angles P-C4'-P energy: -14.594 tors. eta vs tors. theta energy: -18.708 Dist. restrs. and SS energy: 0.226 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 42 Temperature: 1.200000 Total energy: -190.228582 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -190.228582 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -190.599600 (E_RNA) where: Base-Base interactions energy: -123.871 where: short stacking energy: -66.336 Base-Backbone interact. energy: -0.129 local terms energy: -66.599626 where: bonds (distance) C4'-P energy: -10.210 bonds (distance) P-C4' energy: -17.732 flat angles C4'-P-C4' energy: -13.467 flat angles P-C4'-P energy: -6.121 tors. eta vs tors. theta energy: -19.071 Dist. restrs. and SS energy: 0.371 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 42 Temperature: 1.250000 Total energy: -163.093522 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -163.093522 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -163.174621 (E_RNA) where: Base-Base interactions energy: -99.053 where: short stacking energy: -54.036 Base-Backbone interact. energy: 0.092 local terms energy: -64.213653 where: bonds (distance) C4'-P energy: -11.542 bonds (distance) P-C4' energy: -10.567 flat angles C4'-P-C4' energy: -15.594 flat angles P-C4'-P energy: -9.657 tors. eta vs tors. theta energy: -16.853 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: 4 ===================================== Write number: 42 Temperature: 1.300000 Total energy: -149.845642 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -149.845642 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -149.851335 (E_RNA) where: Base-Base interactions energy: -92.713 where: short stacking energy: -42.232 Base-Backbone interact. energy: -0.172 local terms energy: -56.965506 where: bonds (distance) C4'-P energy: -6.961 bonds (distance) P-C4' energy: -16.089 flat angles C4'-P-C4' energy: -15.857 flat angles P-C4'-P energy: -12.660 tors. eta vs tors. theta energy: -5.399 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: 1 ===================================== Write number: 42 Temperature: 1.350000 Total energy: -163.176511 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -163.176511 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -163.326360 (E_RNA) where: Base-Base interactions energy: -106.409 where: short stacking energy: -51.854 Base-Backbone interact. energy: -0.343 local terms energy: -56.574575 where: bonds (distance) C4'-P energy: -8.583 bonds (distance) P-C4' energy: -11.640 flat angles C4'-P-C4' energy: -15.173 flat angles P-C4'-P energy: -6.849 tors. eta vs tors. theta energy: -14.331 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: 10 ===================================== Write number: 43 Temperature: 0.900000 Total energy: -242.482386 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -242.482386 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -242.830304 (E_RNA) where: Base-Base interactions energy: -162.938 where: short stacking energy: -72.008 Base-Backbone interact. energy: -0.016 local terms energy: -79.875576 where: bonds (distance) C4'-P energy: -13.015 bonds (distance) P-C4' energy: -16.868 flat angles C4'-P-C4' energy: -14.452 flat angles P-C4'-P energy: -13.444 tors. eta vs tors. theta energy: -22.096 Dist. restrs. and SS energy: 0.348 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 43 Temperature: 0.950000 Total energy: -231.046339 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -231.046339 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -232.924922 (E_RNA) where: Base-Base interactions energy: -159.850 where: short stacking energy: -62.582 Base-Backbone interact. energy: -0.129 local terms energy: -72.946266 where: bonds (distance) C4'-P energy: -15.389 bonds (distance) P-C4' energy: -16.484 flat angles C4'-P-C4' energy: -15.075 flat angles P-C4'-P energy: -7.372 tors. eta vs tors. theta energy: -18.627 Dist. restrs. and SS energy: 1.879 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 43 Temperature: 1.000000 Total energy: -221.965336 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -221.965336 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -222.054510 (E_RNA) where: Base-Base interactions energy: -140.785 where: short stacking energy: -70.306 Base-Backbone interact. energy: -0.302 local terms energy: -80.967709 where: bonds (distance) C4'-P energy: -14.349 bonds (distance) P-C4' energy: -17.061 flat angles C4'-P-C4' energy: -17.296 flat angles P-C4'-P energy: -13.239 tors. eta vs tors. theta energy: -19.023 Dist. restrs. and SS energy: 0.089 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 43 Temperature: 1.050000 Total energy: -222.954227 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -222.954227 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -223.213442 (E_RNA) where: Base-Base interactions energy: -147.095 where: short stacking energy: -66.730 Base-Backbone interact. energy: -0.011 local terms energy: -76.107943 where: bonds (distance) C4'-P energy: -14.247 bonds (distance) P-C4' energy: -15.544 flat angles C4'-P-C4' energy: -12.622 flat angles P-C4'-P energy: -14.343 tors. eta vs tors. theta energy: -19.352 Dist. restrs. and SS energy: 0.259 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 43 Temperature: 1.100000 Total energy: -201.603983 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -201.603983 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -201.603983 (E_RNA) where: Base-Base interactions energy: -126.904 where: short stacking energy: -61.343 Base-Backbone interact. energy: -0.003 local terms energy: -74.696373 where: bonds (distance) C4'-P energy: -12.727 bonds (distance) P-C4' energy: -14.540 flat angles C4'-P-C4' energy: -16.390 flat angles P-C4'-P energy: -12.166 tors. eta vs tors. theta energy: -18.873 Dist. restrs. and SS energy: 0.000 (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: 43 Temperature: 1.150000 Total energy: -190.432647 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -190.432647 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -190.543741 (E_RNA) where: Base-Base interactions energy: -125.601 where: short stacking energy: -57.000 Base-Backbone interact. energy: -0.425 local terms energy: -64.517546 where: bonds (distance) C4'-P energy: -12.011 bonds (distance) P-C4' energy: -15.388 flat angles C4'-P-C4' energy: -12.633 flat angles P-C4'-P energy: -12.074 tors. eta vs tors. theta energy: -12.412 Dist. restrs. and SS energy: 0.111 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 43 Temperature: 1.200000 Total energy: -168.401922 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -168.401922 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -168.407868 (E_RNA) where: Base-Base interactions energy: -107.689 where: short stacking energy: -54.847 Base-Backbone interact. energy: -0.092 local terms energy: -60.626565 where: bonds (distance) C4'-P energy: -16.656 bonds (distance) P-C4' energy: -9.670 flat angles C4'-P-C4' energy: -16.181 flat angles P-C4'-P energy: -9.107 tors. eta vs tors. theta energy: -9.012 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: 8, replica: 4 ===================================== Write number: 43 Temperature: 1.250000 Total energy: -161.619388 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -161.619388 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -161.646621 (E_RNA) where: Base-Base interactions energy: -96.771 where: short stacking energy: -49.340 Base-Backbone interact. energy: -0.150 local terms energy: -64.725785 where: bonds (distance) C4'-P energy: -14.901 bonds (distance) P-C4' energy: -10.892 flat angles C4'-P-C4' energy: -14.173 flat angles P-C4'-P energy: -14.438 tors. eta vs tors. theta energy: -10.323 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: 9, replica: 6 ===================================== Write number: 43 Temperature: 1.300000 Total energy: -157.586542 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -157.586542 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -157.676489 (E_RNA) where: Base-Base interactions energy: -94.276 where: short stacking energy: -49.233 Base-Backbone interact. energy: -0.249 local terms energy: -63.151749 where: bonds (distance) C4'-P energy: -15.980 bonds (distance) P-C4' energy: -12.834 flat angles C4'-P-C4' energy: -14.521 flat angles P-C4'-P energy: -7.120 tors. eta vs tors. theta energy: -12.697 Dist. restrs. and SS energy: 0.090 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 43 Temperature: 1.350000 Total energy: -158.462649 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -158.462649 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -158.578178 (E_RNA) where: Base-Base interactions energy: -93.795 where: short stacking energy: -48.951 Base-Backbone interact. energy: 0.011 local terms energy: -64.793700 where: bonds (distance) C4'-P energy: -13.294 bonds (distance) P-C4' energy: -12.978 flat angles C4'-P-C4' energy: -14.850 flat angles P-C4'-P energy: -8.323 tors. eta vs tors. theta energy: -15.347 Dist. restrs. and SS energy: 0.116 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 44 Temperature: 0.900000 Total energy: -243.650114 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -243.650114 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -244.046613 (E_RNA) where: Base-Base interactions energy: -163.792 where: short stacking energy: -68.829 Base-Backbone interact. energy: -0.134 local terms energy: -80.121399 where: bonds (distance) C4'-P energy: -16.183 bonds (distance) P-C4' energy: -14.437 flat angles C4'-P-C4' energy: -17.400 flat angles P-C4'-P energy: -9.709 tors. eta vs tors. theta energy: -22.393 Dist. restrs. and SS energy: 0.396 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 44 Temperature: 0.950000 Total energy: -230.724248 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -230.724248 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -230.747312 (E_RNA) where: Base-Base interactions energy: -152.052 where: short stacking energy: -75.883 Base-Backbone interact. energy: -0.703 local terms energy: -77.992304 where: bonds (distance) C4'-P energy: -13.447 bonds (distance) P-C4' energy: -15.843 flat angles C4'-P-C4' energy: -18.140 flat angles P-C4'-P energy: -7.709 tors. eta vs tors. theta energy: -22.853 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: 44 Temperature: 1.000000 Total energy: -235.203447 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -235.203447 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -235.222699 (E_RNA) where: Base-Base interactions energy: -148.233 where: short stacking energy: -71.172 Base-Backbone interact. energy: -0.588 local terms energy: -86.401378 where: bonds (distance) C4'-P energy: -16.796 bonds (distance) P-C4' energy: -16.375 flat angles C4'-P-C4' energy: -18.291 flat angles P-C4'-P energy: -10.823 tors. eta vs tors. theta energy: -24.117 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: 44 Temperature: 1.050000 Total energy: -215.961994 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -215.961994 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -215.961994 (E_RNA) where: Base-Base interactions energy: -139.748 where: short stacking energy: -69.263 Base-Backbone interact. energy: -0.047 local terms energy: -76.167240 where: bonds (distance) C4'-P energy: -11.481 bonds (distance) P-C4' energy: -15.029 flat angles C4'-P-C4' energy: -17.300 flat angles P-C4'-P energy: -13.250 tors. eta vs tors. theta energy: -19.107 Dist. restrs. and SS energy: 0.000 (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: 44 Temperature: 1.100000 Total energy: -215.293553 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -215.293553 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -215.848432 (E_RNA) where: Base-Base interactions energy: -142.860 where: short stacking energy: -63.057 Base-Backbone interact. energy: -0.431 local terms energy: -72.557539 where: bonds (distance) C4'-P energy: -12.486 bonds (distance) P-C4' energy: -15.911 flat angles C4'-P-C4' energy: -11.110 flat angles P-C4'-P energy: -13.733 tors. eta vs tors. theta energy: -19.318 Dist. restrs. and SS energy: 0.555 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 44 Temperature: 1.150000 Total energy: -191.416860 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -191.416860 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -191.450896 (E_RNA) where: Base-Base interactions energy: -128.527 where: short stacking energy: -57.038 Base-Backbone interact. energy: -0.001 local terms energy: -62.923017 where: bonds (distance) C4'-P energy: -10.484 bonds (distance) P-C4' energy: -17.137 flat angles C4'-P-C4' energy: -17.837 flat angles P-C4'-P energy: -2.890 tors. eta vs tors. theta energy: -14.575 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: 44 Temperature: 1.200000 Total energy: -176.860482 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -176.860482 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -176.940833 (E_RNA) where: Base-Base interactions energy: -108.413 where: short stacking energy: -46.568 Base-Backbone interact. energy: -0.005 local terms energy: -68.522964 where: bonds (distance) C4'-P energy: -17.182 bonds (distance) P-C4' energy: -16.442 flat angles C4'-P-C4' energy: -15.595 flat angles P-C4'-P energy: -7.291 tors. eta vs tors. theta energy: -12.013 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: 8, replica: 4 ===================================== Write number: 44 Temperature: 1.250000 Total energy: -154.002223 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -154.002223 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -154.082726 (E_RNA) where: Base-Base interactions energy: -93.049 where: short stacking energy: -44.918 Base-Backbone interact. energy: -0.561 local terms energy: -60.472847 where: bonds (distance) C4'-P energy: -11.655 bonds (distance) P-C4' energy: -18.009 flat angles C4'-P-C4' energy: -14.844 flat angles P-C4'-P energy: -10.653 tors. eta vs tors. theta energy: -5.312 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: 1 ===================================== Write number: 44 Temperature: 1.300000 Total energy: -154.037464 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -154.037464 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -154.078797 (E_RNA) where: Base-Base interactions energy: -97.600 where: short stacking energy: -41.932 Base-Backbone interact. energy: -1.384 local terms energy: -55.094465 where: bonds (distance) C4'-P energy: -13.736 bonds (distance) P-C4' energy: -15.513 flat angles C4'-P-C4' energy: -9.441 flat angles P-C4'-P energy: -5.889 tors. eta vs tors. theta energy: -10.516 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: 10, replica: 6 ===================================== Write number: 44 Temperature: 1.350000 Total energy: -162.131516 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -162.131516 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -162.348203 (E_RNA) where: Base-Base interactions energy: -91.796 where: short stacking energy: -42.594 Base-Backbone interact. energy: -0.788 local terms energy: -69.763621 where: bonds (distance) C4'-P energy: -13.993 bonds (distance) P-C4' energy: -18.757 flat angles C4'-P-C4' energy: -14.798 flat angles P-C4'-P energy: -11.813 tors. eta vs tors. theta energy: -10.403 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: 10 ===================================== Write number: 45 Temperature: 0.900000 Total energy: -238.704618 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -238.704618 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -238.845429 (E_RNA) where: Base-Base interactions energy: -170.353 where: short stacking energy: -69.823 Base-Backbone interact. energy: -0.078 local terms energy: -68.414661 where: bonds (distance) C4'-P energy: -14.092 bonds (distance) P-C4' energy: -13.712 flat angles C4'-P-C4' energy: -14.300 flat angles P-C4'-P energy: -8.250 tors. eta vs tors. theta energy: -18.061 Dist. restrs. and SS energy: 0.141 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 45 Temperature: 0.950000 Total energy: -234.192591 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -234.192591 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -234.208552 (E_RNA) where: Base-Base interactions energy: -153.559 where: short stacking energy: -74.076 Base-Backbone interact. energy: -0.018 local terms energy: -80.631659 where: bonds (distance) C4'-P energy: -17.802 bonds (distance) P-C4' energy: -14.465 flat angles C4'-P-C4' energy: -16.074 flat angles P-C4'-P energy: -13.731 tors. eta vs tors. theta energy: -18.559 Dist. restrs. and SS energy: 0.016 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 45 Temperature: 1.000000 Total energy: -236.428642 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -236.428642 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -236.780985 (E_RNA) where: Base-Base interactions energy: -158.154 where: short stacking energy: -68.678 Base-Backbone interact. energy: 1.223 local terms energy: -79.849448 where: bonds (distance) C4'-P energy: -14.002 bonds (distance) P-C4' energy: -18.566 flat angles C4'-P-C4' energy: -15.003 flat angles P-C4'-P energy: -10.664 tors. eta vs tors. theta energy: -21.615 Dist. restrs. and SS energy: 0.352 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 45 Temperature: 1.050000 Total energy: -228.583059 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -228.583059 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -229.100757 (E_RNA) where: Base-Base interactions energy: -149.194 where: short stacking energy: -68.837 Base-Backbone interact. energy: -0.018 local terms energy: -79.889184 where: bonds (distance) C4'-P energy: -12.786 bonds (distance) P-C4' energy: -18.865 flat angles C4'-P-C4' energy: -15.366 flat angles P-C4'-P energy: -11.848 tors. eta vs tors. theta energy: -21.024 Dist. restrs. and SS energy: 0.518 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 45 Temperature: 1.100000 Total energy: -199.102832 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -199.102832 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -199.259598 (E_RNA) where: Base-Base interactions energy: -120.339 where: short stacking energy: -58.380 Base-Backbone interact. energy: -0.276 local terms energy: -78.644340 where: bonds (distance) C4'-P energy: -16.453 bonds (distance) P-C4' energy: -17.880 flat angles C4'-P-C4' energy: -17.858 flat angles P-C4'-P energy: -9.964 tors. eta vs tors. theta energy: -16.489 Dist. restrs. and SS energy: 0.157 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 45 Temperature: 1.150000 Total energy: -188.381884 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -188.381884 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -188.401754 (E_RNA) where: Base-Base interactions energy: -122.363 where: short stacking energy: -58.003 Base-Backbone interact. energy: -1.656 local terms energy: -64.382652 where: bonds (distance) C4'-P energy: -11.026 bonds (distance) P-C4' energy: -15.223 flat angles C4'-P-C4' energy: -14.244 flat angles P-C4'-P energy: -10.947 tors. eta vs tors. theta energy: -12.943 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: 7, replica: 7 ===================================== Write number: 45 Temperature: 1.200000 Total energy: -199.699766 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -199.699766 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -200.714334 (E_RNA) where: Base-Base interactions energy: -135.907 where: short stacking energy: -56.143 Base-Backbone interact. energy: -0.180 local terms energy: -64.627319 where: bonds (distance) C4'-P energy: -13.281 bonds (distance) P-C4' energy: -13.734 flat angles C4'-P-C4' energy: -14.626 flat angles P-C4'-P energy: -6.519 tors. eta vs tors. theta energy: -16.467 Dist. restrs. and SS energy: 1.015 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 45 Temperature: 1.250000 Total energy: -165.202731 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -165.202731 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -165.832344 (E_RNA) where: Base-Base interactions energy: -106.748 where: short stacking energy: -54.060 Base-Backbone interact. energy: -0.167 local terms energy: -58.918056 where: bonds (distance) C4'-P energy: -10.926 bonds (distance) P-C4' energy: -15.235 flat angles C4'-P-C4' energy: -13.406 flat angles P-C4'-P energy: -6.194 tors. eta vs tors. theta energy: -13.157 Dist. restrs. and SS energy: 0.630 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 45 Temperature: 1.300000 Total energy: -187.065607 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -187.065607 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -187.065607 (E_RNA) where: Base-Base interactions energy: -119.250 where: short stacking energy: -58.987 Base-Backbone interact. energy: 0.014 local terms energy: -67.830024 where: bonds (distance) C4'-P energy: -9.659 bonds (distance) P-C4' energy: -14.045 flat angles C4'-P-C4' energy: -15.999 flat angles P-C4'-P energy: -13.357 tors. eta vs tors. theta energy: -14.770 Dist. restrs. and SS energy: 0.000 (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: 45 Temperature: 1.350000 Total energy: -152.347503 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -152.347503 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -152.465761 (E_RNA) where: Base-Base interactions energy: -105.593 where: short stacking energy: -39.644 Base-Backbone interact. energy: -0.079 local terms energy: -46.792948 where: bonds (distance) C4'-P energy: -9.251 bonds (distance) P-C4' energy: -13.489 flat angles C4'-P-C4' energy: -8.191 flat angles P-C4'-P energy: -10.173 tors. eta vs tors. theta energy: -5.689 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: 10 ===================================== Write number: 46 Temperature: 0.900000 Total energy: -241.405662 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -241.405662 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -241.723423 (E_RNA) where: Base-Base interactions energy: -165.157 where: short stacking energy: -74.073 Base-Backbone interact. energy: -0.718 local terms energy: -75.848021 where: bonds (distance) C4'-P energy: -15.180 bonds (distance) P-C4' energy: -12.725 flat angles C4'-P-C4' energy: -15.772 flat angles P-C4'-P energy: -9.749 tors. eta vs tors. theta energy: -22.423 Dist. restrs. and SS energy: 0.318 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 46 Temperature: 0.950000 Total energy: -235.784428 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -235.784428 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -236.186959 (E_RNA) where: Base-Base interactions energy: -159.059 where: short stacking energy: -62.146 Base-Backbone interact. energy: -0.062 local terms energy: -77.065626 where: bonds (distance) C4'-P energy: -12.255 bonds (distance) P-C4' energy: -12.122 flat angles C4'-P-C4' energy: -18.077 flat angles P-C4'-P energy: -13.246 tors. eta vs tors. theta energy: -21.366 Dist. restrs. and SS energy: 0.403 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 46 Temperature: 1.000000 Total energy: -222.582227 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -222.582227 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -222.940569 (E_RNA) where: Base-Base interactions energy: -150.432 where: short stacking energy: -66.838 Base-Backbone interact. energy: -0.680 local terms energy: -71.828721 where: bonds (distance) C4'-P energy: -16.052 bonds (distance) P-C4' energy: -14.702 flat angles C4'-P-C4' energy: -14.134 flat angles P-C4'-P energy: -9.419 tors. eta vs tors. theta energy: -17.522 Dist. restrs. and SS energy: 0.358 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 46 Temperature: 1.050000 Total energy: -227.661973 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -227.661973 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -227.961084 (E_RNA) where: Base-Base interactions energy: -156.338 where: short stacking energy: -64.921 Base-Backbone interact. energy: -0.332 local terms energy: -71.290481 where: bonds (distance) C4'-P energy: -13.043 bonds (distance) P-C4' energy: -14.807 flat angles C4'-P-C4' energy: -14.880 flat angles P-C4'-P energy: -9.398 tors. eta vs tors. theta energy: -19.163 Dist. restrs. and SS energy: 0.299 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 46 Temperature: 1.100000 Total energy: -184.584206 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -184.584206 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -184.591892 (E_RNA) where: Base-Base interactions energy: -119.274 where: short stacking energy: -57.053 Base-Backbone interact. energy: 0.513 local terms energy: -65.830317 where: bonds (distance) C4'-P energy: -16.965 bonds (distance) P-C4' energy: -12.059 flat angles C4'-P-C4' energy: -16.540 flat angles P-C4'-P energy: -9.799 tors. eta vs tors. theta energy: -10.468 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: 2 ===================================== Write number: 46 Temperature: 1.150000 Total energy: -195.749449 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -195.749449 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -195.801034 (E_RNA) where: Base-Base interactions energy: -126.606 where: short stacking energy: -57.155 Base-Backbone interact. energy: -1.017 local terms energy: -68.178441 where: bonds (distance) C4'-P energy: -14.622 bonds (distance) P-C4' energy: -14.215 flat angles C4'-P-C4' energy: -16.801 flat angles P-C4'-P energy: -9.346 tors. eta vs tors. theta energy: -13.194 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: 7, replica: 4 ===================================== Write number: 46 Temperature: 1.200000 Total energy: -166.035066 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -166.035066 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -166.049344 (E_RNA) where: Base-Base interactions energy: -103.593 where: short stacking energy: -50.232 Base-Backbone interact. energy: -0.353 local terms energy: -62.103528 where: bonds (distance) C4'-P energy: -12.036 bonds (distance) P-C4' energy: -12.769 flat angles C4'-P-C4' energy: -16.293 flat angles P-C4'-P energy: -10.964 tors. eta vs tors. theta energy: -10.042 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: 7 ===================================== Write number: 46 Temperature: 1.250000 Total energy: -178.460786 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -178.460786 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -178.569935 (E_RNA) where: Base-Base interactions energy: -120.411 where: short stacking energy: -49.867 Base-Backbone interact. energy: -0.192 local terms energy: -57.967482 where: bonds (distance) C4'-P energy: -14.665 bonds (distance) P-C4' energy: -6.796 flat angles C4'-P-C4' energy: -16.053 flat angles P-C4'-P energy: -8.917 tors. eta vs tors. theta energy: -11.537 Dist. restrs. and SS energy: 0.109 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 46 Temperature: 1.300000 Total energy: -155.930830 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -155.930830 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -156.425484 (E_RNA) where: Base-Base interactions energy: -93.604 where: short stacking energy: -47.525 Base-Backbone interact. energy: -1.645 local terms energy: -61.175592 where: bonds (distance) C4'-P energy: -13.468 bonds (distance) P-C4' energy: -15.745 flat angles C4'-P-C4' energy: -12.148 flat angles P-C4'-P energy: -5.929 tors. eta vs tors. theta energy: -13.885 Dist. restrs. and SS energy: 0.495 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 46 Temperature: 1.350000 Total energy: -159.092991 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -159.092991 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -159.233629 (E_RNA) where: Base-Base interactions energy: -101.989 where: short stacking energy: -47.515 Base-Backbone interact. energy: -0.515 local terms energy: -56.729097 where: bonds (distance) C4'-P energy: -16.867 bonds (distance) P-C4' energy: -13.983 flat angles C4'-P-C4' energy: -7.349 flat angles P-C4'-P energy: -9.983 tors. eta vs tors. theta energy: -8.548 Dist. restrs. and SS energy: 0.141 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 47 Temperature: 0.900000 Total energy: -247.205987 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -247.205987 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -247.674838 (E_RNA) where: Base-Base interactions energy: -162.781 where: short stacking energy: -75.485 Base-Backbone interact. energy: -0.000 local terms energy: -84.894149 where: bonds (distance) C4'-P energy: -15.766 bonds (distance) P-C4' energy: -15.632 flat angles C4'-P-C4' energy: -18.886 flat angles P-C4'-P energy: -11.483 tors. eta vs tors. theta energy: -23.127 Dist. restrs. and SS energy: 0.469 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 47 Temperature: 0.950000 Total energy: -242.189599 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -242.189599 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -242.423664 (E_RNA) where: Base-Base interactions energy: -164.630 where: short stacking energy: -73.294 Base-Backbone interact. energy: -0.138 local terms energy: -77.656111 where: bonds (distance) C4'-P energy: -14.619 bonds (distance) P-C4' energy: -17.166 flat angles C4'-P-C4' energy: -15.056 flat angles P-C4'-P energy: -9.172 tors. eta vs tors. theta energy: -21.644 Dist. restrs. and SS energy: 0.234 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 47 Temperature: 1.000000 Total energy: -245.839997 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -245.839997 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -246.316609 (E_RNA) where: Base-Base interactions energy: -159.232 where: short stacking energy: -68.427 Base-Backbone interact. energy: -0.132 local terms energy: -86.951806 where: bonds (distance) C4'-P energy: -17.026 bonds (distance) P-C4' energy: -18.795 flat angles C4'-P-C4' energy: -15.905 flat angles P-C4'-P energy: -13.951 tors. eta vs tors. theta energy: -21.275 Dist. restrs. and SS energy: 0.477 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 47 Temperature: 1.050000 Total energy: -202.035955 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -202.035955 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -202.075196 (E_RNA) where: Base-Base interactions energy: -128.427 where: short stacking energy: -63.913 Base-Backbone interact. energy: -0.378 local terms energy: -73.270106 where: bonds (distance) C4'-P energy: -15.985 bonds (distance) P-C4' energy: -16.215 flat angles C4'-P-C4' energy: -17.158 flat angles P-C4'-P energy: -10.585 tors. eta vs tors. theta energy: -13.328 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: 3 ===================================== Write number: 47 Temperature: 1.100000 Total energy: -201.759302 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -201.759302 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -201.802716 (E_RNA) where: Base-Base interactions energy: -129.181 where: short stacking energy: -61.553 Base-Backbone interact. energy: -0.071 local terms energy: -72.550822 where: bonds (distance) C4'-P energy: -13.069 bonds (distance) P-C4' energy: -12.917 flat angles C4'-P-C4' energy: -16.441 flat angles P-C4'-P energy: -12.508 tors. eta vs tors. theta energy: -17.616 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: 2 ===================================== Write number: 47 Temperature: 1.150000 Total energy: -190.675806 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -190.675806 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -190.712849 (E_RNA) where: Base-Base interactions energy: -123.671 where: short stacking energy: -61.433 Base-Backbone interact. energy: -0.038 local terms energy: -67.003902 where: bonds (distance) C4'-P energy: -9.804 bonds (distance) P-C4' energy: -10.255 flat angles C4'-P-C4' energy: -13.770 flat angles P-C4'-P energy: -11.764 tors. eta vs tors. theta energy: -21.411 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: 4 ===================================== Write number: 47 Temperature: 1.200000 Total energy: -175.548752 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -175.548752 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -175.910721 (E_RNA) where: Base-Base interactions energy: -113.921 where: short stacking energy: -50.127 Base-Backbone interact. energy: -0.835 local terms energy: -61.155069 where: bonds (distance) C4'-P energy: -12.566 bonds (distance) P-C4' energy: -12.260 flat angles C4'-P-C4' energy: -16.254 flat angles P-C4'-P energy: -9.971 tors. eta vs tors. theta energy: -10.104 Dist. restrs. and SS energy: 0.362 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 47 Temperature: 1.250000 Total energy: -166.199505 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -166.199505 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -166.435562 (E_RNA) where: Base-Base interactions energy: -111.173 where: short stacking energy: -46.396 Base-Backbone interact. energy: -0.303 local terms energy: -54.959334 where: bonds (distance) C4'-P energy: -5.945 bonds (distance) P-C4' energy: -12.586 flat angles C4'-P-C4' energy: -14.272 flat angles P-C4'-P energy: -8.318 tors. eta vs tors. theta energy: -13.838 Dist. restrs. and SS energy: 0.236 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 47 Temperature: 1.300000 Total energy: -187.618975 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -187.618975 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -187.662058 (E_RNA) where: Base-Base interactions energy: -119.707 where: short stacking energy: -60.602 Base-Backbone interact. energy: -0.101 local terms energy: -67.853873 where: bonds (distance) C4'-P energy: -10.933 bonds (distance) P-C4' energy: -10.705 flat angles C4'-P-C4' energy: -17.693 flat angles P-C4'-P energy: -10.301 tors. eta vs tors. theta energy: -18.223 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: 6 ===================================== Write number: 47 Temperature: 1.350000 Total energy: -158.483050 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -158.483050 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -158.820040 (E_RNA) where: Base-Base interactions energy: -101.959 where: short stacking energy: -38.143 Base-Backbone interact. energy: -0.106 local terms energy: -56.754204 where: bonds (distance) C4'-P energy: -14.659 bonds (distance) P-C4' energy: -15.282 flat angles C4'-P-C4' energy: -13.244 flat angles P-C4'-P energy: -6.631 tors. eta vs tors. theta energy: -6.939 Dist. restrs. and SS energy: 0.337 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 48 Temperature: 0.900000 Total energy: -247.887571 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -247.887571 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -247.991192 (E_RNA) where: Base-Base interactions energy: -164.058 where: short stacking energy: -67.862 Base-Backbone interact. energy: -0.057 local terms energy: -83.875725 where: bonds (distance) C4'-P energy: -15.964 bonds (distance) P-C4' energy: -15.554 flat angles C4'-P-C4' energy: -18.675 flat angles P-C4'-P energy: -13.983 tors. eta vs tors. theta energy: -19.700 Dist. restrs. and SS energy: 0.104 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 48 Temperature: 0.950000 Total energy: -240.068562 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -240.068562 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -240.244129 (E_RNA) where: Base-Base interactions energy: -167.353 where: short stacking energy: -74.031 Base-Backbone interact. energy: -0.009 local terms energy: -72.882058 where: bonds (distance) C4'-P energy: -13.253 bonds (distance) P-C4' energy: -12.418 flat angles C4'-P-C4' energy: -16.481 flat angles P-C4'-P energy: -10.638 tors. eta vs tors. theta energy: -20.092 Dist. restrs. and SS energy: 0.176 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 48 Temperature: 1.000000 Total energy: -234.006286 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -234.006286 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -234.537603 (E_RNA) where: Base-Base interactions energy: -156.022 where: short stacking energy: -63.742 Base-Backbone interact. energy: -0.645 local terms energy: -77.870776 where: bonds (distance) C4'-P energy: -13.981 bonds (distance) P-C4' energy: -16.663 flat angles C4'-P-C4' energy: -14.860 flat angles P-C4'-P energy: -12.510 tors. eta vs tors. theta energy: -19.856 Dist. restrs. and SS energy: 0.531 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 48 Temperature: 1.050000 Total energy: -196.976523 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -196.976523 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -197.073077 (E_RNA) where: Base-Base interactions energy: -126.163 where: short stacking energy: -56.440 Base-Backbone interact. energy: -0.157 local terms energy: -70.752313 where: bonds (distance) C4'-P energy: -13.365 bonds (distance) P-C4' energy: -18.020 flat angles C4'-P-C4' energy: -15.549 flat angles P-C4'-P energy: -12.338 tors. eta vs tors. theta energy: -11.481 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: 5, replica: 3 ===================================== Write number: 48 Temperature: 1.100000 Total energy: -218.672185 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -218.672185 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -218.732467 (E_RNA) where: Base-Base interactions energy: -148.492 where: short stacking energy: -59.538 Base-Backbone interact. energy: -0.700 local terms energy: -69.541012 where: bonds (distance) C4'-P energy: -10.685 bonds (distance) P-C4' energy: -16.503 flat angles C4'-P-C4' energy: -13.196 flat angles P-C4'-P energy: -11.910 tors. eta vs tors. theta energy: -17.247 Dist. restrs. and SS energy: 0.060 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 48 Temperature: 1.150000 Total energy: -204.250992 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -204.250992 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -204.370982 (E_RNA) where: Base-Base interactions energy: -129.846 where: short stacking energy: -65.390 Base-Backbone interact. energy: -0.072 local terms energy: -74.453322 where: bonds (distance) C4'-P energy: -16.868 bonds (distance) P-C4' energy: -12.810 flat angles C4'-P-C4' energy: -16.574 flat angles P-C4'-P energy: -9.607 tors. eta vs tors. theta energy: -18.595 Dist. restrs. and SS energy: 0.120 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 48 Temperature: 1.200000 Total energy: -178.958320 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -178.958320 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -178.969881 (E_RNA) where: Base-Base interactions energy: -111.256 where: short stacking energy: -56.913 Base-Backbone interact. energy: -0.398 local terms energy: -67.315840 where: bonds (distance) C4'-P energy: -14.498 bonds (distance) P-C4' energy: -17.512 flat angles C4'-P-C4' energy: -14.747 flat angles P-C4'-P energy: -6.323 tors. eta vs tors. theta energy: -14.237 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: 8, replica: 4 ===================================== Write number: 48 Temperature: 1.250000 Total energy: -167.033641 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -167.033641 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -167.116284 (E_RNA) where: Base-Base interactions energy: -101.833 where: short stacking energy: -44.282 Base-Backbone interact. energy: -0.267 local terms energy: -65.016415 where: bonds (distance) C4'-P energy: -13.987 bonds (distance) P-C4' energy: -16.788 flat angles C4'-P-C4' energy: -16.138 flat angles P-C4'-P energy: -12.383 tors. eta vs tors. theta energy: -5.721 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: 9, replica: 7 ===================================== Write number: 48 Temperature: 1.300000 Total energy: -167.801224 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -167.801224 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -168.222119 (E_RNA) where: Base-Base interactions energy: -100.949 where: short stacking energy: -47.441 Base-Backbone interact. energy: -0.003 local terms energy: -67.270271 where: bonds (distance) C4'-P energy: -13.008 bonds (distance) P-C4' energy: -17.278 flat angles C4'-P-C4' energy: -15.504 flat angles P-C4'-P energy: -5.733 tors. eta vs tors. theta energy: -15.748 Dist. restrs. and SS energy: 0.421 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 48 Temperature: 1.350000 Total energy: -170.035673 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -170.035673 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -170.134866 (E_RNA) where: Base-Base interactions energy: -107.147 where: short stacking energy: -52.359 Base-Backbone interact. energy: -0.069 local terms energy: -62.919202 where: bonds (distance) C4'-P energy: -14.578 bonds (distance) P-C4' energy: -13.718 flat angles C4'-P-C4' energy: -12.066 flat angles P-C4'-P energy: -6.329 tors. eta vs tors. theta energy: -16.229 Dist. restrs. and SS energy: 0.099 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 49 Temperature: 0.900000 Total energy: -250.297928 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -250.297928 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -250.594276 (E_RNA) where: Base-Base interactions energy: -174.359 where: short stacking energy: -72.370 Base-Backbone interact. energy: -0.100 local terms energy: -76.135013 where: bonds (distance) C4'-P energy: -12.748 bonds (distance) P-C4' energy: -16.978 flat angles C4'-P-C4' energy: -11.536 flat angles P-C4'-P energy: -12.501 tors. eta vs tors. theta energy: -22.372 Dist. restrs. and SS energy: 0.296 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 49 Temperature: 0.950000 Total energy: -235.122348 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -235.122348 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -235.416992 (E_RNA) where: Base-Base interactions energy: -163.184 where: short stacking energy: -61.296 Base-Backbone interact. energy: -0.047 local terms energy: -72.185858 where: bonds (distance) C4'-P energy: -13.787 bonds (distance) P-C4' energy: -16.307 flat angles C4'-P-C4' energy: -13.137 flat angles P-C4'-P energy: -9.988 tors. eta vs tors. theta energy: -18.967 Dist. restrs. and SS energy: 0.295 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 49 Temperature: 1.000000 Total energy: -231.546501 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -231.546501 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -231.737524 (E_RNA) where: Base-Base interactions energy: -163.332 where: short stacking energy: -66.482 Base-Backbone interact. energy: -0.590 local terms energy: -67.815777 where: bonds (distance) C4'-P energy: -15.919 bonds (distance) P-C4' energy: -11.587 flat angles C4'-P-C4' energy: -9.495 flat angles P-C4'-P energy: -10.378 tors. eta vs tors. theta energy: -20.437 Dist. restrs. and SS energy: 0.191 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 49 Temperature: 1.050000 Total energy: -229.882838 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -229.882838 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -230.314398 (E_RNA) where: Base-Base interactions energy: -157.345 where: short stacking energy: -68.250 Base-Backbone interact. energy: -0.082 local terms energy: -72.887573 where: bonds (distance) C4'-P energy: -12.634 bonds (distance) P-C4' energy: -14.549 flat angles C4'-P-C4' energy: -16.580 flat angles P-C4'-P energy: -8.709 tors. eta vs tors. theta energy: -20.415 Dist. restrs. and SS energy: 0.432 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 49 Temperature: 1.100000 Total energy: -203.461057 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -203.461057 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -203.501915 (E_RNA) where: Base-Base interactions energy: -139.272 where: short stacking energy: -58.371 Base-Backbone interact. energy: -0.014 local terms energy: -64.215597 where: bonds (distance) C4'-P energy: -17.153 bonds (distance) P-C4' energy: -13.617 flat angles C4'-P-C4' energy: -14.593 flat angles P-C4'-P energy: -6.359 tors. eta vs tors. theta energy: -12.493 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: 6, replica: 2 ===================================== Write number: 49 Temperature: 1.150000 Total energy: -199.954750 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -199.954750 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -200.088658 (E_RNA) where: Base-Base interactions energy: -134.569 where: short stacking energy: -66.085 Base-Backbone interact. energy: -0.043 local terms energy: -65.476707 where: bonds (distance) C4'-P energy: -7.179 bonds (distance) P-C4' energy: -15.396 flat angles C4'-P-C4' energy: -16.048 flat angles P-C4'-P energy: -11.620 tors. eta vs tors. theta energy: -15.234 Dist. restrs. and SS energy: 0.134 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 49 Temperature: 1.200000 Total energy: -178.207597 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -178.207597 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -178.288832 (E_RNA) where: Base-Base interactions energy: -118.657 where: short stacking energy: -55.014 Base-Backbone interact. energy: -0.016 local terms energy: -59.615705 where: bonds (distance) C4'-P energy: -17.426 bonds (distance) P-C4' energy: -8.552 flat angles C4'-P-C4' energy: -13.411 flat angles P-C4'-P energy: -6.018 tors. eta vs tors. theta energy: -14.209 Dist. restrs. and SS energy: 0.081 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 49 Temperature: 1.250000 Total energy: -155.555383 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -155.555383 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -155.720298 (E_RNA) where: Base-Base interactions energy: -96.424 where: short stacking energy: -48.040 Base-Backbone interact. energy: 0.016 local terms energy: -59.311772 where: bonds (distance) C4'-P energy: -15.505 bonds (distance) P-C4' energy: -14.188 flat angles C4'-P-C4' energy: -13.121 flat angles P-C4'-P energy: -5.403 tors. eta vs tors. theta energy: -11.095 Dist. restrs. and SS energy: 0.165 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 49 Temperature: 1.300000 Total energy: -147.192545 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -147.192545 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -147.357028 (E_RNA) where: Base-Base interactions energy: -92.770 where: short stacking energy: -41.864 Base-Backbone interact. energy: -1.260 local terms energy: -53.327611 where: bonds (distance) C4'-P energy: -14.933 bonds (distance) P-C4' energy: -16.107 flat angles C4'-P-C4' energy: -10.747 flat angles P-C4'-P energy: -5.094 tors. eta vs tors. theta energy: -6.446 Dist. restrs. and SS energy: 0.164 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 49 Temperature: 1.350000 Total energy: -145.042366 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -145.042366 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -145.074024 (E_RNA) where: Base-Base interactions energy: -92.656 where: short stacking energy: -38.782 Base-Backbone interact. energy: 0.713 local terms energy: -53.131068 where: bonds (distance) C4'-P energy: -9.860 bonds (distance) P-C4' energy: -15.582 flat angles C4'-P-C4' energy: -12.013 flat angles P-C4'-P energy: -9.773 tors. eta vs tors. theta energy: -5.903 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: 1, replica: 9 ===================================== Write number: 50 Temperature: 0.900000 Total energy: -249.153648 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -249.153648 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -249.442623 (E_RNA) where: Base-Base interactions energy: -170.343 where: short stacking energy: -71.010 Base-Backbone interact. energy: -0.068 local terms energy: -79.031534 where: bonds (distance) C4'-P energy: -17.161 bonds (distance) P-C4' energy: -18.143 flat angles C4'-P-C4' energy: -13.802 flat angles P-C4'-P energy: -8.190 tors. eta vs tors. theta energy: -21.735 Dist. restrs. and SS energy: 0.289 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 50 Temperature: 0.950000 Total energy: -233.958806 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -233.958806 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -234.144490 (E_RNA) where: Base-Base interactions energy: -155.331 where: short stacking energy: -60.946 Base-Backbone interact. energy: -1.022 local terms energy: -77.791135 where: bonds (distance) C4'-P energy: -17.409 bonds (distance) P-C4' energy: -14.162 flat angles C4'-P-C4' energy: -12.007 flat angles P-C4'-P energy: -14.776 tors. eta vs tors. theta energy: -19.437 Dist. restrs. and SS energy: 0.186 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 50 Temperature: 1.000000 Total energy: -237.811346 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -237.811346 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -237.867465 (E_RNA) where: Base-Base interactions energy: -164.886 where: short stacking energy: -63.385 Base-Backbone interact. energy: -0.378 local terms energy: -72.603747 where: bonds (distance) C4'-P energy: -9.353 bonds (distance) P-C4' energy: -18.361 flat angles C4'-P-C4' energy: -14.713 flat angles P-C4'-P energy: -13.214 tors. eta vs tors. theta energy: -16.962 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: 4, replica: 10 ===================================== Write number: 50 Temperature: 1.050000 Total energy: -217.369431 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -217.369431 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -217.933470 (E_RNA) where: Base-Base interactions energy: -137.944 where: short stacking energy: -60.114 Base-Backbone interact. energy: -0.347 local terms energy: -79.642472 where: bonds (distance) C4'-P energy: -14.681 bonds (distance) P-C4' energy: -17.818 flat angles C4'-P-C4' energy: -16.223 flat angles P-C4'-P energy: -14.007 tors. eta vs tors. theta energy: -16.914 Dist. restrs. and SS energy: 0.564 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 50 Temperature: 1.100000 Total energy: -201.070086 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -201.070086 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -201.113530 (E_RNA) where: Base-Base interactions energy: -132.234 where: short stacking energy: -64.609 Base-Backbone interact. energy: -1.479 local terms energy: -67.400107 where: bonds (distance) C4'-P energy: -17.827 bonds (distance) P-C4' energy: -15.165 flat angles C4'-P-C4' energy: -12.861 flat angles P-C4'-P energy: -7.295 tors. eta vs tors. theta energy: -14.252 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: 8 ===================================== Write number: 50 Temperature: 1.150000 Total energy: -202.687507 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -202.687507 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -202.892810 (E_RNA) where: Base-Base interactions energy: -130.586 where: short stacking energy: -58.477 Base-Backbone interact. energy: -2.079 local terms energy: -70.227253 where: bonds (distance) C4'-P energy: -11.787 bonds (distance) P-C4' energy: -16.921 flat angles C4'-P-C4' energy: -11.494 flat angles P-C4'-P energy: -10.452 tors. eta vs tors. theta energy: -19.574 Dist. restrs. and SS energy: 0.205 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 50 Temperature: 1.200000 Total energy: -177.875850 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -177.875850 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -177.876187 (E_RNA) where: Base-Base interactions energy: -111.290 where: short stacking energy: -62.258 Base-Backbone interact. energy: -0.212 local terms energy: -66.373421 where: bonds (distance) C4'-P energy: -13.322 bonds (distance) P-C4' energy: -15.028 flat angles C4'-P-C4' energy: -13.430 flat angles P-C4'-P energy: -8.876 tors. eta vs tors. theta energy: -15.717 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: 8, replica: 1 ===================================== Write number: 50 Temperature: 1.250000 Total energy: -179.126525 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -179.126525 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -179.197401 (E_RNA) where: Base-Base interactions energy: -112.532 where: short stacking energy: -48.892 Base-Backbone interact. energy: 0.675 local terms energy: -67.340453 where: bonds (distance) C4'-P energy: -12.789 bonds (distance) P-C4' energy: -13.263 flat angles C4'-P-C4' energy: -13.283 flat angles P-C4'-P energy: -14.184 tors. eta vs tors. theta energy: -13.821 Dist. restrs. and SS energy: 0.071 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 50 Temperature: 1.300000 Total energy: -149.777115 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -149.777115 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -150.195373 (E_RNA) where: Base-Base interactions energy: -94.504 where: short stacking energy: -41.689 Base-Backbone interact. energy: -0.314 local terms energy: -55.377392 where: bonds (distance) C4'-P energy: -13.753 bonds (distance) P-C4' energy: -12.342 flat angles C4'-P-C4' energy: -12.213 flat angles P-C4'-P energy: -5.972 tors. eta vs tors. theta energy: -11.097 Dist. restrs. and SS energy: 0.418 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 50 Temperature: 1.350000 Total energy: -176.654066 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -176.654066 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -176.695907 (E_RNA) where: Base-Base interactions energy: -110.687 where: short stacking energy: -57.936 Base-Backbone interact. energy: -0.091 local terms energy: -65.918264 where: bonds (distance) C4'-P energy: -13.102 bonds (distance) P-C4' energy: -17.548 flat angles C4'-P-C4' energy: -7.702 flat angles P-C4'-P energy: -13.508 tors. eta vs tors. theta energy: -14.059 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: 1, replica: 9 ===================================== Write number: 51 Temperature: 0.900000 Total energy: -245.576437 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -245.576437 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -245.828375 (E_RNA) where: Base-Base interactions energy: -167.996 where: short stacking energy: -70.597 Base-Backbone interact. energy: -0.614 local terms energy: -77.218670 where: bonds (distance) C4'-P energy: -14.316 bonds (distance) P-C4' energy: -15.489 flat angles C4'-P-C4' energy: -17.852 flat angles P-C4'-P energy: -7.935 tors. eta vs tors. theta energy: -21.627 Dist. restrs. and SS energy: 0.252 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 51 Temperature: 0.950000 Total energy: -230.176735 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -230.176735 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -230.215184 (E_RNA) where: Base-Base interactions energy: -153.922 where: short stacking energy: -66.078 Base-Backbone interact. energy: 0.115 local terms energy: -76.407876 where: bonds (distance) C4'-P energy: -16.027 bonds (distance) P-C4' energy: -15.857 flat angles C4'-P-C4' energy: -15.667 flat angles P-C4'-P energy: -14.680 tors. eta vs tors. theta energy: -14.177 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: 3, replica: 5 ===================================== Write number: 51 Temperature: 1.000000 Total energy: -242.482181 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -242.482181 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -242.916614 (E_RNA) where: Base-Base interactions energy: -156.992 where: short stacking energy: -77.581 Base-Backbone interact. energy: -0.103 local terms energy: -85.821533 where: bonds (distance) C4'-P energy: -17.372 bonds (distance) P-C4' energy: -16.730 flat angles C4'-P-C4' energy: -15.620 flat angles P-C4'-P energy: -13.672 tors. eta vs tors. theta energy: -22.427 Dist. restrs. and SS energy: 0.434 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 51 Temperature: 1.050000 Total energy: -222.235000 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -222.235000 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -222.858161 (E_RNA) where: Base-Base interactions energy: -149.272 where: short stacking energy: -74.201 Base-Backbone interact. energy: -0.219 local terms energy: -73.366834 where: bonds (distance) C4'-P energy: -13.952 bonds (distance) P-C4' energy: -11.183 flat angles C4'-P-C4' energy: -15.744 flat angles P-C4'-P energy: -11.100 tors. eta vs tors. theta energy: -21.387 Dist. restrs. and SS energy: 0.623 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 51 Temperature: 1.100000 Total energy: -190.687586 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -190.687586 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -190.687586 (E_RNA) where: Base-Base interactions energy: -115.627 where: short stacking energy: -48.045 Base-Backbone interact. energy: -0.725 local terms energy: -74.335711 where: bonds (distance) C4'-P energy: -17.935 bonds (distance) P-C4' energy: -16.494 flat angles C4'-P-C4' energy: -17.669 flat angles P-C4'-P energy: -11.609 tors. eta vs tors. theta energy: -10.629 Dist. restrs. and SS energy: 0.000 (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: 51 Temperature: 1.150000 Total energy: -201.373606 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -201.373606 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -201.728632 (E_RNA) where: Base-Base interactions energy: -133.881 where: short stacking energy: -59.392 Base-Backbone interact. energy: -0.173 local terms energy: -67.675064 where: bonds (distance) C4'-P energy: -12.523 bonds (distance) P-C4' energy: -13.454 flat angles C4'-P-C4' energy: -17.591 flat angles P-C4'-P energy: -7.608 tors. eta vs tors. theta energy: -16.499 Dist. restrs. and SS energy: 0.355 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 51 Temperature: 1.200000 Total energy: -169.148754 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -169.148754 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -169.158512 (E_RNA) where: Base-Base interactions energy: -103.925 where: short stacking energy: -56.247 Base-Backbone interact. energy: -0.968 local terms energy: -64.266039 where: bonds (distance) C4'-P energy: -11.319 bonds (distance) P-C4' energy: -17.298 flat angles C4'-P-C4' energy: -10.122 flat angles P-C4'-P energy: -13.228 tors. eta vs tors. theta energy: -12.298 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: 8, replica: 6 ===================================== Write number: 51 Temperature: 1.250000 Total energy: -181.192972 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -181.192972 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -181.367519 (E_RNA) where: Base-Base interactions energy: -118.315 where: short stacking energy: -55.908 Base-Backbone interact. energy: -1.010 local terms energy: -62.042681 where: bonds (distance) C4'-P energy: -12.751 bonds (distance) P-C4' energy: -14.860 flat angles C4'-P-C4' energy: -10.526 flat angles P-C4'-P energy: -8.893 tors. eta vs tors. theta energy: -15.012 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: 1 ===================================== Write number: 51 Temperature: 1.300000 Total energy: -164.183459 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -164.183459 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -164.258094 (E_RNA) where: Base-Base interactions energy: -96.525 where: short stacking energy: -51.231 Base-Backbone interact. energy: -0.386 local terms energy: -67.347498 where: bonds (distance) C4'-P energy: -16.121 bonds (distance) P-C4' energy: -14.895 flat angles C4'-P-C4' energy: -18.779 flat angles P-C4'-P energy: -7.031 tors. eta vs tors. theta energy: -10.522 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: 4 ===================================== Write number: 51 Temperature: 1.350000 Total energy: -181.560792 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -181.560792 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -182.538159 (E_RNA) where: Base-Base interactions energy: -130.940 where: short stacking energy: -55.650 Base-Backbone interact. energy: -0.433 local terms energy: -51.165801 where: bonds (distance) C4'-P energy: -8.326 bonds (distance) P-C4' energy: -13.492 flat angles C4'-P-C4' energy: -11.699 flat angles P-C4'-P energy: -1.121 tors. eta vs tors. theta energy: -16.528 Dist. restrs. and SS energy: 0.977 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 52 Temperature: 0.900000 Total energy: -243.275774 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -243.275774 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -243.275774 (E_RNA) where: Base-Base interactions energy: -164.222 where: short stacking energy: -68.289 Base-Backbone interact. energy: -0.881 local terms energy: -78.172703 where: bonds (distance) C4'-P energy: -17.170 bonds (distance) P-C4' energy: -15.669 flat angles C4'-P-C4' energy: -14.811 flat angles P-C4'-P energy: -7.619 tors. eta vs tors. theta energy: -22.904 Dist. restrs. and SS energy: 0.000 (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: 52 Temperature: 0.950000 Total energy: -240.434174 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -240.434174 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -240.510606 (E_RNA) where: Base-Base interactions energy: -166.284 where: short stacking energy: -72.794 Base-Backbone interact. energy: -0.001 local terms energy: -74.225662 where: bonds (distance) C4'-P energy: -15.864 bonds (distance) P-C4' energy: -14.540 flat angles C4'-P-C4' energy: -13.368 flat angles P-C4'-P energy: -12.129 tors. eta vs tors. theta energy: -18.324 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: 3, replica: 10 ===================================== Write number: 52 Temperature: 1.000000 Total energy: -243.283301 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -243.283301 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -243.301447 (E_RNA) where: Base-Base interactions energy: -161.658 where: short stacking energy: -78.124 Base-Backbone interact. energy: -0.430 local terms energy: -81.213357 where: bonds (distance) C4'-P energy: -13.430 bonds (distance) P-C4' energy: -15.172 flat angles C4'-P-C4' energy: -16.452 flat angles P-C4'-P energy: -10.681 tors. eta vs tors. theta energy: -25.479 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: 52 Temperature: 1.050000 Total energy: -226.687604 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -226.687604 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -226.824750 (E_RNA) where: Base-Base interactions energy: -149.483 where: short stacking energy: -72.063 Base-Backbone interact. energy: -0.212 local terms energy: -77.130117 where: bonds (distance) C4'-P energy: -12.525 bonds (distance) P-C4' energy: -15.230 flat angles C4'-P-C4' energy: -14.966 flat angles P-C4'-P energy: -11.082 tors. eta vs tors. theta energy: -23.328 Dist. restrs. and SS energy: 0.137 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 52 Temperature: 1.100000 Total energy: -201.517232 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -201.517232 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -201.567896 (E_RNA) where: Base-Base interactions energy: -133.677 where: short stacking energy: -58.576 Base-Backbone interact. energy: -0.166 local terms energy: -67.724320 where: bonds (distance) C4'-P energy: -14.466 bonds (distance) P-C4' energy: -9.306 flat angles C4'-P-C4' energy: -17.363 flat angles P-C4'-P energy: -10.076 tors. eta vs tors. theta energy: -16.514 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: 6, replica: 2 ===================================== Write number: 52 Temperature: 1.150000 Total energy: -176.949901 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -176.949901 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -177.025495 (E_RNA) where: Base-Base interactions energy: -103.536 where: short stacking energy: -50.299 Base-Backbone interact. energy: -0.151 local terms energy: -73.339074 where: bonds (distance) C4'-P energy: -16.373 bonds (distance) P-C4' energy: -17.598 flat angles C4'-P-C4' energy: -16.621 flat angles P-C4'-P energy: -11.024 tors. eta vs tors. theta energy: -11.723 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: 6 ===================================== Write number: 52 Temperature: 1.200000 Total energy: -189.074700 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -189.074700 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -189.122507 (E_RNA) where: Base-Base interactions energy: -124.350 where: short stacking energy: -51.217 Base-Backbone interact. energy: -0.418 local terms energy: -64.354349 where: bonds (distance) C4'-P energy: -14.432 bonds (distance) P-C4' energy: -13.386 flat angles C4'-P-C4' energy: -14.194 flat angles P-C4'-P energy: -8.614 tors. eta vs tors. theta energy: -13.728 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: 8, replica: 7 ===================================== Write number: 52 Temperature: 1.250000 Total energy: -161.265907 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -161.265907 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -161.425395 (E_RNA) where: Base-Base interactions energy: -105.709 where: short stacking energy: -41.738 Base-Backbone interact. energy: 0.073 local terms energy: -55.788783 where: bonds (distance) C4'-P energy: -10.441 bonds (distance) P-C4' energy: -12.172 flat angles C4'-P-C4' energy: -14.094 flat angles P-C4'-P energy: -10.894 tors. eta vs tors. theta energy: -8.189 Dist. restrs. and SS energy: 0.159 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 52 Temperature: 1.300000 Total energy: -178.595807 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -178.595807 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -179.341850 (E_RNA) where: Base-Base interactions energy: -118.489 where: short stacking energy: -58.858 Base-Backbone interact. energy: -0.312 local terms energy: -60.540343 where: bonds (distance) C4'-P energy: -15.837 bonds (distance) P-C4' energy: -10.064 flat angles C4'-P-C4' energy: -11.953 flat angles P-C4'-P energy: -10.074 tors. eta vs tors. theta energy: -12.612 Dist. restrs. and SS energy: 0.746 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 52 Temperature: 1.350000 Total energy: -172.476447 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -172.476447 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -172.546045 (E_RNA) where: Base-Base interactions energy: -112.790 where: short stacking energy: -52.123 Base-Backbone interact. energy: -0.876 local terms energy: -58.880158 where: bonds (distance) C4'-P energy: -14.959 bonds (distance) P-C4' energy: -14.111 flat angles C4'-P-C4' energy: -12.068 flat angles P-C4'-P energy: -6.564 tors. eta vs tors. theta energy: -11.179 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: 9 ===================================== Write number: 53 Temperature: 0.900000 Total energy: -237.338041 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -237.338041 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -237.371817 (E_RNA) where: Base-Base interactions energy: -162.287 where: short stacking energy: -65.668 Base-Backbone interact. energy: -1.508 local terms energy: -73.576517 where: bonds (distance) C4'-P energy: -16.122 bonds (distance) P-C4' energy: -11.801 flat angles C4'-P-C4' energy: -15.790 flat angles P-C4'-P energy: -11.696 tors. eta vs tors. theta energy: -18.166 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: 10 ===================================== Write number: 53 Temperature: 0.950000 Total energy: -234.220747 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -234.220747 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -234.520223 (E_RNA) where: Base-Base interactions energy: -160.618 where: short stacking energy: -63.716 Base-Backbone interact. energy: -0.364 local terms energy: -73.538563 where: bonds (distance) C4'-P energy: -12.794 bonds (distance) P-C4' energy: -12.950 flat angles C4'-P-C4' energy: -14.452 flat angles P-C4'-P energy: -12.870 tors. eta vs tors. theta energy: -20.472 Dist. restrs. and SS energy: 0.299 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 53 Temperature: 1.000000 Total energy: -209.503157 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -209.503157 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -209.580192 (E_RNA) where: Base-Base interactions energy: -134.090 where: short stacking energy: -66.586 Base-Backbone interact. energy: -0.686 local terms energy: -74.804201 where: bonds (distance) C4'-P energy: -15.015 bonds (distance) P-C4' energy: -14.412 flat angles C4'-P-C4' energy: -18.054 flat angles P-C4'-P energy: -11.280 tors. eta vs tors. theta energy: -16.044 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: 4, replica: 8 ===================================== Write number: 53 Temperature: 1.050000 Total energy: -222.117478 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -222.117478 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -223.011611 (E_RNA) where: Base-Base interactions energy: -148.354 where: short stacking energy: -66.383 Base-Backbone interact. energy: -1.135 local terms energy: -73.522922 where: bonds (distance) C4'-P energy: -16.324 bonds (distance) P-C4' energy: -16.230 flat angles C4'-P-C4' energy: -14.914 flat angles P-C4'-P energy: -8.997 tors. eta vs tors. theta energy: -17.058 Dist. restrs. and SS energy: 0.894 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 53 Temperature: 1.100000 Total energy: -230.054255 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -230.054255 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -230.195333 (E_RNA) where: Base-Base interactions energy: -151.742 where: short stacking energy: -69.482 Base-Backbone interact. energy: -0.083 local terms energy: -78.370005 where: bonds (distance) C4'-P energy: -16.461 bonds (distance) P-C4' energy: -13.031 flat angles C4'-P-C4' energy: -15.980 flat angles P-C4'-P energy: -12.086 tors. eta vs tors. theta energy: -20.812 Dist. restrs. and SS energy: 0.141 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 53 Temperature: 1.150000 Total energy: -173.438716 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -173.438716 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -173.438716 (E_RNA) where: Base-Base interactions energy: -110.254 where: short stacking energy: -48.554 Base-Backbone interact. energy: -0.091 local terms energy: -63.093886 where: bonds (distance) C4'-P energy: -15.955 bonds (distance) P-C4' energy: -17.539 flat angles C4'-P-C4' energy: -10.620 flat angles P-C4'-P energy: -10.842 tors. eta vs tors. theta energy: -8.137 Dist. restrs. and SS energy: 0.000 (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: 53 Temperature: 1.200000 Total energy: -174.321745 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -174.321745 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -174.445037 (E_RNA) where: Base-Base interactions energy: -120.190 where: short stacking energy: -50.619 Base-Backbone interact. energy: -0.488 local terms energy: -53.767052 where: bonds (distance) C4'-P energy: -7.733 bonds (distance) P-C4' energy: -16.858 flat angles C4'-P-C4' energy: -15.606 flat angles P-C4'-P energy: -2.296 tors. eta vs tors. theta energy: -11.274 Dist. restrs. and SS energy: 0.123 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 53 Temperature: 1.250000 Total energy: -175.315338 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -175.315338 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -175.709056 (E_RNA) where: Base-Base interactions energy: -106.480 where: short stacking energy: -43.955 Base-Backbone interact. energy: 0.076 local terms energy: -69.305486 where: bonds (distance) C4'-P energy: -16.540 bonds (distance) P-C4' energy: -14.455 flat angles C4'-P-C4' energy: -16.398 flat angles P-C4'-P energy: -10.363 tors. eta vs tors. theta energy: -11.549 Dist. restrs. and SS energy: 0.394 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 53 Temperature: 1.300000 Total energy: -180.107387 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -180.107387 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -180.261151 (E_RNA) where: Base-Base interactions energy: -114.542 where: short stacking energy: -60.345 Base-Backbone interact. energy: -0.811 local terms energy: -64.907541 where: bonds (distance) C4'-P energy: -12.392 bonds (distance) P-C4' energy: -13.698 flat angles C4'-P-C4' energy: -15.001 flat angles P-C4'-P energy: -7.575 tors. eta vs tors. theta energy: -16.242 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: 10, replica: 1 ===================================== Write number: 53 Temperature: 1.350000 Total energy: -162.978815 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -162.978815 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -163.152038 (E_RNA) where: Base-Base interactions energy: -107.220 where: short stacking energy: -46.536 Base-Backbone interact. energy: -0.155 local terms energy: -55.777106 where: bonds (distance) C4'-P energy: -11.912 bonds (distance) P-C4' energy: -11.939 flat angles C4'-P-C4' energy: -13.520 flat angles P-C4'-P energy: -7.423 tors. eta vs tors. theta energy: -10.983 Dist. restrs. and SS energy: 0.173 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 54 Temperature: 0.900000 Total energy: -241.155332 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -241.155332 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -241.313222 (E_RNA) where: Base-Base interactions energy: -160.876 where: short stacking energy: -74.511 Base-Backbone interact. energy: -0.959 local terms energy: -79.477833 where: bonds (distance) C4'-P energy: -14.841 bonds (distance) P-C4' energy: -16.512 flat angles C4'-P-C4' energy: -16.009 flat angles P-C4'-P energy: -13.402 tors. eta vs tors. theta energy: -18.714 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: 2, replica: 10 ===================================== Write number: 54 Temperature: 0.950000 Total energy: -237.377165 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -237.377165 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -237.657541 (E_RNA) where: Base-Base interactions energy: -156.999 where: short stacking energy: -76.163 Base-Backbone interact. energy: -0.001 local terms energy: -80.657135 where: bonds (distance) C4'-P energy: -12.060 bonds (distance) P-C4' energy: -18.365 flat angles C4'-P-C4' energy: -17.682 flat angles P-C4'-P energy: -12.589 tors. eta vs tors. theta energy: -19.961 Dist. restrs. and SS energy: 0.280 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 54 Temperature: 1.000000 Total energy: -222.138201 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -222.138201 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -222.153744 (E_RNA) where: Base-Base interactions energy: -145.630 where: short stacking energy: -66.310 Base-Backbone interact. energy: -0.097 local terms energy: -76.427115 where: bonds (distance) C4'-P energy: -15.724 bonds (distance) P-C4' energy: -13.845 flat angles C4'-P-C4' energy: -17.769 flat angles P-C4'-P energy: -8.052 tors. eta vs tors. theta energy: -21.037 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: 3 ===================================== Write number: 54 Temperature: 1.050000 Total energy: -203.309276 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -203.309276 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -203.457790 (E_RNA) where: Base-Base interactions energy: -120.142 where: short stacking energy: -62.409 Base-Backbone interact. energy: 0.156 local terms energy: -83.471310 where: bonds (distance) C4'-P energy: -17.926 bonds (distance) P-C4' energy: -18.199 flat angles C4'-P-C4' energy: -15.626 flat angles P-C4'-P energy: -14.188 tors. eta vs tors. theta energy: -17.532 Dist. restrs. and SS energy: 0.149 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 54 Temperature: 1.100000 Total energy: -188.769873 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -188.769873 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -189.141110 (E_RNA) where: Base-Base interactions energy: -119.053 where: short stacking energy: -59.486 Base-Backbone interact. energy: -0.088 local terms energy: -70.000661 where: bonds (distance) C4'-P energy: -14.759 bonds (distance) P-C4' energy: -11.172 flat angles C4'-P-C4' energy: -15.836 flat angles P-C4'-P energy: -12.951 tors. eta vs tors. theta energy: -15.281 Dist. restrs. and SS energy: 0.371 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 54 Temperature: 1.150000 Total energy: -223.925727 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -223.925727 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -223.968319 (E_RNA) where: Base-Base interactions energy: -154.374 where: short stacking energy: -63.096 Base-Backbone interact. energy: -0.029 local terms energy: -69.565567 where: bonds (distance) C4'-P energy: -16.111 bonds (distance) P-C4' energy: -16.360 flat angles C4'-P-C4' energy: -14.489 flat angles P-C4'-P energy: -3.439 tors. eta vs tors. theta energy: -19.167 Dist. restrs. and SS energy: 0.043 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 54 Temperature: 1.200000 Total energy: -171.411626 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -171.411626 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -171.472823 (E_RNA) where: Base-Base interactions energy: -109.783 where: short stacking energy: -52.722 Base-Backbone interact. energy: -0.750 local terms energy: -60.939945 where: bonds (distance) C4'-P energy: -15.343 bonds (distance) P-C4' energy: -10.066 flat angles C4'-P-C4' energy: -13.451 flat angles P-C4'-P energy: -10.773 tors. eta vs tors. theta energy: -11.307 Dist. restrs. and SS energy: 0.061 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 54 Temperature: 1.250000 Total energy: -193.640980 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -193.640980 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -193.640980 (E_RNA) where: Base-Base interactions energy: -122.990 where: short stacking energy: -57.250 Base-Backbone interact. energy: -0.414 local terms energy: -70.236880 where: bonds (distance) C4'-P energy: -15.393 bonds (distance) P-C4' energy: -14.296 flat angles C4'-P-C4' energy: -13.088 flat angles P-C4'-P energy: -8.782 tors. eta vs tors. theta energy: -18.677 Dist. restrs. and SS energy: 0.000 (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: 54 Temperature: 1.300000 Total energy: -165.456544 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -165.456544 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -165.606089 (E_RNA) where: Base-Base interactions energy: -102.682 where: short stacking energy: -39.101 Base-Backbone interact. energy: -0.439 local terms energy: -62.485396 where: bonds (distance) C4'-P energy: -13.203 bonds (distance) P-C4' energy: -12.388 flat angles C4'-P-C4' energy: -13.216 flat angles P-C4'-P energy: -12.561 tors. eta vs tors. theta energy: -11.117 Dist. restrs. and SS energy: 0.150 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 54 Temperature: 1.350000 Total energy: -161.131063 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -161.131063 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -161.255122 (E_RNA) where: Base-Base interactions energy: -108.539 where: short stacking energy: -50.586 Base-Backbone interact. energy: -0.011 local terms energy: -52.705062 where: bonds (distance) C4'-P energy: -14.238 bonds (distance) P-C4' energy: -7.021 flat angles C4'-P-C4' energy: -12.644 flat angles P-C4'-P energy: -9.635 tors. eta vs tors. theta energy: -9.167 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: 1, replica: 9 ===================================== Write number: 55 Temperature: 0.900000 Total energy: -242.154027 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -242.154027 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -242.919744 (E_RNA) where: Base-Base interactions energy: -162.658 where: short stacking energy: -68.306 Base-Backbone interact. energy: -0.643 local terms energy: -79.618427 where: bonds (distance) C4'-P energy: -17.827 bonds (distance) P-C4' energy: -14.380 flat angles C4'-P-C4' energy: -17.914 flat angles P-C4'-P energy: -10.700 tors. eta vs tors. theta energy: -18.797 Dist. restrs. and SS energy: 0.766 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 55 Temperature: 0.950000 Total energy: -235.536367 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -235.536367 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -235.870579 (E_RNA) where: Base-Base interactions energy: -160.833 where: short stacking energy: -65.381 Base-Backbone interact. energy: -0.855 local terms energy: -74.182221 where: bonds (distance) C4'-P energy: -12.508 bonds (distance) P-C4' energy: -13.481 flat angles C4'-P-C4' energy: -18.197 flat angles P-C4'-P energy: -11.305 tors. eta vs tors. theta energy: -18.692 Dist. restrs. and SS energy: 0.334 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 55 Temperature: 1.000000 Total energy: -228.747393 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -228.747393 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -228.747393 (E_RNA) where: Base-Base interactions energy: -148.588 where: short stacking energy: -55.956 Base-Backbone interact. energy: -0.330 local terms energy: -79.829152 where: bonds (distance) C4'-P energy: -14.702 bonds (distance) P-C4' energy: -16.920 flat angles C4'-P-C4' energy: -15.206 flat angles P-C4'-P energy: -13.989 tors. eta vs tors. theta energy: -19.012 Dist. restrs. and SS energy: 0.000 (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: 55 Temperature: 1.050000 Total energy: -195.917270 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -195.917270 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -195.917270 (E_RNA) where: Base-Base interactions energy: -123.298 where: short stacking energy: -69.240 Base-Backbone interact. energy: -0.380 local terms energy: -72.238826 where: bonds (distance) C4'-P energy: -14.441 bonds (distance) P-C4' energy: -16.432 flat angles C4'-P-C4' energy: -11.999 flat angles P-C4'-P energy: -9.833 tors. eta vs tors. theta energy: -19.534 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 55 Temperature: 1.100000 Total energy: -204.626047 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -204.626047 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -204.763348 (E_RNA) where: Base-Base interactions energy: -136.559 where: short stacking energy: -62.086 Base-Backbone interact. energy: -0.231 local terms energy: -67.972830 where: bonds (distance) C4'-P energy: -11.443 bonds (distance) P-C4' energy: -16.854 flat angles C4'-P-C4' energy: -12.242 flat angles P-C4'-P energy: -9.440 tors. eta vs tors. theta energy: -17.994 Dist. restrs. and SS energy: 0.137 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 55 Temperature: 1.150000 Total energy: -172.546773 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -172.546773 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -172.766322 (E_RNA) where: Base-Base interactions energy: -106.085 where: short stacking energy: -52.537 Base-Backbone interact. energy: -0.011 local terms energy: -66.670558 where: bonds (distance) C4'-P energy: -11.174 bonds (distance) P-C4' energy: -14.282 flat angles C4'-P-C4' energy: -14.644 flat angles P-C4'-P energy: -11.884 tors. eta vs tors. theta energy: -14.686 Dist. restrs. and SS energy: 0.220 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 55 Temperature: 1.200000 Total energy: -217.048514 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -217.048514 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -217.526445 (E_RNA) where: Base-Base interactions energy: -143.664 where: short stacking energy: -64.732 Base-Backbone interact. energy: -0.438 local terms energy: -73.424813 where: bonds (distance) C4'-P energy: -12.131 bonds (distance) P-C4' energy: -14.081 flat angles C4'-P-C4' energy: -16.909 flat angles P-C4'-P energy: -9.767 tors. eta vs tors. theta energy: -20.537 Dist. restrs. and SS energy: 0.478 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 55 Temperature: 1.250000 Total energy: -174.710888 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -174.710888 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -174.808220 (E_RNA) where: Base-Base interactions energy: -108.679 where: short stacking energy: -54.906 Base-Backbone interact. energy: -0.136 local terms energy: -65.993465 where: bonds (distance) C4'-P energy: -17.889 bonds (distance) P-C4' energy: -14.260 flat angles C4'-P-C4' energy: -12.310 flat angles P-C4'-P energy: -5.362 tors. eta vs tors. theta energy: -16.173 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: 9, replica: 2 ===================================== Write number: 55 Temperature: 1.300000 Total energy: -163.935429 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -163.935429 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -163.965348 (E_RNA) where: Base-Base interactions energy: -103.033 where: short stacking energy: -48.041 Base-Backbone interact. energy: 0.103 local terms energy: -61.035147 where: bonds (distance) C4'-P energy: -10.823 bonds (distance) P-C4' energy: -19.331 flat angles C4'-P-C4' energy: -11.079 flat angles P-C4'-P energy: -9.698 tors. eta vs tors. theta energy: -10.104 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: 7 ===================================== Write number: 55 Temperature: 1.350000 Total energy: -153.896748 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -153.896748 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -153.896748 (E_RNA) where: Base-Base interactions energy: -98.362 where: short stacking energy: -44.575 Base-Backbone interact. energy: -0.223 local terms energy: -55.311350 where: bonds (distance) C4'-P energy: -14.144 bonds (distance) P-C4' energy: -15.659 flat angles C4'-P-C4' energy: -14.148 flat angles P-C4'-P energy: -5.741 tors. eta vs tors. theta energy: -5.620 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: 1, replica: 8 ===================================== Write number: 56 Temperature: 0.900000 Total energy: -224.402686 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -224.402686 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -224.422639 (E_RNA) where: Base-Base interactions energy: -141.395 where: short stacking energy: -71.220 Base-Backbone interact. energy: -1.520 local terms energy: -81.507326 where: bonds (distance) C4'-P energy: -14.900 bonds (distance) P-C4' energy: -14.548 flat angles C4'-P-C4' energy: -17.411 flat angles P-C4'-P energy: -13.451 tors. eta vs tors. theta energy: -21.196 Dist. restrs. and SS energy: 0.020 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 56 Temperature: 0.950000 Total energy: -242.223923 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -242.223923 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -242.456871 (E_RNA) where: Base-Base interactions energy: -161.578 where: short stacking energy: -66.441 Base-Backbone interact. energy: -0.768 local terms energy: -80.111196 where: bonds (distance) C4'-P energy: -14.009 bonds (distance) P-C4' energy: -15.008 flat angles C4'-P-C4' energy: -17.541 flat angles P-C4'-P energy: -11.182 tors. eta vs tors. theta energy: -22.371 Dist. restrs. and SS energy: 0.233 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 56 Temperature: 1.000000 Total energy: -214.443986 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -214.443986 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -214.469633 (E_RNA) where: Base-Base interactions energy: -132.694 where: short stacking energy: -68.157 Base-Backbone interact. energy: -0.421 local terms energy: -81.354764 where: bonds (distance) C4'-P energy: -14.591 bonds (distance) P-C4' energy: -19.342 flat angles C4'-P-C4' energy: -14.940 flat angles P-C4'-P energy: -13.921 tors. eta vs tors. theta energy: -18.561 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: 10 ===================================== Write number: 56 Temperature: 1.050000 Total energy: -226.252257 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -226.252257 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -226.575126 (E_RNA) where: Base-Base interactions energy: -153.726 where: short stacking energy: -67.798 Base-Backbone interact. energy: -0.076 local terms energy: -72.772935 where: bonds (distance) C4'-P energy: -7.103 bonds (distance) P-C4' energy: -16.617 flat angles C4'-P-C4' energy: -18.027 flat angles P-C4'-P energy: -12.959 tors. eta vs tors. theta energy: -18.067 Dist. restrs. and SS energy: 0.323 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 56 Temperature: 1.100000 Total energy: -224.265116 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -224.265116 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -224.371938 (E_RNA) where: Base-Base interactions energy: -148.161 where: short stacking energy: -69.307 Base-Backbone interact. energy: -0.651 local terms energy: -75.559337 where: bonds (distance) C4'-P energy: -14.216 bonds (distance) P-C4' energy: -15.861 flat angles C4'-P-C4' energy: -16.599 flat angles P-C4'-P energy: -11.221 tors. eta vs tors. theta energy: -17.662 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: 6, replica: 4 ===================================== Write number: 56 Temperature: 1.150000 Total energy: -166.285296 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -166.285296 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -166.285296 (E_RNA) where: Base-Base interactions energy: -101.886 where: short stacking energy: -42.090 Base-Backbone interact. energy: -0.158 local terms energy: -64.240847 where: bonds (distance) C4'-P energy: -17.559 bonds (distance) P-C4' energy: -13.632 flat angles C4'-P-C4' energy: -17.868 flat angles P-C4'-P energy: -8.076 tors. eta vs tors. theta energy: -7.105 Dist. restrs. and SS energy: -0.000 (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: 56 Temperature: 1.200000 Total energy: -213.981664 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -213.981664 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -214.071862 (E_RNA) where: Base-Base interactions energy: -141.379 where: short stacking energy: -57.475 Base-Backbone interact. energy: -0.007 local terms energy: -72.685641 where: bonds (distance) C4'-P energy: -12.609 bonds (distance) P-C4' energy: -13.667 flat angles C4'-P-C4' energy: -15.595 flat angles P-C4'-P energy: -14.561 tors. eta vs tors. theta energy: -16.255 Dist. restrs. and SS energy: 0.090 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 56 Temperature: 1.250000 Total energy: -188.460931 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -188.460931 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -188.806176 (E_RNA) where: Base-Base interactions energy: -126.148 where: short stacking energy: -65.255 Base-Backbone interact. energy: -0.076 local terms energy: -62.582064 where: bonds (distance) C4'-P energy: -12.072 bonds (distance) P-C4' energy: -13.190 flat angles C4'-P-C4' energy: -14.587 flat angles P-C4'-P energy: -7.905 tors. eta vs tors. theta energy: -14.827 Dist. restrs. and SS energy: 0.345 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 56 Temperature: 1.300000 Total energy: -166.217259 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -166.217259 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -166.222243 (E_RNA) where: Base-Base interactions energy: -103.872 where: short stacking energy: -52.897 Base-Backbone interact. energy: -0.141 local terms energy: -62.208973 where: bonds (distance) C4'-P energy: -13.124 bonds (distance) P-C4' energy: -8.869 flat angles C4'-P-C4' energy: -17.859 flat angles P-C4'-P energy: -11.164 tors. eta vs tors. theta energy: -11.193 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: 10, replica: 2 ===================================== Write number: 56 Temperature: 1.350000 Total energy: -152.760389 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -152.760389 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -152.778841 (E_RNA) where: Base-Base interactions energy: -92.240 where: short stacking energy: -43.164 Base-Backbone interact. energy: -0.037 local terms energy: -60.501693 where: bonds (distance) C4'-P energy: -15.509 bonds (distance) P-C4' energy: -13.932 flat angles C4'-P-C4' energy: -9.020 flat angles P-C4'-P energy: -9.035 tors. eta vs tors. theta energy: -13.005 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: 1, replica: 8 ===================================== Write number: 57 Temperature: 0.900000 Total energy: -237.467600 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -237.467600 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -237.623320 (E_RNA) where: Base-Base interactions energy: -156.871 where: short stacking energy: -70.073 Base-Backbone interact. energy: 0.504 local terms energy: -81.256812 where: bonds (distance) C4'-P energy: -16.627 bonds (distance) P-C4' energy: -14.651 flat angles C4'-P-C4' energy: -15.660 flat angles P-C4'-P energy: -12.357 tors. eta vs tors. theta energy: -21.963 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: 9 ===================================== Write number: 57 Temperature: 0.950000 Total energy: -228.171386 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -228.171386 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -228.220734 (E_RNA) where: Base-Base interactions energy: -151.010 where: short stacking energy: -70.541 Base-Backbone interact. energy: -0.100 local terms energy: -77.110935 where: bonds (distance) C4'-P energy: -14.329 bonds (distance) P-C4' energy: -15.561 flat angles C4'-P-C4' energy: -18.131 flat angles P-C4'-P energy: -9.502 tors. eta vs tors. theta energy: -19.587 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: 3, replica: 6 ===================================== Write number: 57 Temperature: 1.000000 Total energy: -206.840982 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -206.840982 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -207.038900 (E_RNA) where: Base-Base interactions energy: -137.283 where: short stacking energy: -55.794 Base-Backbone interact. energy: 0.326 local terms energy: -70.082190 where: bonds (distance) C4'-P energy: -12.119 bonds (distance) P-C4' energy: -13.946 flat angles C4'-P-C4' energy: -13.628 flat angles P-C4'-P energy: -13.635 tors. eta vs tors. theta energy: -16.755 Dist. restrs. and SS energy: 0.198 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 57 Temperature: 1.050000 Total energy: -223.970262 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -223.970262 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -224.577185 (E_RNA) where: Base-Base interactions energy: -153.930 where: short stacking energy: -68.380 Base-Backbone interact. energy: -0.272 local terms energy: -70.374993 where: bonds (distance) C4'-P energy: -15.575 bonds (distance) P-C4' energy: -12.626 flat angles C4'-P-C4' energy: -15.406 flat angles P-C4'-P energy: -9.285 tors. eta vs tors. theta energy: -17.484 Dist. restrs. and SS energy: 0.607 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 57 Temperature: 1.100000 Total energy: -221.125054 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -221.125054 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -221.256430 (E_RNA) where: Base-Base interactions energy: -147.948 where: short stacking energy: -63.999 Base-Backbone interact. energy: -0.194 local terms energy: -73.113818 where: bonds (distance) C4'-P energy: -13.012 bonds (distance) P-C4' energy: -14.420 flat angles C4'-P-C4' energy: -15.648 flat angles P-C4'-P energy: -9.915 tors. eta vs tors. theta energy: -20.119 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: 6, replica: 5 ===================================== Write number: 57 Temperature: 1.150000 Total energy: -214.406440 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -214.406440 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -215.017651 (E_RNA) where: Base-Base interactions energy: -145.747 where: short stacking energy: -62.113 Base-Backbone interact. energy: -0.598 local terms energy: -68.673131 where: bonds (distance) C4'-P energy: -16.382 bonds (distance) P-C4' energy: -14.445 flat angles C4'-P-C4' energy: -11.546 flat angles P-C4'-P energy: -9.679 tors. eta vs tors. theta energy: -16.621 Dist. restrs. and SS energy: 0.611 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 57 Temperature: 1.200000 Total energy: -183.905653 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -183.905653 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -183.944714 (E_RNA) where: Base-Base interactions energy: -114.375 where: short stacking energy: -61.941 Base-Backbone interact. energy: -0.697 local terms energy: -68.872520 where: bonds (distance) C4'-P energy: -13.612 bonds (distance) P-C4' energy: -10.956 flat angles C4'-P-C4' energy: -14.970 flat angles P-C4'-P energy: -10.599 tors. eta vs tors. theta energy: -18.735 Dist. restrs. and SS energy: 0.039 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 57 Temperature: 1.250000 Total energy: -172.293367 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -172.293367 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -172.415228 (E_RNA) where: Base-Base interactions energy: -120.677 where: short stacking energy: -59.333 Base-Backbone interact. energy: -0.096 local terms energy: -51.642935 where: bonds (distance) C4'-P energy: -11.335 bonds (distance) P-C4' energy: -5.905 flat angles C4'-P-C4' energy: -12.105 flat angles P-C4'-P energy: -6.743 tors. eta vs tors. theta energy: -15.556 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: 9, replica: 7 ===================================== Write number: 57 Temperature: 1.300000 Total energy: -144.512448 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -144.512448 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -144.526358 (E_RNA) where: Base-Base interactions energy: -82.678 where: short stacking energy: -39.348 Base-Backbone interact. energy: -0.259 local terms energy: -61.590207 where: bonds (distance) C4'-P energy: -13.626 bonds (distance) P-C4' energy: -15.266 flat angles C4'-P-C4' energy: -12.842 flat angles P-C4'-P energy: -9.752 tors. eta vs tors. theta energy: -10.104 Dist. restrs. and SS energy: 0.014 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 57 Temperature: 1.350000 Total energy: -160.132218 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -160.132218 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -161.372310 (E_RNA) where: Base-Base interactions energy: -97.902 where: short stacking energy: -43.970 Base-Backbone interact. energy: -0.152 local terms energy: -63.318065 where: bonds (distance) C4'-P energy: -14.808 bonds (distance) P-C4' energy: -14.384 flat angles C4'-P-C4' energy: -15.379 flat angles P-C4'-P energy: -7.447 tors. eta vs tors. theta energy: -11.300 Dist. restrs. and SS energy: 1.240 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 58 Temperature: 0.900000 Total energy: -238.201971 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -238.201971 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -238.542782 (E_RNA) where: Base-Base interactions energy: -152.332 where: short stacking energy: -72.483 Base-Backbone interact. energy: -0.101 local terms energy: -86.110099 where: bonds (distance) C4'-P energy: -15.700 bonds (distance) P-C4' energy: -15.573 flat angles C4'-P-C4' energy: -18.637 flat angles P-C4'-P energy: -11.411 tors. eta vs tors. theta energy: -24.790 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: 2, replica: 9 ===================================== Write number: 58 Temperature: 0.950000 Total energy: -244.746787 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -244.746787 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -245.056042 (E_RNA) where: Base-Base interactions energy: -161.766 where: short stacking energy: -71.209 Base-Backbone interact. energy: -0.149 local terms energy: -83.140941 where: bonds (distance) C4'-P energy: -14.691 bonds (distance) P-C4' energy: -17.451 flat angles C4'-P-C4' energy: -17.746 flat angles P-C4'-P energy: -10.537 tors. eta vs tors. theta energy: -22.716 Dist. restrs. and SS energy: 0.309 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 58 Temperature: 1.000000 Total energy: -222.532210 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -222.532210 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -222.963169 (E_RNA) where: Base-Base interactions energy: -158.362 where: short stacking energy: -74.094 Base-Backbone interact. energy: -0.004 local terms energy: -64.597947 where: bonds (distance) C4'-P energy: -11.625 bonds (distance) P-C4' energy: -8.227 flat angles C4'-P-C4' energy: -15.373 flat angles P-C4'-P energy: -7.420 tors. eta vs tors. theta energy: -21.953 Dist. restrs. and SS energy: 0.431 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 58 Temperature: 1.050000 Total energy: -215.124745 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -215.124745 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -215.247221 (E_RNA) where: Base-Base interactions energy: -139.044 where: short stacking energy: -64.363 Base-Backbone interact. energy: -0.006 local terms energy: -76.196619 where: bonds (distance) C4'-P energy: -14.272 bonds (distance) P-C4' energy: -15.170 flat angles C4'-P-C4' energy: -15.568 flat angles P-C4'-P energy: -10.946 tors. eta vs tors. theta energy: -20.241 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: 5, replica: 10 ===================================== Write number: 58 Temperature: 1.100000 Total energy: -206.441354 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -206.441354 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -206.632032 (E_RNA) where: Base-Base interactions energy: -141.996 where: short stacking energy: -57.464 Base-Backbone interact. energy: -1.003 local terms energy: -63.632276 where: bonds (distance) C4'-P energy: -16.224 bonds (distance) P-C4' energy: -18.165 flat angles C4'-P-C4' energy: -4.642 flat angles P-C4'-P energy: -6.389 tors. eta vs tors. theta energy: -18.213 Dist. restrs. and SS energy: 0.191 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 58 Temperature: 1.150000 Total energy: -184.767829 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -184.767829 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -184.786998 (E_RNA) where: Base-Base interactions energy: -115.021 where: short stacking energy: -60.273 Base-Backbone interact. energy: -0.618 local terms energy: -69.148187 where: bonds (distance) C4'-P energy: -12.694 bonds (distance) P-C4' energy: -14.987 flat angles C4'-P-C4' energy: -16.357 flat angles P-C4'-P energy: -10.946 tors. eta vs tors. theta energy: -14.163 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: 7, replica: 1 ===================================== Write number: 58 Temperature: 1.200000 Total energy: -169.776972 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -169.776972 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -169.776972 (E_RNA) where: Base-Base interactions energy: -109.204 where: short stacking energy: -47.765 Base-Backbone interact. energy: -0.160 local terms energy: -60.412519 where: bonds (distance) C4'-P energy: -13.579 bonds (distance) P-C4' energy: -15.958 flat angles C4'-P-C4' energy: -12.150 flat angles P-C4'-P energy: -8.859 tors. eta vs tors. theta energy: -9.866 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: 8, replica: 4 ===================================== Write number: 58 Temperature: 1.250000 Total energy: -178.301315 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -178.301315 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -178.322756 (E_RNA) where: Base-Base interactions energy: -117.303 where: short stacking energy: -50.982 Base-Backbone interact. energy: 1.299 local terms energy: -62.318366 where: bonds (distance) C4'-P energy: -11.167 bonds (distance) P-C4' energy: -14.633 flat angles C4'-P-C4' energy: -15.454 flat angles P-C4'-P energy: -10.243 tors. eta vs tors. theta energy: -10.822 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: 9, replica: 2 ===================================== Write number: 58 Temperature: 1.300000 Total energy: -159.779263 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -159.779263 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -160.047448 (E_RNA) where: Base-Base interactions energy: -107.672 where: short stacking energy: -45.869 Base-Backbone interact. energy: 0.472 local terms energy: -52.847664 where: bonds (distance) C4'-P energy: -10.986 bonds (distance) P-C4' energy: -11.901 flat angles C4'-P-C4' energy: -11.696 flat angles P-C4'-P energy: -8.608 tors. eta vs tors. theta energy: -9.657 Dist. restrs. and SS energy: 0.268 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 58 Temperature: 1.350000 Total energy: -163.786202 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -163.786202 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -164.108450 (E_RNA) where: Base-Base interactions energy: -103.884 where: short stacking energy: -53.894 Base-Backbone interact. energy: -0.025 local terms energy: -60.199100 where: bonds (distance) C4'-P energy: -9.382 bonds (distance) P-C4' energy: -12.750 flat angles C4'-P-C4' energy: -15.457 flat angles P-C4'-P energy: -12.183 tors. eta vs tors. theta energy: -10.428 Dist. restrs. and SS energy: 0.322 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 59 Temperature: 0.900000 Total energy: -236.796628 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -236.796628 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -236.796628 (E_RNA) where: Base-Base interactions energy: -153.654 where: short stacking energy: -72.133 Base-Backbone interact. energy: -0.785 local terms energy: -82.358512 where: bonds (distance) C4'-P energy: -15.969 bonds (distance) P-C4' energy: -14.268 flat angles C4'-P-C4' energy: -16.983 flat angles P-C4'-P energy: -12.613 tors. eta vs tors. theta energy: -22.527 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 59 Temperature: 0.950000 Total energy: -243.416532 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -243.416532 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -243.682881 (E_RNA) where: Base-Base interactions energy: -167.223 where: short stacking energy: -67.206 Base-Backbone interact. energy: -0.034 local terms energy: -76.426217 where: bonds (distance) C4'-P energy: -16.611 bonds (distance) P-C4' energy: -12.070 flat angles C4'-P-C4' energy: -14.945 flat angles P-C4'-P energy: -7.672 tors. eta vs tors. theta energy: -25.128 Dist. restrs. and SS energy: 0.266 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 59 Temperature: 1.000000 Total energy: -236.016760 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -236.016760 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -236.508662 (E_RNA) where: Base-Base interactions energy: -161.146 where: short stacking energy: -61.678 Base-Backbone interact. energy: -0.118 local terms energy: -75.245023 where: bonds (distance) C4'-P energy: -13.310 bonds (distance) P-C4' energy: -14.670 flat angles C4'-P-C4' energy: -16.371 flat angles P-C4'-P energy: -10.913 tors. eta vs tors. theta energy: -19.981 Dist. restrs. and SS energy: 0.492 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 59 Temperature: 1.050000 Total energy: -226.850519 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -226.850519 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -227.016152 (E_RNA) where: Base-Base interactions energy: -149.878 where: short stacking energy: -65.602 Base-Backbone interact. energy: -0.249 local terms energy: -76.889131 where: bonds (distance) C4'-P energy: -13.264 bonds (distance) P-C4' energy: -17.302 flat angles C4'-P-C4' energy: -15.334 flat angles P-C4'-P energy: -12.760 tors. eta vs tors. theta energy: -18.229 Dist. restrs. and SS energy: 0.166 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 59 Temperature: 1.100000 Total energy: -215.183274 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -215.183274 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -215.345889 (E_RNA) where: Base-Base interactions energy: -135.153 where: short stacking energy: -54.523 Base-Backbone interact. energy: -1.772 local terms energy: -78.421269 where: bonds (distance) C4'-P energy: -12.876 bonds (distance) P-C4' energy: -18.386 flat angles C4'-P-C4' energy: -15.886 flat angles P-C4'-P energy: -11.236 tors. eta vs tors. theta energy: -20.037 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: 6, replica: 1 ===================================== Write number: 59 Temperature: 1.150000 Total energy: -175.996724 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -175.996724 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -176.078481 (E_RNA) where: Base-Base interactions energy: -113.838 where: short stacking energy: -58.115 Base-Backbone interact. energy: 1.151 local terms energy: -63.391514 where: bonds (distance) C4'-P energy: -12.217 bonds (distance) P-C4' energy: -15.226 flat angles C4'-P-C4' energy: -11.190 flat angles P-C4'-P energy: -10.277 tors. eta vs tors. theta energy: -14.481 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: 7, replica: 5 ===================================== Write number: 59 Temperature: 1.200000 Total energy: -200.223963 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -200.223963 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -200.449722 (E_RNA) where: Base-Base interactions energy: -134.897 where: short stacking energy: -60.040 Base-Backbone interact. energy: -0.654 local terms energy: -64.898526 where: bonds (distance) C4'-P energy: -10.028 bonds (distance) P-C4' energy: -14.187 flat angles C4'-P-C4' energy: -14.908 flat angles P-C4'-P energy: -9.422 tors. eta vs tors. theta energy: -16.353 Dist. restrs. and SS energy: 0.226 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 59 Temperature: 1.250000 Total energy: -175.699475 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -175.699475 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -176.035611 (E_RNA) where: Base-Base interactions energy: -111.392 where: short stacking energy: -48.581 Base-Backbone interact. energy: -0.964 local terms energy: -63.679433 where: bonds (distance) C4'-P energy: -10.528 bonds (distance) P-C4' energy: -13.676 flat angles C4'-P-C4' energy: -14.971 flat angles P-C4'-P energy: -10.751 tors. eta vs tors. theta energy: -13.754 Dist. restrs. and SS energy: 0.336 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 59 Temperature: 1.300000 Total energy: -173.775632 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -173.775632 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -173.775632 (E_RNA) where: Base-Base interactions energy: -106.337 where: short stacking energy: -53.342 Base-Backbone interact. energy: -0.081 local terms energy: -67.358339 where: bonds (distance) C4'-P energy: -16.545 bonds (distance) P-C4' energy: -14.395 flat angles C4'-P-C4' energy: -10.208 flat angles P-C4'-P energy: -10.904 tors. eta vs tors. theta energy: -15.307 Dist. restrs. and SS energy: -0.000 (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: 59 Temperature: 1.350000 Total energy: -164.629044 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -164.629044 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -164.847035 (E_RNA) where: Base-Base interactions energy: -108.335 where: short stacking energy: -51.253 Base-Backbone interact. energy: 0.707 local terms energy: -57.218923 where: bonds (distance) C4'-P energy: -14.106 bonds (distance) P-C4' energy: -13.582 flat angles C4'-P-C4' energy: -8.216 flat angles P-C4'-P energy: -10.133 tors. eta vs tors. theta energy: -11.182 Dist. restrs. and SS energy: 0.218 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 60 Temperature: 0.900000 Total energy: -241.654155 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -241.654155 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -241.676747 (E_RNA) where: Base-Base interactions energy: -163.224 where: short stacking energy: -67.848 Base-Backbone interact. energy: -0.656 local terms energy: -77.796774 where: bonds (distance) C4'-P energy: -12.798 bonds (distance) P-C4' energy: -14.334 flat angles C4'-P-C4' energy: -18.212 flat angles P-C4'-P energy: -9.627 tors. eta vs tors. theta energy: -22.826 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: 2, replica: 8 ===================================== Write number: 60 Temperature: 0.950000 Total energy: -247.513919 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -247.513919 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -247.524902 (E_RNA) where: Base-Base interactions energy: -172.079 where: short stacking energy: -69.857 Base-Backbone interact. energy: -0.668 local terms energy: -74.777921 where: bonds (distance) C4'-P energy: -14.506 bonds (distance) P-C4' energy: -14.312 flat angles C4'-P-C4' energy: -13.104 flat angles P-C4'-P energy: -9.234 tors. eta vs tors. theta energy: -23.622 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: 3 ===================================== Write number: 60 Temperature: 1.000000 Total energy: -240.662674 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -240.662674 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -241.399833 (E_RNA) where: Base-Base interactions energy: -157.544 where: short stacking energy: -67.981 Base-Backbone interact. energy: -0.003 local terms energy: -83.852868 where: bonds (distance) C4'-P energy: -15.670 bonds (distance) P-C4' energy: -15.609 flat angles C4'-P-C4' energy: -16.151 flat angles P-C4'-P energy: -13.934 tors. eta vs tors. theta energy: -22.490 Dist. restrs. and SS energy: 0.737 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 60 Temperature: 1.050000 Total energy: -232.747170 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -232.747170 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -233.126306 (E_RNA) where: Base-Base interactions energy: -156.565 where: short stacking energy: -66.097 Base-Backbone interact. energy: -0.256 local terms energy: -76.305414 where: bonds (distance) C4'-P energy: -16.854 bonds (distance) P-C4' energy: -17.393 flat angles C4'-P-C4' energy: -12.511 flat angles P-C4'-P energy: -6.148 tors. eta vs tors. theta energy: -23.399 Dist. restrs. and SS energy: 0.379 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 60 Temperature: 1.100000 Total energy: -213.782415 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -213.782415 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -214.359309 (E_RNA) where: Base-Base interactions energy: -138.371 where: short stacking energy: -59.524 Base-Backbone interact. energy: -0.396 local terms energy: -75.591646 where: bonds (distance) C4'-P energy: -17.525 bonds (distance) P-C4' energy: -18.233 flat angles C4'-P-C4' energy: -15.771 flat angles P-C4'-P energy: -9.688 tors. eta vs tors. theta energy: -14.375 Dist. restrs. and SS energy: 0.577 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 60 Temperature: 1.150000 Total energy: -175.635093 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -175.635093 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -175.703138 (E_RNA) where: Base-Base interactions energy: -116.072 where: short stacking energy: -48.160 Base-Backbone interact. energy: -0.089 local terms energy: -59.542594 where: bonds (distance) C4'-P energy: -12.192 bonds (distance) P-C4' energy: -16.177 flat angles C4'-P-C4' energy: -10.492 flat angles P-C4'-P energy: -7.772 tors. eta vs tors. theta energy: -12.910 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: 7, replica: 5 ===================================== Write number: 60 Temperature: 1.200000 Total energy: -194.124403 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -194.124403 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -194.271463 (E_RNA) where: Base-Base interactions energy: -126.239 where: short stacking energy: -52.691 Base-Backbone interact. energy: 0.684 local terms energy: -68.716835 where: bonds (distance) C4'-P energy: -15.591 bonds (distance) P-C4' energy: -16.449 flat angles C4'-P-C4' energy: -13.482 flat angles P-C4'-P energy: -8.813 tors. eta vs tors. theta energy: -14.382 Dist. restrs. and SS energy: 0.147 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 60 Temperature: 1.250000 Total energy: -183.398091 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -183.398091 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -183.796305 (E_RNA) where: Base-Base interactions energy: -118.234 where: short stacking energy: -59.117 Base-Backbone interact. energy: -0.687 local terms energy: -64.876051 where: bonds (distance) C4'-P energy: -15.172 bonds (distance) P-C4' energy: -9.744 flat angles C4'-P-C4' energy: -14.940 flat angles P-C4'-P energy: -8.703 tors. eta vs tors. theta energy: -16.316 Dist. restrs. and SS energy: 0.398 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 60 Temperature: 1.300000 Total energy: -183.966449 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -183.966449 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -183.968675 (E_RNA) where: Base-Base interactions energy: -126.600 where: short stacking energy: -66.102 Base-Backbone interact. energy: -0.098 local terms energy: -57.270834 where: bonds (distance) C4'-P energy: -8.870 bonds (distance) P-C4' energy: -7.168 flat angles C4'-P-C4' energy: -15.312 flat angles P-C4'-P energy: -9.918 tors. eta vs tors. theta energy: -16.004 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: 60 Temperature: 1.350000 Total energy: -167.200775 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -167.200775 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -167.200775 (E_RNA) where: Base-Base interactions energy: -107.098 where: short stacking energy: -46.378 Base-Backbone interact. energy: 0.244 local terms energy: -60.347017 where: bonds (distance) C4'-P energy: -15.714 bonds (distance) P-C4' energy: -14.508 flat angles C4'-P-C4' energy: -10.189 flat angles P-C4'-P energy: -6.267 tors. eta vs tors. theta energy: -13.669 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: 1, replica: 9 ===================================== Write number: 61 Temperature: 0.900000 Total energy: -241.513414 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -241.513414 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -241.623913 (E_RNA) where: Base-Base interactions energy: -159.555 where: short stacking energy: -73.828 Base-Backbone interact. energy: -0.472 local terms energy: -81.596298 where: bonds (distance) C4'-P energy: -17.499 bonds (distance) P-C4' energy: -17.840 flat angles C4'-P-C4' energy: -16.749 flat angles P-C4'-P energy: -8.990 tors. eta vs tors. theta energy: -20.518 Dist. restrs. and SS energy: 0.110 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 61 Temperature: 0.950000 Total energy: -227.846029 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -227.846029 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -228.114378 (E_RNA) where: Base-Base interactions energy: -163.796 where: short stacking energy: -67.874 Base-Backbone interact. energy: -0.437 local terms energy: -63.881417 where: bonds (distance) C4'-P energy: -13.609 bonds (distance) P-C4' energy: -12.202 flat angles C4'-P-C4' energy: -11.714 flat angles P-C4'-P energy: -9.316 tors. eta vs tors. theta energy: -17.040 Dist. restrs. and SS energy: 0.268 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 61 Temperature: 1.000000 Total energy: -236.246952 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -236.246952 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -236.702157 (E_RNA) where: Base-Base interactions energy: -162.437 where: short stacking energy: -71.720 Base-Backbone interact. energy: -0.017 local terms energy: -74.248180 where: bonds (distance) C4'-P energy: -15.030 bonds (distance) P-C4' energy: -15.930 flat angles C4'-P-C4' energy: -14.124 flat angles P-C4'-P energy: -8.077 tors. eta vs tors. theta energy: -21.088 Dist. restrs. and SS energy: 0.455 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 61 Temperature: 1.050000 Total energy: -229.056433 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -229.056433 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -229.532581 (E_RNA) where: Base-Base interactions energy: -149.377 where: short stacking energy: -67.048 Base-Backbone interact. energy: -0.491 local terms energy: -79.665225 where: bonds (distance) C4'-P energy: -15.704 bonds (distance) P-C4' energy: -12.609 flat angles C4'-P-C4' energy: -15.154 flat angles P-C4'-P energy: -12.972 tors. eta vs tors. theta energy: -23.226 Dist. restrs. and SS energy: 0.476 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 61 Temperature: 1.100000 Total energy: -215.501810 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -215.501810 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -216.232332 (E_RNA) where: Base-Base interactions energy: -140.547 where: short stacking energy: -67.742 Base-Backbone interact. energy: -0.682 local terms energy: -75.003326 where: bonds (distance) C4'-P energy: -14.783 bonds (distance) P-C4' energy: -14.249 flat angles C4'-P-C4' energy: -17.683 flat angles P-C4'-P energy: -10.860 tors. eta vs tors. theta energy: -17.428 Dist. restrs. and SS energy: 0.731 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 61 Temperature: 1.150000 Total energy: -220.094201 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -220.094201 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -220.376869 (E_RNA) where: Base-Base interactions energy: -141.648 where: short stacking energy: -56.629 Base-Backbone interact. energy: -0.080 local terms energy: -78.649097 where: bonds (distance) C4'-P energy: -12.854 bonds (distance) P-C4' energy: -18.143 flat angles C4'-P-C4' energy: -16.164 flat angles P-C4'-P energy: -12.274 tors. eta vs tors. theta energy: -19.214 Dist. restrs. and SS energy: 0.283 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 61 Temperature: 1.200000 Total energy: -175.550457 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -175.550457 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -175.550457 (E_RNA) where: Base-Base interactions energy: -123.632 where: short stacking energy: -53.753 Base-Backbone interact. energy: -0.715 local terms energy: -51.202866 where: bonds (distance) C4'-P energy: -13.403 bonds (distance) P-C4' energy: -4.463 flat angles C4'-P-C4' energy: -15.744 flat angles P-C4'-P energy: -5.966 tors. eta vs tors. theta energy: -11.627 Dist. restrs. and SS energy: 0.000 (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: 61 Temperature: 1.250000 Total energy: -163.564209 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -163.564209 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -163.595747 (E_RNA) where: Base-Base interactions energy: -93.868 where: short stacking energy: -47.639 Base-Backbone interact. energy: -0.753 local terms energy: -68.975315 where: bonds (distance) C4'-P energy: -9.343 bonds (distance) P-C4' energy: -18.898 flat angles C4'-P-C4' energy: -14.812 flat angles P-C4'-P energy: -12.575 tors. eta vs tors. theta energy: -13.347 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: 9, replica: 2 ===================================== Write number: 61 Temperature: 1.300000 Total energy: -161.443178 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -161.443178 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -161.526378 (E_RNA) where: Base-Base interactions energy: -99.413 where: short stacking energy: -42.834 Base-Backbone interact. energy: -1.243 local terms energy: -60.870443 where: bonds (distance) C4'-P energy: -14.148 bonds (distance) P-C4' energy: -11.981 flat angles C4'-P-C4' energy: -14.915 flat angles P-C4'-P energy: -9.928 tors. eta vs tors. theta energy: -9.898 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: 10, replica: 7 ===================================== Write number: 61 Temperature: 1.350000 Total energy: -152.649574 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -152.649574 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -152.685927 (E_RNA) where: Base-Base interactions energy: -96.938 where: short stacking energy: -39.938 Base-Backbone interact. energy: -0.858 local terms energy: -54.890644 where: bonds (distance) C4'-P energy: -9.961 bonds (distance) P-C4' energy: -15.975 flat angles C4'-P-C4' energy: -10.808 flat angles P-C4'-P energy: -10.318 tors. eta vs tors. theta energy: -7.828 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: 1, replica: 9 ===================================== Write number: 62 Temperature: 0.900000 Total energy: -241.305382 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -241.305382 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -241.923405 (E_RNA) where: Base-Base interactions energy: -164.144 where: short stacking energy: -65.141 Base-Backbone interact. energy: -0.003 local terms energy: -77.776781 where: bonds (distance) C4'-P energy: -15.707 bonds (distance) P-C4' energy: -16.424 flat angles C4'-P-C4' energy: -16.661 flat angles P-C4'-P energy: -11.677 tors. eta vs tors. theta energy: -17.308 Dist. restrs. and SS energy: 0.618 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 62 Temperature: 0.950000 Total energy: -234.969003 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -234.969003 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -235.154624 (E_RNA) where: Base-Base interactions energy: -157.153 where: short stacking energy: -75.361 Base-Backbone interact. energy: -0.595 local terms energy: -77.407564 where: bonds (distance) C4'-P energy: -13.344 bonds (distance) P-C4' energy: -15.797 flat angles C4'-P-C4' energy: -16.211 flat angles P-C4'-P energy: -9.316 tors. eta vs tors. theta energy: -22.739 Dist. restrs. and SS energy: 0.186 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 62 Temperature: 1.000000 Total energy: -227.676575 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -227.676575 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -227.799937 (E_RNA) where: Base-Base interactions energy: -150.447 where: short stacking energy: -63.355 Base-Backbone interact. energy: -0.820 local terms energy: -76.532752 where: bonds (distance) C4'-P energy: -11.843 bonds (distance) P-C4' energy: -15.163 flat angles C4'-P-C4' energy: -15.870 flat angles P-C4'-P energy: -13.520 tors. eta vs tors. theta energy: -20.136 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: 4, replica: 3 ===================================== Write number: 62 Temperature: 1.050000 Total energy: -227.675968 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -227.675968 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -227.733488 (E_RNA) where: Base-Base interactions energy: -150.407 where: short stacking energy: -67.724 Base-Backbone interact. energy: -0.306 local terms energy: -77.020494 where: bonds (distance) C4'-P energy: -14.428 bonds (distance) P-C4' energy: -13.543 flat angles C4'-P-C4' energy: -17.543 flat angles P-C4'-P energy: -8.350 tors. eta vs tors. theta energy: -23.157 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: 5 ===================================== Write number: 62 Temperature: 1.100000 Total energy: -233.392939 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -233.392939 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -233.569739 (E_RNA) where: Base-Base interactions energy: -153.587 where: short stacking energy: -68.598 Base-Backbone interact. energy: -2.066 local terms energy: -77.916653 where: bonds (distance) C4'-P energy: -13.210 bonds (distance) P-C4' energy: -14.483 flat angles C4'-P-C4' energy: -14.094 flat angles P-C4'-P energy: -13.820 tors. eta vs tors. theta energy: -22.310 Dist. restrs. and SS energy: 0.177 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 62 Temperature: 1.150000 Total energy: -214.443484 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -214.443484 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -215.251934 (E_RNA) where: Base-Base interactions energy: -137.170 where: short stacking energy: -60.512 Base-Backbone interact. energy: -0.706 local terms energy: -77.375465 where: bonds (distance) C4'-P energy: -15.280 bonds (distance) P-C4' energy: -15.441 flat angles C4'-P-C4' energy: -16.775 flat angles P-C4'-P energy: -12.066 tors. eta vs tors. theta energy: -17.813 Dist. restrs. and SS energy: 0.808 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 62 Temperature: 1.200000 Total energy: -167.036465 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -167.036465 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -167.045866 (E_RNA) where: Base-Base interactions energy: -105.378 where: short stacking energy: -53.465 Base-Backbone interact. energy: -0.623 local terms energy: -61.044215 where: bonds (distance) C4'-P energy: -8.205 bonds (distance) P-C4' energy: -13.134 flat angles C4'-P-C4' energy: -16.215 flat angles P-C4'-P energy: -9.205 tors. eta vs tors. theta energy: -14.285 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: 8, replica: 1 ===================================== Write number: 62 Temperature: 1.250000 Total energy: -163.096946 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -163.096946 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -163.244592 (E_RNA) where: Base-Base interactions energy: -94.801 where: short stacking energy: -52.447 Base-Backbone interact. energy: -0.048 local terms energy: -68.396000 where: bonds (distance) C4'-P energy: -16.113 bonds (distance) P-C4' energy: -13.874 flat angles C4'-P-C4' energy: -14.680 flat angles P-C4'-P energy: -9.116 tors. eta vs tors. theta energy: -14.613 Dist. restrs. and SS energy: 0.148 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 62 Temperature: 1.300000 Total energy: -153.057631 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -153.057631 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -153.057631 (E_RNA) where: Base-Base interactions energy: -93.769 where: short stacking energy: -38.866 Base-Backbone interact. energy: -0.146 local terms energy: -59.142538 where: bonds (distance) C4'-P energy: -13.584 bonds (distance) P-C4' energy: -12.229 flat angles C4'-P-C4' energy: -14.693 flat angles P-C4'-P energy: -11.791 tors. eta vs tors. theta energy: -6.845 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: 10, replica: 2 ===================================== Write number: 62 Temperature: 1.350000 Total energy: -159.622859 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -159.622859 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -160.281771 (E_RNA) where: Base-Base interactions energy: -104.915 where: short stacking energy: -48.043 Base-Backbone interact. energy: -0.028 local terms energy: -55.338500 where: bonds (distance) C4'-P energy: -14.738 bonds (distance) P-C4' energy: -10.670 flat angles C4'-P-C4' energy: -15.169 flat angles P-C4'-P energy: -7.938 tors. eta vs tors. theta energy: -6.823 Dist. restrs. and SS energy: 0.659 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 63 Temperature: 0.900000 Total energy: -243.922588 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -243.922588 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -244.370161 (E_RNA) where: Base-Base interactions energy: -165.591 where: short stacking energy: -74.883 Base-Backbone interact. energy: -0.125 local terms energy: -78.654732 where: bonds (distance) C4'-P energy: -14.553 bonds (distance) P-C4' energy: -17.809 flat angles C4'-P-C4' energy: -16.573 flat angles P-C4'-P energy: -9.405 tors. eta vs tors. theta energy: -20.315 Dist. restrs. and SS energy: 0.448 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 63 Temperature: 0.950000 Total energy: -240.964933 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -240.964933 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -241.392084 (E_RNA) where: Base-Base interactions energy: -160.556 where: short stacking energy: -62.977 Base-Backbone interact. energy: -0.125 local terms energy: -80.710415 where: bonds (distance) C4'-P energy: -16.684 bonds (distance) P-C4' energy: -13.149 flat angles C4'-P-C4' energy: -16.526 flat angles P-C4'-P energy: -12.086 tors. eta vs tors. theta energy: -22.266 Dist. restrs. and SS energy: 0.427 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 63 Temperature: 1.000000 Total energy: -222.323855 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -222.323855 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -222.339455 (E_RNA) where: Base-Base interactions energy: -141.305 where: short stacking energy: -73.257 Base-Backbone interact. energy: -0.885 local terms energy: -80.150017 where: bonds (distance) C4'-P energy: -15.779 bonds (distance) P-C4' energy: -13.120 flat angles C4'-P-C4' energy: -18.851 flat angles P-C4'-P energy: -11.400 tors. eta vs tors. theta energy: -21.000 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: 5 ===================================== Write number: 63 Temperature: 1.050000 Total energy: -224.632742 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -224.632742 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -224.756014 (E_RNA) where: Base-Base interactions energy: -144.890 where: short stacking energy: -58.479 Base-Backbone interact. energy: -0.007 local terms energy: -79.859391 where: bonds (distance) C4'-P energy: -15.297 bonds (distance) P-C4' energy: -17.086 flat angles C4'-P-C4' energy: -16.937 flat angles P-C4'-P energy: -13.516 tors. eta vs tors. theta energy: -17.024 Dist. restrs. and SS energy: 0.123 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 63 Temperature: 1.100000 Total energy: -218.982659 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -218.982659 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -219.250090 (E_RNA) where: Base-Base interactions energy: -147.015 where: short stacking energy: -69.125 Base-Backbone interact. energy: -0.307 local terms energy: -71.928372 where: bonds (distance) C4'-P energy: -12.417 bonds (distance) P-C4' energy: -14.669 flat angles C4'-P-C4' energy: -16.083 flat angles P-C4'-P energy: -7.588 tors. eta vs tors. theta energy: -21.172 Dist. restrs. and SS energy: 0.267 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 63 Temperature: 1.150000 Total energy: -180.282765 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -180.282765 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -180.835099 (E_RNA) where: Base-Base interactions energy: -122.897 where: short stacking energy: -46.931 Base-Backbone interact. energy: -1.060 local terms energy: -56.877356 where: bonds (distance) C4'-P energy: -15.654 bonds (distance) P-C4' energy: -8.950 flat angles C4'-P-C4' energy: -9.739 flat angles P-C4'-P energy: -12.610 tors. eta vs tors. theta energy: -9.924 Dist. restrs. and SS energy: 0.552 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 63 Temperature: 1.200000 Total energy: -204.659655 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -204.659655 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -204.991861 (E_RNA) where: Base-Base interactions energy: -132.142 where: short stacking energy: -60.723 Base-Backbone interact. energy: -0.229 local terms energy: -72.620792 where: bonds (distance) C4'-P energy: -14.476 bonds (distance) P-C4' energy: -9.245 flat angles C4'-P-C4' energy: -16.126 flat angles P-C4'-P energy: -11.327 tors. eta vs tors. theta energy: -21.447 Dist. restrs. and SS energy: 0.332 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 63 Temperature: 1.250000 Total energy: -161.960382 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -161.960382 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -162.249478 (E_RNA) where: Base-Base interactions energy: -92.689 where: short stacking energy: -51.725 Base-Backbone interact. energy: 0.943 local terms energy: -70.503104 where: bonds (distance) C4'-P energy: -14.984 bonds (distance) P-C4' energy: -16.061 flat angles C4'-P-C4' energy: -15.566 flat angles P-C4'-P energy: -13.734 tors. eta vs tors. theta energy: -10.158 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: 9, replica: 1 ===================================== Write number: 63 Temperature: 1.300000 Total energy: -157.104870 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -157.104870 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -157.132397 (E_RNA) where: Base-Base interactions energy: -95.591 where: short stacking energy: -39.580 Base-Backbone interact. energy: -0.042 local terms energy: -61.499741 where: bonds (distance) C4'-P energy: -15.625 bonds (distance) P-C4' energy: -10.821 flat angles C4'-P-C4' energy: -14.808 flat angles P-C4'-P energy: -11.747 tors. eta vs tors. theta energy: -8.498 Dist. restrs. and SS energy: 0.028 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 63 Temperature: 1.350000 Total energy: -162.121221 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -162.121221 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -162.150795 (E_RNA) where: Base-Base interactions energy: -105.705 where: short stacking energy: -47.730 Base-Backbone interact. energy: -0.533 local terms energy: -55.912347 where: bonds (distance) C4'-P energy: -14.387 bonds (distance) P-C4' energy: -14.125 flat angles C4'-P-C4' energy: -7.780 flat angles P-C4'-P energy: -7.865 tors. eta vs tors. theta energy: -11.754 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: 1, replica: 6 ===================================== Write number: 64 Temperature: 0.900000 Total energy: -254.975820 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -254.975820 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -255.872160 (E_RNA) where: Base-Base interactions energy: -171.255 where: short stacking energy: -70.484 Base-Backbone interact. energy: -0.011 local terms energy: -84.606378 where: bonds (distance) C4'-P energy: -16.154 bonds (distance) P-C4' energy: -16.301 flat angles C4'-P-C4' energy: -16.880 flat angles P-C4'-P energy: -13.809 tors. eta vs tors. theta energy: -21.462 Dist. restrs. and SS energy: 0.896 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 64 Temperature: 0.950000 Total energy: -241.573603 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -241.573603 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -241.982439 (E_RNA) where: Base-Base interactions energy: -165.962 where: short stacking energy: -75.257 Base-Backbone interact. energy: -0.075 local terms energy: -75.945401 where: bonds (distance) C4'-P energy: -11.053 bonds (distance) P-C4' energy: -15.966 flat angles C4'-P-C4' energy: -16.599 flat angles P-C4'-P energy: -10.344 tors. eta vs tors. theta energy: -21.984 Dist. restrs. and SS energy: 0.409 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 64 Temperature: 1.000000 Total energy: -229.950324 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -229.950324 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -230.325387 (E_RNA) where: Base-Base interactions energy: -161.456 where: short stacking energy: -71.094 Base-Backbone interact. energy: -0.002 local terms energy: -68.866743 where: bonds (distance) C4'-P energy: -11.204 bonds (distance) P-C4' energy: -11.784 flat angles C4'-P-C4' energy: -16.186 flat angles P-C4'-P energy: -7.813 tors. eta vs tors. theta energy: -21.880 Dist. restrs. and SS energy: 0.375 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 64 Temperature: 1.050000 Total energy: -207.158992 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -207.158992 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -207.427330 (E_RNA) where: Base-Base interactions energy: -133.672 where: short stacking energy: -57.566 Base-Backbone interact. energy: -0.020 local terms energy: -73.735797 where: bonds (distance) C4'-P energy: -16.701 bonds (distance) P-C4' energy: -11.846 flat angles C4'-P-C4' energy: -16.273 flat angles P-C4'-P energy: -12.058 tors. eta vs tors. theta energy: -16.858 Dist. restrs. and SS energy: 0.268 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 64 Temperature: 1.100000 Total energy: -223.897941 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -223.897941 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -224.484187 (E_RNA) where: Base-Base interactions energy: -151.215 where: short stacking energy: -63.939 Base-Backbone interact. energy: -0.008 local terms energy: -73.261991 where: bonds (distance) C4'-P energy: -13.717 bonds (distance) P-C4' energy: -13.313 flat angles C4'-P-C4' energy: -15.957 flat angles P-C4'-P energy: -9.422 tors. eta vs tors. theta energy: -20.853 Dist. restrs. and SS energy: 0.586 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 64 Temperature: 1.150000 Total energy: -179.126921 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -179.126921 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -179.145843 (E_RNA) where: Base-Base interactions energy: -106.277 where: short stacking energy: -50.752 Base-Backbone interact. energy: -0.802 local terms energy: -72.066778 where: bonds (distance) C4'-P energy: -15.566 bonds (distance) P-C4' energy: -13.064 flat angles C4'-P-C4' energy: -17.162 flat angles P-C4'-P energy: -9.581 tors. eta vs tors. theta energy: -16.694 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: 10 ===================================== Write number: 64 Temperature: 1.200000 Total energy: -223.066271 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -223.066271 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -223.066271 (E_RNA) where: Base-Base interactions energy: -148.634 where: short stacking energy: -63.095 Base-Backbone interact. energy: -0.147 local terms energy: -74.284947 where: bonds (distance) C4'-P energy: -14.871 bonds (distance) P-C4' energy: -13.769 flat angles C4'-P-C4' energy: -18.566 flat angles P-C4'-P energy: -9.605 tors. eta vs tors. theta energy: -17.474 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: 8, replica: 7 ===================================== Write number: 64 Temperature: 1.250000 Total energy: -150.532060 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -150.532060 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -150.556212 (E_RNA) where: Base-Base interactions energy: -96.715 where: short stacking energy: -43.429 Base-Backbone interact. energy: -0.253 local terms energy: -53.588367 where: bonds (distance) C4'-P energy: -12.610 bonds (distance) P-C4' energy: -10.898 flat angles C4'-P-C4' energy: -6.835 flat angles P-C4'-P energy: -14.737 tors. eta vs tors. theta energy: -8.509 Dist. restrs. and SS energy: 0.024 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 64 Temperature: 1.300000 Total energy: -154.921441 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -154.921441 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -154.940156 (E_RNA) where: Base-Base interactions energy: -94.589 where: short stacking energy: -41.989 Base-Backbone interact. energy: -0.379 local terms energy: -59.972328 where: bonds (distance) C4'-P energy: -12.273 bonds (distance) P-C4' energy: -15.874 flat angles C4'-P-C4' energy: -12.851 flat angles P-C4'-P energy: -11.852 tors. eta vs tors. theta energy: -7.122 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: 64 Temperature: 1.350000 Total energy: -156.057259 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -156.057259 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -156.091005 (E_RNA) where: Base-Base interactions energy: -102.380 where: short stacking energy: -45.930 Base-Backbone interact. energy: 0.281 local terms energy: -53.992715 where: bonds (distance) C4'-P energy: -9.076 bonds (distance) P-C4' energy: -16.766 flat angles C4'-P-C4' energy: -9.676 flat angles P-C4'-P energy: -5.870 tors. eta vs tors. theta energy: -12.605 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: 1, replica: 6 ===================================== Write number: 65 Temperature: 0.900000 Total energy: -249.504445 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -249.504445 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -249.714786 (E_RNA) where: Base-Base interactions energy: -165.187 where: short stacking energy: -70.979 Base-Backbone interact. energy: 0.109 local terms energy: -84.636184 where: bonds (distance) C4'-P energy: -13.386 bonds (distance) P-C4' energy: -19.073 flat angles C4'-P-C4' energy: -16.985 flat angles P-C4'-P energy: -11.362 tors. eta vs tors. theta energy: -23.830 Dist. restrs. and SS energy: 0.210 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 65 Temperature: 0.950000 Total energy: -244.287858 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -244.287858 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -244.502776 (E_RNA) where: Base-Base interactions energy: -161.239 where: short stacking energy: -63.092 Base-Backbone interact. energy: -1.181 local terms energy: -82.083139 where: bonds (distance) C4'-P energy: -16.156 bonds (distance) P-C4' energy: -17.234 flat angles C4'-P-C4' energy: -12.867 flat angles P-C4'-P energy: -12.652 tors. eta vs tors. theta energy: -23.175 Dist. restrs. and SS energy: 0.215 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 65 Temperature: 1.000000 Total energy: -235.273312 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -235.273312 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -235.807967 (E_RNA) where: Base-Base interactions energy: -157.626 where: short stacking energy: -73.361 Base-Backbone interact. energy: -0.016 local terms energy: -78.165736 where: bonds (distance) C4'-P energy: -16.681 bonds (distance) P-C4' energy: -16.396 flat angles C4'-P-C4' energy: -13.396 flat angles P-C4'-P energy: -12.851 tors. eta vs tors. theta energy: -18.842 Dist. restrs. and SS energy: 0.535 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 65 Temperature: 1.050000 Total energy: -230.219664 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -230.219664 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -230.661651 (E_RNA) where: Base-Base interactions energy: -152.741 where: short stacking energy: -68.872 Base-Backbone interact. energy: -0.936 local terms energy: -76.984530 where: bonds (distance) C4'-P energy: -14.603 bonds (distance) P-C4' energy: -18.632 flat angles C4'-P-C4' energy: -14.329 flat angles P-C4'-P energy: -10.269 tors. eta vs tors. theta energy: -19.151 Dist. restrs. and SS energy: 0.442 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 65 Temperature: 1.100000 Total energy: -222.506428 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -222.506428 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -222.861481 (E_RNA) where: Base-Base interactions energy: -147.002 where: short stacking energy: -71.366 Base-Backbone interact. energy: -0.008 local terms energy: -75.851408 where: bonds (distance) C4'-P energy: -11.196 bonds (distance) P-C4' energy: -13.499 flat angles C4'-P-C4' energy: -17.367 flat angles P-C4'-P energy: -10.981 tors. eta vs tors. theta energy: -22.809 Dist. restrs. and SS energy: 0.355 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 65 Temperature: 1.150000 Total energy: -176.035407 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -176.035407 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -176.035407 (E_RNA) where: Base-Base interactions energy: -104.151 where: short stacking energy: -51.238 Base-Backbone interact. energy: -0.435 local terms energy: -71.449317 where: bonds (distance) C4'-P energy: -11.812 bonds (distance) P-C4' energy: -16.396 flat angles C4'-P-C4' energy: -18.978 flat angles P-C4'-P energy: -9.278 tors. eta vs tors. theta energy: -14.986 Dist. restrs. and SS energy: -0.000 (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: 65 Temperature: 1.200000 Total energy: -195.914279 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -195.914279 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -196.385445 (E_RNA) where: Base-Base interactions energy: -128.646 where: short stacking energy: -58.612 Base-Backbone interact. energy: -0.792 local terms energy: -66.946671 where: bonds (distance) C4'-P energy: -11.899 bonds (distance) P-C4' energy: -11.393 flat angles C4'-P-C4' energy: -15.802 flat angles P-C4'-P energy: -11.831 tors. eta vs tors. theta energy: -16.021 Dist. restrs. and SS energy: 0.471 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 65 Temperature: 1.250000 Total energy: -170.000695 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -170.000695 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -170.066662 (E_RNA) where: Base-Base interactions energy: -104.779 where: short stacking energy: -50.830 Base-Backbone interact. energy: -0.191 local terms energy: -65.095946 where: bonds (distance) C4'-P energy: -13.783 bonds (distance) P-C4' energy: -13.331 flat angles C4'-P-C4' energy: -12.456 flat angles P-C4'-P energy: -12.318 tors. eta vs tors. theta energy: -13.208 Dist. restrs. and SS energy: 0.066 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 65 Temperature: 1.300000 Total energy: -171.393347 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -171.393347 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -171.406798 (E_RNA) where: Base-Base interactions energy: -109.255 where: short stacking energy: -53.595 Base-Backbone interact. energy: 3.414 local terms energy: -65.564874 where: bonds (distance) C4'-P energy: -17.509 bonds (distance) P-C4' energy: -12.873 flat angles C4'-P-C4' energy: -12.941 flat angles P-C4'-P energy: -8.276 tors. eta vs tors. theta energy: -13.965 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: 1 ===================================== Write number: 65 Temperature: 1.350000 Total energy: -150.832610 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -150.832610 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -150.903742 (E_RNA) where: Base-Base interactions energy: -86.534 where: short stacking energy: -41.526 Base-Backbone interact. energy: -1.145 local terms energy: -63.224558 where: bonds (distance) C4'-P energy: -17.993 bonds (distance) P-C4' energy: -11.299 flat angles C4'-P-C4' energy: -15.385 flat angles P-C4'-P energy: -11.749 tors. eta vs tors. theta energy: -6.799 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: 1, replica: 5 ===================================== Write number: 66 Temperature: 0.900000 Total energy: -251.595478 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -251.595478 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -251.800107 (E_RNA) where: Base-Base interactions energy: -160.982 where: short stacking energy: -74.712 Base-Backbone interact. energy: -4.310 local terms energy: -86.508123 where: bonds (distance) C4'-P energy: -16.734 bonds (distance) P-C4' energy: -17.312 flat angles C4'-P-C4' energy: -17.541 flat angles P-C4'-P energy: -10.765 tors. eta vs tors. theta energy: -24.156 Dist. restrs. and SS energy: 0.205 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 66 Temperature: 0.950000 Total energy: -241.818994 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -241.818994 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -241.848419 (E_RNA) where: Base-Base interactions energy: -160.475 where: short stacking energy: -62.442 Base-Backbone interact. energy: -0.593 local terms energy: -80.779758 where: bonds (distance) C4'-P energy: -14.392 bonds (distance) P-C4' energy: -17.358 flat angles C4'-P-C4' energy: -15.893 flat angles P-C4'-P energy: -12.787 tors. eta vs tors. theta energy: -20.350 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: 9 ===================================== Write number: 66 Temperature: 1.000000 Total energy: -239.268339 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -239.268339 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -239.528960 (E_RNA) where: Base-Base interactions energy: -163.038 where: short stacking energy: -69.768 Base-Backbone interact. energy: -0.799 local terms energy: -75.692137 where: bonds (distance) C4'-P energy: -12.554 bonds (distance) P-C4' energy: -15.233 flat angles C4'-P-C4' energy: -16.602 flat angles P-C4'-P energy: -10.053 tors. eta vs tors. theta energy: -21.252 Dist. restrs. and SS energy: 0.261 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 66 Temperature: 1.050000 Total energy: -235.834344 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -235.834344 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -236.433670 (E_RNA) where: Base-Base interactions energy: -151.322 where: short stacking energy: -59.889 Base-Backbone interact. energy: -0.848 local terms energy: -84.263750 where: bonds (distance) C4'-P energy: -16.593 bonds (distance) P-C4' energy: -16.156 flat angles C4'-P-C4' energy: -17.866 flat angles P-C4'-P energy: -15.170 tors. eta vs tors. theta energy: -18.478 Dist. restrs. and SS energy: 0.599 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 66 Temperature: 1.100000 Total energy: -230.984773 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -230.984773 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -231.116449 (E_RNA) where: Base-Base interactions energy: -152.452 where: short stacking energy: -66.940 Base-Backbone interact. energy: -0.934 local terms energy: -77.729823 where: bonds (distance) C4'-P energy: -11.708 bonds (distance) P-C4' energy: -16.047 flat angles C4'-P-C4' energy: -15.726 flat angles P-C4'-P energy: -11.516 tors. eta vs tors. theta energy: -22.733 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: 6, replica: 4 ===================================== Write number: 66 Temperature: 1.150000 Total energy: -176.924986 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -176.924986 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -177.524370 (E_RNA) where: Base-Base interactions energy: -114.275 where: short stacking energy: -51.929 Base-Backbone interact. energy: -0.038 local terms energy: -63.211932 where: bonds (distance) C4'-P energy: -15.298 bonds (distance) P-C4' energy: -15.064 flat angles C4'-P-C4' energy: -9.233 flat angles P-C4'-P energy: -9.874 tors. eta vs tors. theta energy: -13.743 Dist. restrs. and SS energy: 0.599 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 66 Temperature: 1.200000 Total energy: -182.062478 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -182.062478 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -182.306505 (E_RNA) where: Base-Base interactions energy: -122.984 where: short stacking energy: -62.147 Base-Backbone interact. energy: -0.069 local terms energy: -59.253764 where: bonds (distance) C4'-P energy: -12.252 bonds (distance) P-C4' energy: -12.564 flat angles C4'-P-C4' energy: -15.048 flat angles P-C4'-P energy: -5.530 tors. eta vs tors. theta energy: -13.861 Dist. restrs. and SS energy: 0.244 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 66 Temperature: 1.250000 Total energy: -151.836805 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -151.836805 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -151.927797 (E_RNA) where: Base-Base interactions energy: -95.952 where: short stacking energy: -44.097 Base-Backbone interact. energy: -0.190 local terms energy: -55.785631 where: bonds (distance) C4'-P energy: -9.987 bonds (distance) P-C4' energy: -13.815 flat angles C4'-P-C4' energy: -18.714 flat angles P-C4'-P energy: -7.933 tors. eta vs tors. theta energy: -5.336 Dist. restrs. and SS energy: 0.091 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 66 Temperature: 1.300000 Total energy: -157.511076 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -157.511076 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -157.617406 (E_RNA) where: Base-Base interactions energy: -96.571 where: short stacking energy: -42.909 Base-Backbone interact. energy: -1.085 local terms energy: -59.962139 where: bonds (distance) C4'-P energy: -17.133 bonds (distance) P-C4' energy: -16.135 flat angles C4'-P-C4' energy: -13.303 flat angles P-C4'-P energy: -7.205 tors. eta vs tors. theta energy: -6.187 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: 7 ===================================== Write number: 66 Temperature: 1.350000 Total energy: -180.680105 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -180.680105 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -180.780650 (E_RNA) where: Base-Base interactions energy: -107.471 where: short stacking energy: -52.608 Base-Backbone interact. energy: -0.001 local terms energy: -73.308498 where: bonds (distance) C4'-P energy: -12.701 bonds (distance) P-C4' energy: -16.255 flat angles C4'-P-C4' energy: -16.094 flat angles P-C4'-P energy: -10.823 tors. eta vs tors. theta energy: -17.435 Dist. restrs. and SS energy: 0.101 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 67 Temperature: 0.900000 Total energy: -247.947311 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -247.947311 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -248.131065 (E_RNA) where: Base-Base interactions energy: -162.151 where: short stacking energy: -79.288 Base-Backbone interact. energy: -2.252 local terms energy: -83.728057 where: bonds (distance) C4'-P energy: -14.105 bonds (distance) P-C4' energy: -17.407 flat angles C4'-P-C4' energy: -17.254 flat angles P-C4'-P energy: -10.974 tors. eta vs tors. theta energy: -23.987 Dist. restrs. and SS energy: 0.184 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 67 Temperature: 0.950000 Total energy: -246.114512 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -246.114512 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -246.982378 (E_RNA) where: Base-Base interactions energy: -160.739 where: short stacking energy: -67.846 Base-Backbone interact. energy: -0.090 local terms energy: -86.153537 where: bonds (distance) C4'-P energy: -16.027 bonds (distance) P-C4' energy: -16.325 flat angles C4'-P-C4' energy: -18.943 flat angles P-C4'-P energy: -14.528 tors. eta vs tors. theta energy: -20.330 Dist. restrs. and SS energy: 0.868 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 67 Temperature: 1.000000 Total energy: -228.414902 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -228.414902 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -228.563753 (E_RNA) where: Base-Base interactions energy: -148.584 where: short stacking energy: -63.485 Base-Backbone interact. energy: -0.577 local terms energy: -79.403485 where: bonds (distance) C4'-P energy: -13.728 bonds (distance) P-C4' energy: -17.237 flat angles C4'-P-C4' energy: -17.991 flat angles P-C4'-P energy: -10.857 tors. eta vs tors. theta energy: -19.591 Dist. restrs. and SS energy: 0.149 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 67 Temperature: 1.050000 Total energy: -233.528562 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -233.528562 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -233.738060 (E_RNA) where: Base-Base interactions energy: -157.117 where: short stacking energy: -71.819 Base-Backbone interact. energy: -0.605 local terms energy: -76.015655 where: bonds (distance) C4'-P energy: -14.641 bonds (distance) P-C4' energy: -15.808 flat angles C4'-P-C4' energy: -16.018 flat angles P-C4'-P energy: -7.237 tors. eta vs tors. theta energy: -22.313 Dist. restrs. and SS energy: 0.209 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 67 Temperature: 1.100000 Total energy: -210.805451 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -210.805451 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -211.004382 (E_RNA) where: Base-Base interactions energy: -140.406 where: short stacking energy: -59.791 Base-Backbone interact. energy: -0.131 local terms energy: -70.467343 where: bonds (distance) C4'-P energy: -14.023 bonds (distance) P-C4' energy: -14.895 flat angles C4'-P-C4' energy: -17.133 flat angles P-C4'-P energy: -9.417 tors. eta vs tors. theta energy: -15.000 Dist. restrs. and SS energy: 0.199 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 67 Temperature: 1.150000 Total energy: -179.368951 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -179.368951 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -179.521234 (E_RNA) where: Base-Base interactions energy: -120.006 where: short stacking energy: -57.613 Base-Backbone interact. energy: 0.266 local terms energy: -59.781061 where: bonds (distance) C4'-P energy: -9.357 bonds (distance) P-C4' energy: -16.923 flat angles C4'-P-C4' energy: -13.724 flat angles P-C4'-P energy: -8.251 tors. eta vs tors. theta energy: -11.526 Dist. restrs. and SS energy: 0.152 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 67 Temperature: 1.200000 Total energy: -173.858643 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -173.858643 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -173.896035 (E_RNA) where: Base-Base interactions energy: -108.184 where: short stacking energy: -53.131 Base-Backbone interact. energy: 0.406 local terms energy: -66.117483 where: bonds (distance) C4'-P energy: -8.190 bonds (distance) P-C4' energy: -17.082 flat angles C4'-P-C4' energy: -16.123 flat angles P-C4'-P energy: -10.296 tors. eta vs tors. theta energy: -14.426 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: 8, replica: 1 ===================================== Write number: 67 Temperature: 1.250000 Total energy: -155.420423 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -155.420423 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -155.508738 (E_RNA) where: Base-Base interactions energy: -107.024 where: short stacking energy: -43.267 Base-Backbone interact. energy: -0.159 local terms energy: -48.325930 where: bonds (distance) C4'-P energy: -10.179 bonds (distance) P-C4' energy: -13.380 flat angles C4'-P-C4' energy: -13.538 flat angles P-C4'-P energy: -3.479 tors. eta vs tors. theta energy: -7.749 Dist. restrs. and SS energy: 0.088 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 67 Temperature: 1.300000 Total energy: -160.583073 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -160.583073 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -160.683726 (E_RNA) where: Base-Base interactions energy: -107.299 where: short stacking energy: -51.286 Base-Backbone interact. energy: 0.466 local terms energy: -53.851019 where: bonds (distance) C4'-P energy: -9.165 bonds (distance) P-C4' energy: -13.683 flat angles C4'-P-C4' energy: -14.245 flat angles P-C4'-P energy: -9.233 tors. eta vs tors. theta energy: -7.524 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: 10, replica: 7 ===================================== Write number: 67 Temperature: 1.350000 Total energy: -174.997623 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -174.997623 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -175.503552 (E_RNA) where: Base-Base interactions energy: -116.514 where: short stacking energy: -54.950 Base-Backbone interact. energy: -0.771 local terms energy: -58.219081 where: bonds (distance) C4'-P energy: -8.575 bonds (distance) P-C4' energy: -15.261 flat angles C4'-P-C4' energy: -13.197 flat angles P-C4'-P energy: -9.009 tors. eta vs tors. theta energy: -12.177 Dist. restrs. and SS energy: 0.506 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 68 Temperature: 0.900000 Total energy: -251.808733 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -251.808733 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -252.108210 (E_RNA) where: Base-Base interactions energy: -171.108 where: short stacking energy: -73.492 Base-Backbone interact. energy: -0.004 local terms energy: -80.996077 where: bonds (distance) C4'-P energy: -14.155 bonds (distance) P-C4' energy: -15.917 flat angles C4'-P-C4' energy: -18.641 flat angles P-C4'-P energy: -11.267 tors. eta vs tors. theta energy: -21.017 Dist. restrs. and SS energy: 0.299 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 68 Temperature: 0.950000 Total energy: -231.994938 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -231.994938 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -232.169773 (E_RNA) where: Base-Base interactions energy: -156.991 where: short stacking energy: -74.905 Base-Backbone interact. energy: -0.220 local terms energy: -74.959600 where: bonds (distance) C4'-P energy: -15.393 bonds (distance) P-C4' energy: -14.536 flat angles C4'-P-C4' energy: -10.903 flat angles P-C4'-P energy: -13.722 tors. eta vs tors. theta energy: -20.406 Dist. restrs. and SS energy: 0.175 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 68 Temperature: 1.000000 Total energy: -228.303960 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -228.303960 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -228.851406 (E_RNA) where: Base-Base interactions energy: -153.663 where: short stacking energy: -64.786 Base-Backbone interact. energy: -0.199 local terms energy: -74.989543 where: bonds (distance) C4'-P energy: -16.921 bonds (distance) P-C4' energy: -13.964 flat angles C4'-P-C4' energy: -15.163 flat angles P-C4'-P energy: -12.734 tors. eta vs tors. theta energy: -16.207 Dist. restrs. and SS energy: 0.547 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 68 Temperature: 1.050000 Total energy: -219.475193 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -219.475193 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -219.929157 (E_RNA) where: Base-Base interactions energy: -151.573 where: short stacking energy: -68.392 Base-Backbone interact. energy: -0.046 local terms energy: -68.309388 where: bonds (distance) C4'-P energy: -11.405 bonds (distance) P-C4' energy: -13.554 flat angles C4'-P-C4' energy: -15.928 flat angles P-C4'-P energy: -10.891 tors. eta vs tors. theta energy: -16.531 Dist. restrs. and SS energy: 0.454 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 68 Temperature: 1.100000 Total energy: -222.415149 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -222.415149 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -222.627727 (E_RNA) where: Base-Base interactions energy: -155.851 where: short stacking energy: -68.204 Base-Backbone interact. energy: -0.300 local terms energy: -66.476676 where: bonds (distance) C4'-P energy: -2.854 bonds (distance) P-C4' energy: -13.465 flat angles C4'-P-C4' energy: -16.800 flat angles P-C4'-P energy: -11.877 tors. eta vs tors. theta energy: -21.481 Dist. restrs. and SS energy: 0.213 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 68 Temperature: 1.150000 Total energy: -218.459957 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -218.459957 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -218.565191 (E_RNA) where: Base-Base interactions energy: -143.343 where: short stacking energy: -71.443 Base-Backbone interact. energy: -0.685 local terms energy: -74.537283 where: bonds (distance) C4'-P energy: -15.000 bonds (distance) P-C4' energy: -13.303 flat angles C4'-P-C4' energy: -15.844 flat angles P-C4'-P energy: -7.100 tors. eta vs tors. theta energy: -23.290 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: 7, replica: 4 ===================================== Write number: 68 Temperature: 1.200000 Total energy: -192.364881 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -192.364881 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -192.405559 (E_RNA) where: Base-Base interactions energy: -128.727 where: short stacking energy: -66.226 Base-Backbone interact. energy: 0.023 local terms energy: -63.701457 where: bonds (distance) C4'-P energy: -12.666 bonds (distance) P-C4' energy: -10.651 flat angles C4'-P-C4' energy: -13.589 flat angles P-C4'-P energy: -11.610 tors. eta vs tors. theta energy: -15.186 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: 8, replica: 1 ===================================== Write number: 68 Temperature: 1.250000 Total energy: -161.178896 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -161.178896 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -161.211732 (E_RNA) where: Base-Base interactions energy: -103.316 where: short stacking energy: -42.059 Base-Backbone interact. energy: -0.716 local terms energy: -57.179865 where: bonds (distance) C4'-P energy: -15.417 bonds (distance) P-C4' energy: -13.455 flat angles C4'-P-C4' energy: -10.623 flat angles P-C4'-P energy: -10.370 tors. eta vs tors. theta energy: -7.315 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: 9, replica: 7 ===================================== Write number: 68 Temperature: 1.300000 Total energy: -164.466514 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -164.466514 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -164.469234 (E_RNA) where: Base-Base interactions energy: -95.871 where: short stacking energy: -45.121 Base-Backbone interact. energy: -0.493 local terms energy: -68.104975 where: bonds (distance) C4'-P energy: -14.854 bonds (distance) P-C4' energy: -18.496 flat angles C4'-P-C4' energy: -12.810 flat angles P-C4'-P energy: -13.887 tors. eta vs tors. theta energy: -8.058 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: 2 ===================================== Write number: 68 Temperature: 1.350000 Total energy: -175.024553 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -175.024553 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -175.182970 (E_RNA) where: Base-Base interactions energy: -113.217 where: short stacking energy: -57.318 Base-Backbone interact. energy: -0.007 local terms energy: -61.959118 where: bonds (distance) C4'-P energy: -12.706 bonds (distance) P-C4' energy: -17.498 flat angles C4'-P-C4' energy: -9.499 flat angles P-C4'-P energy: -9.384 tors. eta vs tors. theta energy: -12.872 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: 1, replica: 6 ===================================== Write number: 69 Temperature: 0.900000 Total energy: -246.129899 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -246.129899 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -246.335649 (E_RNA) where: Base-Base interactions energy: -164.915 where: short stacking energy: -81.110 Base-Backbone interact. energy: -0.068 local terms energy: -81.352396 where: bonds (distance) C4'-P energy: -12.215 bonds (distance) P-C4' energy: -15.564 flat angles C4'-P-C4' energy: -17.052 flat angles P-C4'-P energy: -12.631 tors. eta vs tors. theta energy: -23.891 Dist. restrs. and SS energy: 0.206 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 69 Temperature: 0.950000 Total energy: -241.835035 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -241.835035 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -242.136594 (E_RNA) where: Base-Base interactions energy: -160.542 where: short stacking energy: -69.079 Base-Backbone interact. energy: -0.006 local terms energy: -81.588614 where: bonds (distance) C4'-P energy: -14.250 bonds (distance) P-C4' energy: -12.273 flat angles C4'-P-C4' energy: -16.090 flat angles P-C4'-P energy: -13.106 tors. eta vs tors. theta energy: -25.870 Dist. restrs. and SS energy: 0.302 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 69 Temperature: 1.000000 Total energy: -225.801987 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -225.801987 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -225.801987 (E_RNA) where: Base-Base interactions energy: -146.277 where: short stacking energy: -64.253 Base-Backbone interact. energy: -0.117 local terms energy: -79.408044 where: bonds (distance) C4'-P energy: -17.607 bonds (distance) P-C4' energy: -13.296 flat angles C4'-P-C4' energy: -17.644 flat angles P-C4'-P energy: -12.883 tors. eta vs tors. theta energy: -17.977 Dist. restrs. and SS energy: 0.000 (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: 69 Temperature: 1.050000 Total energy: -229.767198 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -229.767198 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -229.953278 (E_RNA) where: Base-Base interactions energy: -155.729 where: short stacking energy: -64.684 Base-Backbone interact. energy: -0.153 local terms energy: -74.070638 where: bonds (distance) C4'-P energy: -10.566 bonds (distance) P-C4' energy: -13.810 flat angles C4'-P-C4' energy: -16.724 flat angles P-C4'-P energy: -11.872 tors. eta vs tors. theta energy: -21.098 Dist. restrs. and SS energy: 0.186 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 69 Temperature: 1.100000 Total energy: -203.401627 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -203.401627 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -203.466494 (E_RNA) where: Base-Base interactions energy: -131.603 where: short stacking energy: -60.144 Base-Backbone interact. energy: -0.238 local terms energy: -71.625310 where: bonds (distance) C4'-P energy: -14.452 bonds (distance) P-C4' energy: -15.324 flat angles C4'-P-C4' energy: -14.701 flat angles P-C4'-P energy: -10.951 tors. eta vs tors. theta energy: -16.199 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: 4 ===================================== Write number: 69 Temperature: 1.150000 Total energy: -173.564962 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -173.564962 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -173.592011 (E_RNA) where: Base-Base interactions energy: -100.420 where: short stacking energy: -51.016 Base-Backbone interact. energy: -0.681 local terms energy: -72.491435 where: bonds (distance) C4'-P energy: -16.492 bonds (distance) P-C4' energy: -17.510 flat angles C4'-P-C4' energy: -14.927 flat angles P-C4'-P energy: -9.613 tors. eta vs tors. theta energy: -13.950 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: 7, replica: 10 ===================================== Write number: 69 Temperature: 1.200000 Total energy: -195.212803 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -195.212803 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -195.568175 (E_RNA) where: Base-Base interactions energy: -116.961 where: short stacking energy: -50.151 Base-Backbone interact. energy: -0.058 local terms energy: -78.548960 where: bonds (distance) C4'-P energy: -15.691 bonds (distance) P-C4' energy: -17.668 flat angles C4'-P-C4' energy: -16.171 flat angles P-C4'-P energy: -11.764 tors. eta vs tors. theta energy: -17.255 Dist. restrs. and SS energy: 0.355 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 69 Temperature: 1.250000 Total energy: -169.673778 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -169.673778 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -169.815461 (E_RNA) where: Base-Base interactions energy: -100.053 where: short stacking energy: -49.621 Base-Backbone interact. energy: -0.641 local terms energy: -69.121018 where: bonds (distance) C4'-P energy: -12.785 bonds (distance) P-C4' energy: -16.199 flat angles C4'-P-C4' energy: -16.931 flat angles P-C4'-P energy: -9.509 tors. eta vs tors. theta energy: -13.696 Dist. restrs. and SS energy: 0.142 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 69 Temperature: 1.300000 Total energy: -169.823430 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -169.823430 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -169.880848 (E_RNA) where: Base-Base interactions energy: -103.898 where: short stacking energy: -57.346 Base-Backbone interact. energy: -0.336 local terms energy: -65.647070 where: bonds (distance) C4'-P energy: -11.587 bonds (distance) P-C4' energy: -15.346 flat angles C4'-P-C4' energy: -13.130 flat angles P-C4'-P energy: -9.307 tors. eta vs tors. theta energy: -16.277 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: 2 ===================================== Write number: 69 Temperature: 1.350000 Total energy: -151.978127 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -151.978127 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -152.059055 (E_RNA) where: Base-Base interactions energy: -99.963 where: short stacking energy: -43.328 Base-Backbone interact. energy: -0.183 local terms energy: -51.912942 where: bonds (distance) C4'-P energy: -9.949 bonds (distance) P-C4' energy: -16.146 flat angles C4'-P-C4' energy: -12.848 flat angles P-C4'-P energy: -5.507 tors. eta vs tors. theta energy: -7.462 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: 1, replica: 5 ===================================== Write number: 70 Temperature: 0.900000 Total energy: -244.290491 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -244.290491 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -244.373354 (E_RNA) where: Base-Base interactions energy: -164.426 where: short stacking energy: -73.977 Base-Backbone interact. energy: -0.017 local terms energy: -79.930864 where: bonds (distance) C4'-P energy: -15.965 bonds (distance) P-C4' energy: -15.882 flat angles C4'-P-C4' energy: -15.062 flat angles P-C4'-P energy: -11.263 tors. eta vs tors. theta energy: -21.759 Dist. restrs. and SS energy: 0.083 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 70 Temperature: 0.950000 Total energy: -250.070813 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -250.070813 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -250.073416 (E_RNA) where: Base-Base interactions energy: -169.704 where: short stacking energy: -72.724 Base-Backbone interact. energy: -0.879 local terms energy: -79.489948 where: bonds (distance) C4'-P energy: -10.888 bonds (distance) P-C4' energy: -16.064 flat angles C4'-P-C4' energy: -16.988 flat angles P-C4'-P energy: -14.738 tors. eta vs tors. theta energy: -20.812 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: 3 ===================================== Write number: 70 Temperature: 1.000000 Total energy: -233.841887 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -233.841887 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -233.866162 (E_RNA) where: Base-Base interactions energy: -151.281 where: short stacking energy: -72.414 Base-Backbone interact. energy: -0.013 local terms energy: -82.572935 where: bonds (distance) C4'-P energy: -18.974 bonds (distance) P-C4' energy: -17.914 flat angles C4'-P-C4' energy: -15.265 flat angles P-C4'-P energy: -8.812 tors. eta vs tors. theta energy: -21.608 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: 8 ===================================== Write number: 70 Temperature: 1.050000 Total energy: -240.550914 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -240.550914 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -240.707955 (E_RNA) where: Base-Base interactions energy: -156.477 where: short stacking energy: -67.970 Base-Backbone interact. energy: -0.602 local terms energy: -83.629126 where: bonds (distance) C4'-P energy: -14.581 bonds (distance) P-C4' energy: -14.847 flat angles C4'-P-C4' energy: -17.403 flat angles P-C4'-P energy: -15.092 tors. eta vs tors. theta energy: -21.706 Dist. restrs. and SS energy: 0.157 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 70 Temperature: 1.100000 Total energy: -208.171256 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -208.171256 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -208.358706 (E_RNA) where: Base-Base interactions energy: -134.343 where: short stacking energy: -66.903 Base-Backbone interact. energy: -0.070 local terms energy: -73.945748 where: bonds (distance) C4'-P energy: -9.672 bonds (distance) P-C4' energy: -15.433 flat angles C4'-P-C4' energy: -17.780 flat angles P-C4'-P energy: -10.629 tors. eta vs tors. theta energy: -20.432 Dist. restrs. and SS energy: 0.187 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 70 Temperature: 1.150000 Total energy: -200.456094 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -200.456094 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -200.630408 (E_RNA) where: Base-Base interactions energy: -129.515 where: short stacking energy: -56.829 Base-Backbone interact. energy: 0.993 local terms energy: -72.108498 where: bonds (distance) C4'-P energy: -14.548 bonds (distance) P-C4' energy: -14.000 flat angles C4'-P-C4' energy: -16.065 flat angles P-C4'-P energy: -8.835 tors. eta vs tors. theta energy: -18.661 Dist. restrs. and SS energy: 0.174 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 70 Temperature: 1.200000 Total energy: -213.332641 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -213.332641 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -213.581066 (E_RNA) where: Base-Base interactions energy: -146.722 where: short stacking energy: -64.614 Base-Backbone interact. energy: -0.196 local terms energy: -66.662978 where: bonds (distance) C4'-P energy: -13.948 bonds (distance) P-C4' energy: -14.741 flat angles C4'-P-C4' energy: -8.884 flat angles P-C4'-P energy: -8.895 tors. eta vs tors. theta energy: -20.196 Dist. restrs. and SS energy: 0.248 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 70 Temperature: 1.250000 Total energy: -182.991829 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -182.991829 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -183.024299 (E_RNA) where: Base-Base interactions energy: -115.007 where: short stacking energy: -58.437 Base-Backbone interact. energy: -0.767 local terms energy: -67.250333 where: bonds (distance) C4'-P energy: -14.118 bonds (distance) P-C4' energy: -16.389 flat angles C4'-P-C4' energy: -14.032 flat angles P-C4'-P energy: -7.618 tors. eta vs tors. theta energy: -15.093 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: 9, replica: 1 ===================================== Write number: 70 Temperature: 1.300000 Total energy: -177.775097 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -177.775097 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -177.940713 (E_RNA) where: Base-Base interactions energy: -112.093 where: short stacking energy: -46.044 Base-Backbone interact. energy: -0.128 local terms energy: -65.719319 where: bonds (distance) C4'-P energy: -11.457 bonds (distance) P-C4' energy: -16.821 flat angles C4'-P-C4' energy: -13.632 flat angles P-C4'-P energy: -11.367 tors. eta vs tors. theta energy: -12.442 Dist. restrs. and SS energy: 0.166 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 70 Temperature: 1.350000 Total energy: -155.352390 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -155.352390 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -155.356000 (E_RNA) where: Base-Base interactions energy: -101.357 where: short stacking energy: -50.070 Base-Backbone interact. energy: -0.047 local terms energy: -53.952273 where: bonds (distance) C4'-P energy: -9.012 bonds (distance) P-C4' energy: -6.390 flat angles C4'-P-C4' energy: -14.019 flat angles P-C4'-P energy: -14.022 tors. eta vs tors. theta energy: -10.509 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: 5 ===================================== Write number: 71 Temperature: 0.900000 Total energy: -242.954562 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -242.954562 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -243.768752 (E_RNA) where: Base-Base interactions energy: -167.630 where: short stacking energy: -69.633 Base-Backbone interact. energy: -0.108 local terms energy: -76.030699 where: bonds (distance) C4'-P energy: -14.402 bonds (distance) P-C4' energy: -16.455 flat angles C4'-P-C4' energy: -12.151 flat angles P-C4'-P energy: -14.738 tors. eta vs tors. theta energy: -18.284 Dist. restrs. and SS energy: 0.814 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 71 Temperature: 0.950000 Total energy: -236.398841 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -236.398841 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -236.942560 (E_RNA) where: Base-Base interactions energy: -158.865 where: short stacking energy: -68.305 Base-Backbone interact. energy: -0.062 local terms energy: -78.016037 where: bonds (distance) C4'-P energy: -16.490 bonds (distance) P-C4' energy: -17.911 flat angles C4'-P-C4' energy: -14.136 flat angles P-C4'-P energy: -8.501 tors. eta vs tors. theta energy: -20.977 Dist. restrs. and SS energy: 0.544 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 71 Temperature: 1.000000 Total energy: -224.770436 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -224.770436 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -224.770792 (E_RNA) where: Base-Base interactions energy: -140.451 where: short stacking energy: -72.272 Base-Backbone interact. energy: -0.048 local terms energy: -84.271193 where: bonds (distance) C4'-P energy: -18.062 bonds (distance) P-C4' energy: -15.167 flat angles C4'-P-C4' energy: -14.807 flat angles P-C4'-P energy: -13.777 tors. eta vs tors. theta energy: -22.459 Dist. restrs. and SS energy: 0.000 (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: 71 Temperature: 1.050000 Total energy: -229.853013 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -229.853013 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -229.853382 (E_RNA) where: Base-Base interactions energy: -154.078 where: short stacking energy: -80.688 Base-Backbone interact. energy: -0.025 local terms energy: -75.750077 where: bonds (distance) C4'-P energy: -13.612 bonds (distance) P-C4' energy: -16.906 flat angles C4'-P-C4' energy: -15.312 flat angles P-C4'-P energy: -10.931 tors. eta vs tors. theta energy: -18.988 Dist. restrs. and SS energy: 0.000 (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: 71 Temperature: 1.100000 Total energy: -221.268801 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -221.268801 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -221.382938 (E_RNA) where: Base-Base interactions energy: -146.697 where: short stacking energy: -63.364 Base-Backbone interact. energy: -0.207 local terms energy: -74.478665 where: bonds (distance) C4'-P energy: -15.500 bonds (distance) P-C4' energy: -15.697 flat angles C4'-P-C4' energy: -17.441 flat angles P-C4'-P energy: -6.932 tors. eta vs tors. theta energy: -18.908 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: 6, replica: 10 ===================================== Write number: 71 Temperature: 1.150000 Total energy: -211.359572 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -211.359572 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -211.703808 (E_RNA) where: Base-Base interactions energy: -137.168 where: short stacking energy: -60.422 Base-Backbone interact. energy: -0.099 local terms energy: -74.437363 where: bonds (distance) C4'-P energy: -12.153 bonds (distance) P-C4' energy: -16.572 flat angles C4'-P-C4' energy: -15.057 flat angles P-C4'-P energy: -12.077 tors. eta vs tors. theta energy: -18.579 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: 9 ===================================== Write number: 71 Temperature: 1.200000 Total energy: -191.261820 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -191.261820 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -191.315910 (E_RNA) where: Base-Base interactions energy: -120.645 where: short stacking energy: -59.554 Base-Backbone interact. energy: -0.513 local terms energy: -70.157771 where: bonds (distance) C4'-P energy: -12.847 bonds (distance) P-C4' energy: -14.721 flat angles C4'-P-C4' energy: -16.584 flat angles P-C4'-P energy: -10.216 tors. eta vs tors. theta energy: -15.790 Dist. restrs. and SS energy: 0.054 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 71 Temperature: 1.250000 Total energy: -192.424227 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -192.424227 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -192.588811 (E_RNA) where: Base-Base interactions energy: -126.574 where: short stacking energy: -57.169 Base-Backbone interact. energy: -0.205 local terms energy: -65.810556 where: bonds (distance) C4'-P energy: -10.533 bonds (distance) P-C4' energy: -16.607 flat angles C4'-P-C4' energy: -13.733 flat angles P-C4'-P energy: -12.324 tors. eta vs tors. theta energy: -12.613 Dist. restrs. and SS energy: 0.165 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 71 Temperature: 1.300000 Total energy: -207.895389 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -207.895389 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -208.400459 (E_RNA) where: Base-Base interactions energy: -136.719 where: short stacking energy: -57.352 Base-Backbone interact. energy: -0.824 local terms energy: -70.856883 where: bonds (distance) C4'-P energy: -12.611 bonds (distance) P-C4' energy: -13.522 flat angles C4'-P-C4' energy: -16.525 flat angles P-C4'-P energy: -11.293 tors. eta vs tors. theta energy: -16.906 Dist. restrs. and SS energy: 0.505 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 71 Temperature: 1.350000 Total energy: -155.918313 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -155.918313 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -156.050758 (E_RNA) where: Base-Base interactions energy: -101.859 where: short stacking energy: -49.502 Base-Backbone interact. energy: 1.751 local terms energy: -55.942993 where: bonds (distance) C4'-P energy: -15.297 bonds (distance) P-C4' energy: -4.391 flat angles C4'-P-C4' energy: -13.091 flat angles P-C4'-P energy: -12.649 tors. eta vs tors. theta energy: -10.515 Dist. restrs. and SS energy: 0.132 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 72 Temperature: 0.900000 Total energy: -244.724640 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -244.724640 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -245.033537 (E_RNA) where: Base-Base interactions energy: -159.309 where: short stacking energy: -75.047 Base-Backbone interact. energy: -0.469 local terms energy: -85.255975 where: bonds (distance) C4'-P energy: -14.133 bonds (distance) P-C4' energy: -19.106 flat angles C4'-P-C4' energy: -17.214 flat angles P-C4'-P energy: -11.760 tors. eta vs tors. theta energy: -23.043 Dist. restrs. and SS energy: 0.309 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 72 Temperature: 0.950000 Total energy: -242.752112 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -242.752112 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -242.815660 (E_RNA) where: Base-Base interactions energy: -165.754 where: short stacking energy: -70.194 Base-Backbone interact. energy: -0.862 local terms energy: -76.200395 where: bonds (distance) C4'-P energy: -14.109 bonds (distance) P-C4' energy: -18.591 flat angles C4'-P-C4' energy: -15.807 flat angles P-C4'-P energy: -10.780 tors. eta vs tors. theta energy: -16.913 Dist. restrs. and SS energy: 0.064 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 72 Temperature: 1.000000 Total energy: -225.558654 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -225.558654 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -226.041062 (E_RNA) where: Base-Base interactions energy: -142.539 where: short stacking energy: -67.431 Base-Backbone interact. energy: -0.823 local terms energy: -82.679011 where: bonds (distance) C4'-P energy: -13.492 bonds (distance) P-C4' energy: -15.509 flat angles C4'-P-C4' energy: -16.279 flat angles P-C4'-P energy: -12.952 tors. eta vs tors. theta energy: -24.447 Dist. restrs. and SS energy: 0.482 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 72 Temperature: 1.050000 Total energy: -216.599233 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -216.599233 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -216.688624 (E_RNA) where: Base-Base interactions energy: -142.590 where: short stacking energy: -67.888 Base-Backbone interact. energy: -0.002 local terms energy: -74.096441 where: bonds (distance) C4'-P energy: -13.740 bonds (distance) P-C4' energy: -14.877 flat angles C4'-P-C4' energy: -17.217 flat angles P-C4'-P energy: -9.994 tors. eta vs tors. theta energy: -18.268 Dist. restrs. and SS energy: 0.089 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 72 Temperature: 1.100000 Total energy: -226.991013 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -226.991013 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -227.208849 (E_RNA) where: Base-Base interactions energy: -152.211 where: short stacking energy: -73.577 Base-Backbone interact. energy: -0.005 local terms energy: -74.993334 where: bonds (distance) C4'-P energy: -9.361 bonds (distance) P-C4' energy: -16.737 flat angles C4'-P-C4' energy: -19.092 flat angles P-C4'-P energy: -9.576 tors. eta vs tors. theta energy: -20.227 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: 6, replica: 8 ===================================== Write number: 72 Temperature: 1.150000 Total energy: -206.089268 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -206.089268 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -206.439711 (E_RNA) where: Base-Base interactions energy: -137.582 where: short stacking energy: -63.631 Base-Backbone interact. energy: -0.112 local terms energy: -68.745188 where: bonds (distance) C4'-P energy: -15.401 bonds (distance) P-C4' energy: -14.987 flat angles C4'-P-C4' energy: -11.491 flat angles P-C4'-P energy: -10.096 tors. eta vs tors. theta energy: -16.772 Dist. restrs. and SS energy: 0.350 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 72 Temperature: 1.200000 Total energy: -188.143541 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -188.143541 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -188.168912 (E_RNA) where: Base-Base interactions energy: -118.876 where: short stacking energy: -54.133 Base-Backbone interact. energy: -0.562 local terms energy: -68.730374 where: bonds (distance) C4'-P energy: -15.128 bonds (distance) P-C4' energy: -13.859 flat angles C4'-P-C4' energy: -17.065 flat angles P-C4'-P energy: -5.977 tors. eta vs tors. theta energy: -16.701 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: 8, replica: 1 ===================================== Write number: 72 Temperature: 1.250000 Total energy: -168.292657 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -168.292657 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -168.373667 (E_RNA) where: Base-Base interactions energy: -105.150 where: short stacking energy: -47.818 Base-Backbone interact. energy: 0.225 local terms energy: -63.449011 where: bonds (distance) C4'-P energy: -12.687 bonds (distance) P-C4' energy: -12.792 flat angles C4'-P-C4' energy: -14.193 flat angles P-C4'-P energy: -11.742 tors. eta vs tors. theta energy: -12.034 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: 2 ===================================== Write number: 72 Temperature: 1.300000 Total energy: -151.395103 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -151.395103 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -151.493248 (E_RNA) where: Base-Base interactions energy: -95.432 where: short stacking energy: -48.195 Base-Backbone interact. energy: -0.551 local terms energy: -55.510621 where: bonds (distance) C4'-P energy: -13.083 bonds (distance) P-C4' energy: -11.047 flat angles C4'-P-C4' energy: -13.852 flat angles P-C4'-P energy: -11.920 tors. eta vs tors. theta energy: -5.608 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: 10, replica: 7 ===================================== Write number: 72 Temperature: 1.350000 Total energy: -162.305889 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -162.305889 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -162.475912 (E_RNA) where: Base-Base interactions energy: -98.514 where: short stacking energy: -48.585 Base-Backbone interact. energy: -0.620 local terms energy: -63.342011 where: bonds (distance) C4'-P energy: -13.418 bonds (distance) P-C4' energy: -15.787 flat angles C4'-P-C4' energy: -12.054 flat angles P-C4'-P energy: -10.626 tors. eta vs tors. theta energy: -11.457 Dist. restrs. and SS energy: 0.170 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 73 Temperature: 0.900000 Total energy: -242.730889 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -242.730889 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -243.152952 (E_RNA) where: Base-Base interactions energy: -159.795 where: short stacking energy: -71.469 Base-Backbone interact. energy: -0.044 local terms energy: -83.313927 where: bonds (distance) C4'-P energy: -14.826 bonds (distance) P-C4' energy: -15.626 flat angles C4'-P-C4' energy: -16.485 flat angles P-C4'-P energy: -12.815 tors. eta vs tors. theta energy: -23.563 Dist. restrs. and SS energy: 0.422 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 73 Temperature: 0.950000 Total energy: -233.176507 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -233.176507 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -233.591329 (E_RNA) where: Base-Base interactions energy: -162.602 where: short stacking energy: -64.625 Base-Backbone interact. energy: -0.216 local terms energy: -70.773411 where: bonds (distance) C4'-P energy: -14.329 bonds (distance) P-C4' energy: -17.041 flat angles C4'-P-C4' energy: -10.962 flat angles P-C4'-P energy: -11.662 tors. eta vs tors. theta energy: -16.780 Dist. restrs. and SS energy: 0.415 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 73 Temperature: 1.000000 Total energy: -229.475167 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -229.475167 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -229.475167 (E_RNA) where: Base-Base interactions energy: -149.767 where: short stacking energy: -61.514 Base-Backbone interact. energy: -0.796 local terms energy: -78.912106 where: bonds (distance) C4'-P energy: -16.200 bonds (distance) P-C4' energy: -13.770 flat angles C4'-P-C4' energy: -15.230 flat angles P-C4'-P energy: -12.606 tors. eta vs tors. theta energy: -21.106 Dist. restrs. and SS energy: 0.000 (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: 73 Temperature: 1.050000 Total energy: -212.030798 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -212.030798 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -212.106341 (E_RNA) where: Base-Base interactions energy: -134.300 where: short stacking energy: -62.384 Base-Backbone interact. energy: -0.032 local terms energy: -77.774223 where: bonds (distance) C4'-P energy: -16.010 bonds (distance) P-C4' energy: -17.188 flat angles C4'-P-C4' energy: -17.517 flat angles P-C4'-P energy: -11.150 tors. eta vs tors. theta energy: -15.909 Dist. restrs. and SS energy: 0.076 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 73 Temperature: 1.100000 Total energy: -196.234087 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -196.234087 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -196.419846 (E_RNA) where: Base-Base interactions energy: -131.564 where: short stacking energy: -67.177 Base-Backbone interact. energy: -0.083 local terms energy: -64.772773 where: bonds (distance) C4'-P energy: -11.773 bonds (distance) P-C4' energy: -12.204 flat angles C4'-P-C4' energy: -16.542 flat angles P-C4'-P energy: -8.314 tors. eta vs tors. theta energy: -15.940 Dist. restrs. and SS energy: 0.186 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 73 Temperature: 1.150000 Total energy: -199.629861 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -199.629861 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -199.722050 (E_RNA) where: Base-Base interactions energy: -134.993 where: short stacking energy: -63.194 Base-Backbone interact. energy: -0.730 local terms energy: -63.998915 where: bonds (distance) C4'-P energy: -12.777 bonds (distance) P-C4' energy: -11.497 flat angles C4'-P-C4' energy: -12.845 flat angles P-C4'-P energy: -11.211 tors. eta vs tors. theta energy: -15.668 Dist. restrs. and SS energy: 0.092 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 73 Temperature: 1.200000 Total energy: -208.859905 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -208.859905 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -208.885599 (E_RNA) where: Base-Base interactions energy: -135.349 where: short stacking energy: -64.085 Base-Backbone interact. energy: -1.689 local terms energy: -71.848068 where: bonds (distance) C4'-P energy: -12.922 bonds (distance) P-C4' energy: -14.297 flat angles C4'-P-C4' energy: -13.844 flat angles P-C4'-P energy: -13.432 tors. eta vs tors. theta energy: -17.353 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: 8, replica: 1 ===================================== Write number: 73 Temperature: 1.250000 Total energy: -168.566489 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -168.566489 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -168.619914 (E_RNA) where: Base-Base interactions energy: -100.906 where: short stacking energy: -45.921 Base-Backbone interact. energy: -0.012 local terms energy: -67.702487 where: bonds (distance) C4'-P energy: -17.476 bonds (distance) P-C4' energy: -14.125 flat angles C4'-P-C4' energy: -13.282 flat angles P-C4'-P energy: -11.236 tors. eta vs tors. theta energy: -11.584 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: 9, replica: 2 ===================================== Write number: 73 Temperature: 1.300000 Total energy: -160.780261 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -160.780261 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -160.935986 (E_RNA) where: Base-Base interactions energy: -99.813 where: short stacking energy: -47.776 Base-Backbone interact. energy: -0.199 local terms energy: -60.923669 where: bonds (distance) C4'-P energy: -11.436 bonds (distance) P-C4' energy: -16.547 flat angles C4'-P-C4' energy: -13.359 flat angles P-C4'-P energy: -9.482 tors. eta vs tors. theta energy: -10.100 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: 10, replica: 7 ===================================== Write number: 73 Temperature: 1.350000 Total energy: -152.132269 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -152.132269 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -152.879355 (E_RNA) where: Base-Base interactions energy: -102.259 where: short stacking energy: -53.190 Base-Backbone interact. energy: -0.251 local terms energy: -50.368698 where: bonds (distance) C4'-P energy: -12.256 bonds (distance) P-C4' energy: -14.433 flat angles C4'-P-C4' energy: -13.713 flat angles P-C4'-P energy: -2.362 tors. eta vs tors. theta energy: -7.605 Dist. restrs. and SS energy: 0.747 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 74 Temperature: 0.900000 Total energy: -247.952812 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -247.952812 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -248.383731 (E_RNA) where: Base-Base interactions energy: -163.453 where: short stacking energy: -75.957 Base-Backbone interact. energy: -0.347 local terms energy: -84.584054 where: bonds (distance) C4'-P energy: -14.861 bonds (distance) P-C4' energy: -15.273 flat angles C4'-P-C4' energy: -18.284 flat angles P-C4'-P energy: -12.412 tors. eta vs tors. theta energy: -23.754 Dist. restrs. and SS energy: 0.431 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 74 Temperature: 0.950000 Total energy: -240.664106 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -240.664106 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -240.717441 (E_RNA) where: Base-Base interactions energy: -161.658 where: short stacking energy: -77.717 Base-Backbone interact. energy: -0.011 local terms energy: -79.048879 where: bonds (distance) C4'-P energy: -16.767 bonds (distance) P-C4' energy: -14.411 flat angles C4'-P-C4' energy: -16.646 flat angles P-C4'-P energy: -9.084 tors. eta vs tors. theta energy: -22.141 Dist. restrs. and SS energy: 0.053 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 74 Temperature: 1.000000 Total energy: -238.090567 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -238.090567 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -238.236908 (E_RNA) where: Base-Base interactions energy: -158.965 where: short stacking energy: -73.091 Base-Backbone interact. energy: -0.137 local terms energy: -79.134959 where: bonds (distance) C4'-P energy: -13.973 bonds (distance) P-C4' energy: -13.240 flat angles C4'-P-C4' energy: -19.779 flat angles P-C4'-P energy: -11.128 tors. eta vs tors. theta energy: -21.015 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: 4, replica: 4 ===================================== Write number: 74 Temperature: 1.050000 Total energy: -202.275051 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -202.275051 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -202.342481 (E_RNA) where: Base-Base interactions energy: -131.716 where: short stacking energy: -56.730 Base-Backbone interact. energy: -0.363 local terms energy: -70.263689 where: bonds (distance) C4'-P energy: -17.384 bonds (distance) P-C4' energy: -15.839 flat angles C4'-P-C4' energy: -14.914 flat angles P-C4'-P energy: -9.107 tors. eta vs tors. theta energy: -13.019 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: 5, replica: 9 ===================================== Write number: 74 Temperature: 1.100000 Total energy: -191.555864 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -191.555864 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -191.590967 (E_RNA) where: Base-Base interactions energy: -118.343 where: short stacking energy: -54.999 Base-Backbone interact. energy: -0.080 local terms energy: -73.168185 where: bonds (distance) C4'-P energy: -17.471 bonds (distance) P-C4' energy: -17.932 flat angles C4'-P-C4' energy: -14.474 flat angles P-C4'-P energy: -9.564 tors. eta vs tors. theta energy: -13.727 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: 10 ===================================== Write number: 74 Temperature: 1.150000 Total energy: -195.015901 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -195.015901 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -195.068524 (E_RNA) where: Base-Base interactions energy: -132.632 where: short stacking energy: -51.898 Base-Backbone interact. energy: -0.203 local terms energy: -62.234161 where: bonds (distance) C4'-P energy: -15.086 bonds (distance) P-C4' energy: -9.467 flat angles C4'-P-C4' energy: -12.964 flat angles P-C4'-P energy: -12.305 tors. eta vs tors. theta energy: -12.412 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: 7, replica: 8 ===================================== Write number: 74 Temperature: 1.200000 Total energy: -220.991503 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -220.991503 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -221.115254 (E_RNA) where: Base-Base interactions energy: -150.447 where: short stacking energy: -60.800 Base-Backbone interact. energy: -0.778 local terms energy: -69.890961 where: bonds (distance) C4'-P energy: -14.553 bonds (distance) P-C4' energy: -15.209 flat angles C4'-P-C4' energy: -15.234 flat angles P-C4'-P energy: -5.284 tors. eta vs tors. theta energy: -19.611 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: 1 ===================================== Write number: 74 Temperature: 1.250000 Total energy: -186.170579 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -186.170579 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -186.213302 (E_RNA) where: Base-Base interactions energy: -123.135 where: short stacking energy: -63.547 Base-Backbone interact. energy: -0.171 local terms energy: -62.907531 where: bonds (distance) C4'-P energy: -13.873 bonds (distance) P-C4' energy: -13.088 flat angles C4'-P-C4' energy: -12.464 flat angles P-C4'-P energy: -7.518 tors. eta vs tors. theta energy: -15.964 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: 9, replica: 7 ===================================== Write number: 74 Temperature: 1.300000 Total energy: -155.036288 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -155.036288 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -157.307886 (E_RNA) where: Base-Base interactions energy: -100.127 where: short stacking energy: -45.797 Base-Backbone interact. energy: -0.281 local terms energy: -56.900245 where: bonds (distance) C4'-P energy: -7.482 bonds (distance) P-C4' energy: -14.656 flat angles C4'-P-C4' energy: -14.312 flat angles P-C4'-P energy: -9.547 tors. eta vs tors. theta energy: -10.903 Dist. restrs. and SS energy: 2.272 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 74 Temperature: 1.350000 Total energy: -153.852492 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -153.852492 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -153.901446 (E_RNA) where: Base-Base interactions energy: -97.524 where: short stacking energy: -38.831 Base-Backbone interact. energy: -0.342 local terms energy: -56.034823 where: bonds (distance) C4'-P energy: -11.567 bonds (distance) P-C4' energy: -14.304 flat angles C4'-P-C4' energy: -13.224 flat angles P-C4'-P energy: -8.786 tors. eta vs tors. theta energy: -8.154 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: 1, replica: 3 ===================================== Write number: 75 Temperature: 0.900000 Total energy: -240.511844 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -240.511844 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -240.913072 (E_RNA) where: Base-Base interactions energy: -160.616 where: short stacking energy: -69.951 Base-Backbone interact. energy: -0.007 local terms energy: -80.290108 where: bonds (distance) C4'-P energy: -15.164 bonds (distance) P-C4' energy: -16.665 flat angles C4'-P-C4' energy: -17.168 flat angles P-C4'-P energy: -7.793 tors. eta vs tors. theta energy: -23.500 Dist. restrs. and SS energy: 0.401 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 75 Temperature: 0.950000 Total energy: -243.714964 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -243.714964 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -243.990392 (E_RNA) where: Base-Base interactions energy: -166.365 where: short stacking energy: -67.314 Base-Backbone interact. energy: -0.617 local terms energy: -77.008256 where: bonds (distance) C4'-P energy: -10.780 bonds (distance) P-C4' energy: -15.938 flat angles C4'-P-C4' energy: -15.538 flat angles P-C4'-P energy: -11.527 tors. eta vs tors. theta energy: -23.225 Dist. restrs. and SS energy: 0.275 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 75 Temperature: 1.000000 Total energy: -227.581610 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -227.581610 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -228.517397 (E_RNA) where: Base-Base interactions energy: -156.782 where: short stacking energy: -64.546 Base-Backbone interact. energy: -0.091 local terms energy: -71.644454 where: bonds (distance) C4'-P energy: -16.423 bonds (distance) P-C4' energy: -15.280 flat angles C4'-P-C4' energy: -10.929 flat angles P-C4'-P energy: -13.437 tors. eta vs tors. theta energy: -15.575 Dist. restrs. and SS energy: 0.936 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 75 Temperature: 1.050000 Total energy: -234.145170 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -234.145170 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -234.298213 (E_RNA) where: Base-Base interactions energy: -160.004 where: short stacking energy: -65.367 Base-Backbone interact. energy: -0.073 local terms energy: -74.220835 where: bonds (distance) C4'-P energy: -14.301 bonds (distance) P-C4' energy: -14.809 flat angles C4'-P-C4' energy: -15.170 flat angles P-C4'-P energy: -12.667 tors. eta vs tors. theta energy: -17.273 Dist. restrs. and SS energy: 0.153 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 75 Temperature: 1.100000 Total energy: -193.905717 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -193.905717 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -193.917685 (E_RNA) where: Base-Base interactions energy: -129.831 where: short stacking energy: -55.401 Base-Backbone interact. energy: -0.272 local terms energy: -63.814242 where: bonds (distance) C4'-P energy: -10.318 bonds (distance) P-C4' energy: -15.318 flat angles C4'-P-C4' energy: -14.876 flat angles P-C4'-P energy: -12.051 tors. eta vs tors. theta energy: -11.252 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: 6, replica: 8 ===================================== Write number: 75 Temperature: 1.150000 Total energy: -212.283647 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -212.283647 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -212.723596 (E_RNA) where: Base-Base interactions energy: -142.983 where: short stacking energy: -66.249 Base-Backbone interact. energy: -0.310 local terms energy: -69.430242 where: bonds (distance) C4'-P energy: -14.598 bonds (distance) P-C4' energy: -11.854 flat angles C4'-P-C4' energy: -13.619 flat angles P-C4'-P energy: -7.376 tors. eta vs tors. theta energy: -21.984 Dist. restrs. and SS energy: 0.440 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 75 Temperature: 1.200000 Total energy: -190.221398 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -190.221398 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -190.647664 (E_RNA) where: Base-Base interactions energy: -120.317 where: short stacking energy: -54.098 Base-Backbone interact. energy: -1.477 local terms energy: -68.854116 where: bonds (distance) C4'-P energy: -15.795 bonds (distance) P-C4' energy: -13.927 flat angles C4'-P-C4' energy: -14.544 flat angles P-C4'-P energy: -10.376 tors. eta vs tors. theta energy: -14.212 Dist. restrs. and SS energy: 0.426 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 75 Temperature: 1.250000 Total energy: -202.936858 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -202.936858 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -203.523706 (E_RNA) where: Base-Base interactions energy: -137.019 where: short stacking energy: -63.657 Base-Backbone interact. energy: -0.505 local terms energy: -65.999089 where: bonds (distance) C4'-P energy: -12.718 bonds (distance) P-C4' energy: -12.490 flat angles C4'-P-C4' energy: -14.417 flat angles P-C4'-P energy: -12.275 tors. eta vs tors. theta energy: -14.098 Dist. restrs. and SS energy: 0.587 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 75 Temperature: 1.300000 Total energy: -154.106320 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -154.106320 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -154.276104 (E_RNA) where: Base-Base interactions energy: -91.129 where: short stacking energy: -45.016 Base-Backbone interact. energy: -0.072 local terms energy: -63.075292 where: bonds (distance) C4'-P energy: -11.506 bonds (distance) P-C4' energy: -17.766 flat angles C4'-P-C4' energy: -12.636 flat angles P-C4'-P energy: -9.801 tors. eta vs tors. theta energy: -11.366 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: 2 ===================================== Write number: 75 Temperature: 1.350000 Total energy: -156.298378 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -156.298378 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -156.342403 (E_RNA) where: Base-Base interactions energy: -96.991 where: short stacking energy: -34.864 Base-Backbone interact. energy: -0.157 local terms energy: -59.194375 where: bonds (distance) C4'-P energy: -15.840 bonds (distance) P-C4' energy: -15.303 flat angles C4'-P-C4' energy: -16.262 flat angles P-C4'-P energy: -4.322 tors. eta vs tors. theta energy: -7.468 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: 76 Temperature: 0.900000 Total energy: -241.034193 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -241.034193 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -241.531874 (E_RNA) where: Base-Base interactions energy: -158.439 where: short stacking energy: -68.124 Base-Backbone interact. energy: -0.074 local terms energy: -83.019249 where: bonds (distance) C4'-P energy: -15.401 bonds (distance) P-C4' energy: -17.721 flat angles C4'-P-C4' energy: -18.568 flat angles P-C4'-P energy: -10.119 tors. eta vs tors. theta energy: -21.210 Dist. restrs. and SS energy: 0.498 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 76 Temperature: 0.950000 Total energy: -236.400706 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -236.400706 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -236.524169 (E_RNA) where: Base-Base interactions energy: -155.596 where: short stacking energy: -69.858 Base-Backbone interact. energy: -0.041 local terms energy: -80.886921 where: bonds (distance) C4'-P energy: -15.633 bonds (distance) P-C4' energy: -13.377 flat angles C4'-P-C4' energy: -18.734 flat angles P-C4'-P energy: -10.279 tors. eta vs tors. theta energy: -22.864 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: 3, replica: 9 ===================================== Write number: 76 Temperature: 1.000000 Total energy: -229.163961 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -229.163961 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -229.220680 (E_RNA) where: Base-Base interactions energy: -156.453 where: short stacking energy: -67.352 Base-Backbone interact. energy: -1.175 local terms energy: -71.593115 where: bonds (distance) C4'-P energy: -17.128 bonds (distance) P-C4' energy: -13.987 flat angles C4'-P-C4' energy: -17.506 flat angles P-C4'-P energy: -7.232 tors. eta vs tors. theta energy: -15.740 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: 5 ===================================== Write number: 76 Temperature: 1.050000 Total energy: -231.471176 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -231.471176 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -231.788945 (E_RNA) where: Base-Base interactions energy: -162.836 where: short stacking energy: -66.888 Base-Backbone interact. energy: -0.003 local terms energy: -68.949367 where: bonds (distance) C4'-P energy: -9.695 bonds (distance) P-C4' energy: -14.308 flat angles C4'-P-C4' energy: -17.217 flat angles P-C4'-P energy: -11.964 tors. eta vs tors. theta energy: -15.765 Dist. restrs. and SS energy: 0.318 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 76 Temperature: 1.100000 Total energy: -216.866693 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -216.866693 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -217.248957 (E_RNA) where: Base-Base interactions energy: -144.765 where: short stacking energy: -62.251 Base-Backbone interact. energy: -0.080 local terms energy: -72.404587 where: bonds (distance) C4'-P energy: -14.781 bonds (distance) P-C4' energy: -13.583 flat angles C4'-P-C4' energy: -16.348 flat angles P-C4'-P energy: -9.798 tors. eta vs tors. theta energy: -17.895 Dist. restrs. and SS energy: 0.382 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 76 Temperature: 1.150000 Total energy: -198.300488 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -198.300488 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -198.480485 (E_RNA) where: Base-Base interactions energy: -130.366 where: short stacking energy: -61.694 Base-Backbone interact. energy: -0.103 local terms energy: -68.011492 where: bonds (distance) C4'-P energy: -14.971 bonds (distance) P-C4' energy: -14.537 flat angles C4'-P-C4' energy: -14.485 flat angles P-C4'-P energy: -3.783 tors. eta vs tors. theta energy: -20.237 Dist. restrs. and SS energy: 0.180 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 76 Temperature: 1.200000 Total energy: -217.882069 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -217.882069 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -218.118405 (E_RNA) where: Base-Base interactions energy: -146.851 where: short stacking energy: -56.394 Base-Backbone interact. energy: -0.392 local terms energy: -70.875498 where: bonds (distance) C4'-P energy: -12.781 bonds (distance) P-C4' energy: -15.691 flat angles C4'-P-C4' energy: -14.229 flat angles P-C4'-P energy: -12.535 tors. eta vs tors. theta energy: -15.640 Dist. restrs. and SS energy: 0.236 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 76 Temperature: 1.250000 Total energy: -185.132431 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -185.132431 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -185.537249 (E_RNA) where: Base-Base interactions energy: -116.637 where: short stacking energy: -49.248 Base-Backbone interact. energy: -0.551 local terms energy: -68.349444 where: bonds (distance) C4'-P energy: -16.834 bonds (distance) P-C4' energy: -15.973 flat angles C4'-P-C4' energy: -14.653 flat angles P-C4'-P energy: -9.797 tors. eta vs tors. theta energy: -11.092 Dist. restrs. and SS energy: 0.405 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 76 Temperature: 1.300000 Total energy: -159.408593 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -159.408593 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -159.445847 (E_RNA) where: Base-Base interactions energy: -106.621 where: short stacking energy: -40.858 Base-Backbone interact. energy: -0.176 local terms energy: -52.648755 where: bonds (distance) C4'-P energy: -12.757 bonds (distance) P-C4' energy: -15.253 flat angles C4'-P-C4' energy: -10.809 flat angles P-C4'-P energy: -4.679 tors. eta vs tors. theta energy: -9.151 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: 10, replica: 7 ===================================== Write number: 76 Temperature: 1.350000 Total energy: -155.824631 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -155.824631 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -155.894648 (E_RNA) where: Base-Base interactions energy: -96.555 where: short stacking energy: -46.533 Base-Backbone interact. energy: 1.371 local terms energy: -60.710705 where: bonds (distance) C4'-P energy: -11.957 bonds (distance) P-C4' energy: -9.601 flat angles C4'-P-C4' energy: -16.971 flat angles P-C4'-P energy: -11.075 tors. eta vs tors. theta energy: -11.107 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: 6 ===================================== Write number: 77 Temperature: 0.900000 Total energy: -242.914652 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -242.914652 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -242.977194 (E_RNA) where: Base-Base interactions energy: -172.763 where: short stacking energy: -69.514 Base-Backbone interact. energy: -0.090 local terms energy: -70.123815 where: bonds (distance) C4'-P energy: -15.998 bonds (distance) P-C4' energy: -13.475 flat angles C4'-P-C4' energy: -13.945 flat angles P-C4'-P energy: -5.031 tors. eta vs tors. theta energy: -21.676 Dist. restrs. and SS energy: 0.063 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 77 Temperature: 0.950000 Total energy: -247.837418 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -247.837418 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -248.289573 (E_RNA) where: Base-Base interactions energy: -165.237 where: short stacking energy: -68.679 Base-Backbone interact. energy: -0.243 local terms energy: -82.809304 where: bonds (distance) C4'-P energy: -15.489 bonds (distance) P-C4' energy: -16.878 flat angles C4'-P-C4' energy: -18.646 flat angles P-C4'-P energy: -12.455 tors. eta vs tors. theta energy: -19.342 Dist. restrs. and SS energy: 0.452 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 77 Temperature: 1.000000 Total energy: -231.198793 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -231.198793 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -231.620072 (E_RNA) where: Base-Base interactions energy: -160.760 where: short stacking energy: -67.610 Base-Backbone interact. energy: -0.039 local terms energy: -70.820772 where: bonds (distance) C4'-P energy: -11.523 bonds (distance) P-C4' energy: -15.833 flat angles C4'-P-C4' energy: -12.274 flat angles P-C4'-P energy: -14.190 tors. eta vs tors. theta energy: -17.001 Dist. restrs. and SS energy: 0.421 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 77 Temperature: 1.050000 Total energy: -233.844429 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -233.844429 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -234.351018 (E_RNA) where: Base-Base interactions energy: -160.658 where: short stacking energy: -72.270 Base-Backbone interact. energy: -0.034 local terms energy: -73.659758 where: bonds (distance) C4'-P energy: -12.789 bonds (distance) P-C4' energy: -13.235 flat angles C4'-P-C4' energy: -15.862 flat angles P-C4'-P energy: -12.294 tors. eta vs tors. theta energy: -19.480 Dist. restrs. and SS energy: 0.507 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 77 Temperature: 1.100000 Total energy: -217.383692 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -217.383692 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -217.522974 (E_RNA) where: Base-Base interactions energy: -142.415 where: short stacking energy: -65.304 Base-Backbone interact. energy: -0.239 local terms energy: -74.868294 where: bonds (distance) C4'-P energy: -14.958 bonds (distance) P-C4' energy: -17.386 flat angles C4'-P-C4' energy: -12.817 flat angles P-C4'-P energy: -9.422 tors. eta vs tors. theta energy: -20.285 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: 6, replica: 1 ===================================== Write number: 77 Temperature: 1.150000 Total energy: -202.367500 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -202.367500 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -202.424521 (E_RNA) where: Base-Base interactions energy: -132.081 where: short stacking energy: -67.737 Base-Backbone interact. energy: -0.025 local terms energy: -70.317756 where: bonds (distance) C4'-P energy: -10.953 bonds (distance) P-C4' energy: -14.103 flat angles C4'-P-C4' energy: -17.333 flat angles P-C4'-P energy: -8.049 tors. eta vs tors. theta energy: -19.879 Dist. restrs. and SS energy: 0.057 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 77 Temperature: 1.200000 Total energy: -194.970071 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -194.970071 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -194.973111 (E_RNA) where: Base-Base interactions energy: -125.182 where: short stacking energy: -62.124 Base-Backbone interact. energy: -0.005 local terms energy: -69.786794 where: bonds (distance) C4'-P energy: -12.810 bonds (distance) P-C4' energy: -11.676 flat angles C4'-P-C4' energy: -13.434 flat angles P-C4'-P energy: -10.984 tors. eta vs tors. theta energy: -20.883 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: 8, replica: 10 ===================================== Write number: 77 Temperature: 1.250000 Total energy: -197.159902 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -197.159902 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -197.209277 (E_RNA) where: Base-Base interactions energy: -119.838 where: short stacking energy: -62.098 Base-Backbone interact. energy: -0.117 local terms energy: -77.253895 where: bonds (distance) C4'-P energy: -18.308 bonds (distance) P-C4' energy: -11.619 flat angles C4'-P-C4' energy: -17.754 flat angles P-C4'-P energy: -13.386 tors. eta vs tors. theta energy: -16.186 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: 77 Temperature: 1.300000 Total energy: -152.327500 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -152.327500 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -152.541510 (E_RNA) where: Base-Base interactions energy: -89.163 where: short stacking energy: -40.850 Base-Backbone interact. energy: -1.343 local terms energy: -62.035538 where: bonds (distance) C4'-P energy: -18.043 bonds (distance) P-C4' energy: -12.884 flat angles C4'-P-C4' energy: -11.536 flat angles P-C4'-P energy: -12.379 tors. eta vs tors. theta energy: -7.194 Dist. restrs. and SS energy: 0.214 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 77 Temperature: 1.350000 Total energy: -153.894295 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -153.894295 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -153.911404 (E_RNA) where: Base-Base interactions energy: -90.343 where: short stacking energy: -39.990 Base-Backbone interact. energy: 1.105 local terms energy: -64.673397 where: bonds (distance) C4'-P energy: -11.051 bonds (distance) P-C4' energy: -16.879 flat angles C4'-P-C4' energy: -14.389 flat angles P-C4'-P energy: -13.864 tors. eta vs tors. theta energy: -8.490 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: 6 ===================================== Write number: 78 Temperature: 0.900000 Total energy: -247.225749 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -247.225749 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -247.588011 (E_RNA) where: Base-Base interactions energy: -173.568 where: short stacking energy: -75.913 Base-Backbone interact. energy: -0.068 local terms energy: -73.951767 where: bonds (distance) C4'-P energy: -14.072 bonds (distance) P-C4' energy: -13.951 flat angles C4'-P-C4' energy: -17.141 flat angles P-C4'-P energy: -8.369 tors. eta vs tors. theta energy: -20.419 Dist. restrs. and SS energy: 0.362 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 78 Temperature: 0.950000 Total energy: -237.291489 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -237.291489 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -237.877534 (E_RNA) where: Base-Base interactions energy: -160.295 where: short stacking energy: -70.502 Base-Backbone interact. energy: -0.005 local terms energy: -77.577194 where: bonds (distance) C4'-P energy: -15.211 bonds (distance) P-C4' energy: -15.483 flat angles C4'-P-C4' energy: -15.715 flat angles P-C4'-P energy: -11.492 tors. eta vs tors. theta energy: -19.677 Dist. restrs. and SS energy: 0.586 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 78 Temperature: 1.000000 Total energy: -230.038285 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -230.038285 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -230.571898 (E_RNA) where: Base-Base interactions energy: -151.262 where: short stacking energy: -72.045 Base-Backbone interact. energy: -0.158 local terms energy: -79.151153 where: bonds (distance) C4'-P energy: -19.181 bonds (distance) P-C4' energy: -14.896 flat angles C4'-P-C4' energy: -14.724 flat angles P-C4'-P energy: -10.813 tors. eta vs tors. theta energy: -19.538 Dist. restrs. and SS energy: 0.534 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 78 Temperature: 1.050000 Total energy: -228.474602 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -228.474602 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -228.745368 (E_RNA) where: Base-Base interactions energy: -154.596 where: short stacking energy: -63.242 Base-Backbone interact. energy: -0.057 local terms energy: -74.092093 where: bonds (distance) C4'-P energy: -7.079 bonds (distance) P-C4' energy: -15.564 flat angles C4'-P-C4' energy: -17.990 flat angles P-C4'-P energy: -11.352 tors. eta vs tors. theta energy: -22.106 Dist. restrs. and SS energy: 0.271 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 78 Temperature: 1.100000 Total energy: -220.968455 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -220.968455 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -221.814544 (E_RNA) where: Base-Base interactions energy: -147.883 where: short stacking energy: -66.164 Base-Backbone interact. energy: -0.100 local terms energy: -73.832218 where: bonds (distance) C4'-P energy: -13.198 bonds (distance) P-C4' energy: -12.125 flat angles C4'-P-C4' energy: -18.671 flat angles P-C4'-P energy: -10.239 tors. eta vs tors. theta energy: -19.598 Dist. restrs. and SS energy: 0.846 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 78 Temperature: 1.150000 Total energy: -217.814423 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -217.814423 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -218.178228 (E_RNA) where: Base-Base interactions energy: -145.215 where: short stacking energy: -72.437 Base-Backbone interact. energy: -0.071 local terms energy: -72.891274 where: bonds (distance) C4'-P energy: -13.721 bonds (distance) P-C4' energy: -12.721 flat angles C4'-P-C4' energy: -13.721 flat angles P-C4'-P energy: -12.741 tors. eta vs tors. theta energy: -19.987 Dist. restrs. and SS energy: 0.364 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 78 Temperature: 1.200000 Total energy: -187.345139 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -187.345139 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -187.772694 (E_RNA) where: Base-Base interactions energy: -126.539 where: short stacking energy: -50.710 Base-Backbone interact. energy: -0.311 local terms energy: -60.922593 where: bonds (distance) C4'-P energy: -12.763 bonds (distance) P-C4' energy: -14.447 flat angles C4'-P-C4' energy: -14.630 flat angles P-C4'-P energy: -10.061 tors. eta vs tors. theta energy: -9.022 Dist. restrs. and SS energy: 0.428 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 78 Temperature: 1.250000 Total energy: -182.039525 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -182.039525 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -182.234804 (E_RNA) where: Base-Base interactions energy: -117.493 where: short stacking energy: -55.472 Base-Backbone interact. energy: -0.129 local terms energy: -64.612641 where: bonds (distance) C4'-P energy: -15.901 bonds (distance) P-C4' energy: -12.686 flat angles C4'-P-C4' energy: -17.230 flat angles P-C4'-P energy: -7.330 tors. eta vs tors. theta energy: -11.464 Dist. restrs. and SS energy: 0.195 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 78 Temperature: 1.300000 Total energy: -156.786220 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -156.786220 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -156.977789 (E_RNA) where: Base-Base interactions energy: -95.604 where: short stacking energy: -45.368 Base-Backbone interact. energy: -0.149 local terms energy: -61.224488 where: bonds (distance) C4'-P energy: -13.646 bonds (distance) P-C4' energy: -15.691 flat angles C4'-P-C4' energy: -14.125 flat angles P-C4'-P energy: -6.943 tors. eta vs tors. theta energy: -10.820 Dist. restrs. and SS energy: 0.192 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 78 Temperature: 1.350000 Total energy: -164.474890 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -164.474890 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -164.526659 (E_RNA) where: Base-Base interactions energy: -102.504 where: short stacking energy: -44.674 Base-Backbone interact. energy: 1.839 local terms energy: -63.861718 where: bonds (distance) C4'-P energy: -16.427 bonds (distance) P-C4' energy: -15.858 flat angles C4'-P-C4' energy: -14.039 flat angles P-C4'-P energy: -5.907 tors. eta vs tors. theta energy: -11.631 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: 1, replica: 6 ===================================== Write number: 79 Temperature: 0.900000 Total energy: -235.656479 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -235.656479 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -235.768409 (E_RNA) where: Base-Base interactions energy: -159.021 where: short stacking energy: -66.457 Base-Backbone interact. energy: -0.146 local terms energy: -76.601042 where: bonds (distance) C4'-P energy: -14.109 bonds (distance) P-C4' energy: -14.809 flat angles C4'-P-C4' energy: -17.067 flat angles P-C4'-P energy: -12.470 tors. eta vs tors. theta energy: -18.146 Dist. restrs. and SS energy: 0.112 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 79 Temperature: 0.950000 Total energy: -225.801704 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -225.801704 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -225.864934 (E_RNA) where: Base-Base interactions energy: -148.399 where: short stacking energy: -68.827 Base-Backbone interact. energy: -0.159 local terms energy: -77.306295 where: bonds (distance) C4'-P energy: -17.976 bonds (distance) P-C4' energy: -15.299 flat angles C4'-P-C4' energy: -14.058 flat angles P-C4'-P energy: -12.161 tors. eta vs tors. theta energy: -17.813 Dist. restrs. and SS energy: 0.063 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 79 Temperature: 1.000000 Total energy: -217.282813 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -217.282813 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -217.308178 (E_RNA) where: Base-Base interactions energy: -147.616 where: short stacking energy: -67.032 Base-Backbone interact. energy: -0.104 local terms energy: -69.587456 where: bonds (distance) C4'-P energy: -14.028 bonds (distance) P-C4' energy: -9.408 flat angles C4'-P-C4' energy: -18.438 flat angles P-C4'-P energy: -9.274 tors. eta vs tors. theta energy: -18.440 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: 79 Temperature: 1.050000 Total energy: -235.886649 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -235.886649 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -235.904930 (E_RNA) where: Base-Base interactions energy: -161.775 where: short stacking energy: -70.461 Base-Backbone interact. energy: 0.390 local terms energy: -74.520131 where: bonds (distance) C4'-P energy: -11.472 bonds (distance) P-C4' energy: -13.862 flat angles C4'-P-C4' energy: -17.007 flat angles P-C4'-P energy: -10.639 tors. eta vs tors. theta energy: -21.540 Dist. restrs. and SS energy: 0.018 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 79 Temperature: 1.100000 Total energy: -206.878760 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -206.878760 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -206.878760 (E_RNA) where: Base-Base interactions energy: -129.046 where: short stacking energy: -69.215 Base-Backbone interact. energy: -0.009 local terms energy: -77.824201 where: bonds (distance) C4'-P energy: -11.853 bonds (distance) P-C4' energy: -16.864 flat angles C4'-P-C4' energy: -18.435 flat angles P-C4'-P energy: -8.076 tors. eta vs tors. theta energy: -22.595 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: 6, replica: 8 ===================================== Write number: 79 Temperature: 1.150000 Total energy: -206.921860 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -206.921860 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -207.066971 (E_RNA) where: Base-Base interactions energy: -139.240 where: short stacking energy: -62.619 Base-Backbone interact. energy: -0.036 local terms energy: -67.791529 where: bonds (distance) C4'-P energy: -11.146 bonds (distance) P-C4' energy: -14.314 flat angles C4'-P-C4' energy: -14.878 flat angles P-C4'-P energy: -9.067 tors. eta vs tors. theta energy: -18.386 Dist. restrs. and SS energy: 0.145 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 79 Temperature: 1.200000 Total energy: -184.415576 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -184.415576 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -184.960243 (E_RNA) where: Base-Base interactions energy: -117.481 where: short stacking energy: -56.045 Base-Backbone interact. energy: -0.283 local terms energy: -67.195795 where: bonds (distance) C4'-P energy: -13.559 bonds (distance) P-C4' energy: -11.206 flat angles C4'-P-C4' energy: -15.714 flat angles P-C4'-P energy: -10.197 tors. eta vs tors. theta energy: -16.519 Dist. restrs. and SS energy: 0.545 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 79 Temperature: 1.250000 Total energy: -199.257019 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -199.257019 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -199.333101 (E_RNA) where: Base-Base interactions energy: -127.886 where: short stacking energy: -59.999 Base-Backbone interact. energy: -0.769 local terms energy: -70.677666 where: bonds (distance) C4'-P energy: -14.544 bonds (distance) P-C4' energy: -14.384 flat angles C4'-P-C4' energy: -11.458 flat angles P-C4'-P energy: -13.593 tors. eta vs tors. theta energy: -16.700 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: 79 Temperature: 1.300000 Total energy: -157.974351 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -157.974351 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -157.986841 (E_RNA) where: Base-Base interactions energy: -99.111 where: short stacking energy: -47.926 Base-Backbone interact. energy: 0.025 local terms energy: -58.901036 where: bonds (distance) C4'-P energy: -13.402 bonds (distance) P-C4' energy: -11.535 flat angles C4'-P-C4' energy: -12.386 flat angles P-C4'-P energy: -10.170 tors. eta vs tors. theta energy: -11.408 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: 10, replica: 2 ===================================== Write number: 79 Temperature: 1.350000 Total energy: -155.020010 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -155.020010 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -155.020010 (E_RNA) where: Base-Base interactions energy: -100.423 where: short stacking energy: -41.978 Base-Backbone interact. energy: -0.708 local terms energy: -53.888282 where: bonds (distance) C4'-P energy: -15.186 bonds (distance) P-C4' energy: -13.818 flat angles C4'-P-C4' energy: -11.339 flat angles P-C4'-P energy: -4.203 tors. eta vs tors. theta energy: -9.343 Dist. restrs. and SS energy: 0.000 (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: 80 Temperature: 0.900000 Total energy: -244.009625 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -244.009625 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -244.393236 (E_RNA) where: Base-Base interactions energy: -164.716 where: short stacking energy: -60.499 Base-Backbone interact. energy: -0.974 local terms energy: -78.702955 where: bonds (distance) C4'-P energy: -14.735 bonds (distance) P-C4' energy: -14.588 flat angles C4'-P-C4' energy: -14.629 flat angles P-C4'-P energy: -12.717 tors. eta vs tors. theta energy: -22.033 Dist. restrs. and SS energy: 0.384 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 80 Temperature: 0.950000 Total energy: -227.126032 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -227.126032 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -227.377997 (E_RNA) where: Base-Base interactions energy: -152.961 where: short stacking energy: -74.696 Base-Backbone interact. energy: 0.077 local terms energy: -74.494071 where: bonds (distance) C4'-P energy: -16.040 bonds (distance) P-C4' energy: -14.788 flat angles C4'-P-C4' energy: -16.016 flat angles P-C4'-P energy: -7.917 tors. eta vs tors. theta energy: -19.733 Dist. restrs. and SS energy: 0.252 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 80 Temperature: 1.000000 Total energy: -226.612785 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -226.612785 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -226.736859 (E_RNA) where: Base-Base interactions energy: -147.118 where: short stacking energy: -67.332 Base-Backbone interact. energy: -0.176 local terms energy: -79.442560 where: bonds (distance) C4'-P energy: -15.055 bonds (distance) P-C4' energy: -19.786 flat angles C4'-P-C4' energy: -13.331 flat angles P-C4'-P energy: -8.962 tors. eta vs tors. theta energy: -22.309 Dist. restrs. and SS energy: 0.124 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 80 Temperature: 1.050000 Total energy: -210.261937 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -210.261937 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -210.501159 (E_RNA) where: Base-Base interactions energy: -145.468 where: short stacking energy: -58.794 Base-Backbone interact. energy: 0.012 local terms energy: -65.045359 where: bonds (distance) C4'-P energy: -12.500 bonds (distance) P-C4' energy: -11.673 flat angles C4'-P-C4' energy: -12.481 flat angles P-C4'-P energy: -13.229 tors. eta vs tors. theta energy: -15.162 Dist. restrs. and SS energy: 0.239 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 80 Temperature: 1.100000 Total energy: -223.017598 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -223.017598 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -223.065517 (E_RNA) where: Base-Base interactions energy: -151.394 where: short stacking energy: -67.197 Base-Backbone interact. energy: -0.313 local terms energy: -71.358698 where: bonds (distance) C4'-P energy: -9.604 bonds (distance) P-C4' energy: -14.531 flat angles C4'-P-C4' energy: -13.711 flat angles P-C4'-P energy: -11.535 tors. eta vs tors. theta energy: -21.976 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: 1 ===================================== Write number: 80 Temperature: 1.150000 Total energy: -197.896092 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -197.896092 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -198.297990 (E_RNA) where: Base-Base interactions energy: -128.660 where: short stacking energy: -54.628 Base-Backbone interact. energy: -0.006 local terms energy: -69.631542 where: bonds (distance) C4'-P energy: -10.251 bonds (distance) P-C4' energy: -17.180 flat angles C4'-P-C4' energy: -15.404 flat angles P-C4'-P energy: -8.049 tors. eta vs tors. theta energy: -18.748 Dist. restrs. and SS energy: 0.402 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 80 Temperature: 1.200000 Total energy: -161.660326 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -161.660326 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -162.057830 (E_RNA) where: Base-Base interactions energy: -105.043 where: short stacking energy: -47.748 Base-Backbone interact. energy: 1.184 local terms energy: -58.198933 where: bonds (distance) C4'-P energy: -13.556 bonds (distance) P-C4' energy: -14.457 flat angles C4'-P-C4' energy: -10.985 flat angles P-C4'-P energy: -7.071 tors. eta vs tors. theta energy: -12.130 Dist. restrs. and SS energy: 0.398 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 80 Temperature: 1.250000 Total energy: -157.508040 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -157.508040 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -157.597903 (E_RNA) where: Base-Base interactions energy: -92.875 where: short stacking energy: -48.113 Base-Backbone interact. energy: -0.502 local terms energy: -64.221590 where: bonds (distance) C4'-P energy: -13.952 bonds (distance) P-C4' energy: -15.850 flat angles C4'-P-C4' energy: -14.478 flat angles P-C4'-P energy: -10.217 tors. eta vs tors. theta energy: -9.726 Dist. restrs. and SS energy: 0.090 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 80 Temperature: 1.300000 Total energy: -162.109128 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -162.109128 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -162.177263 (E_RNA) where: Base-Base interactions energy: -100.083 where: short stacking energy: -42.309 Base-Backbone interact. energy: -0.005 local terms energy: -62.089092 where: bonds (distance) C4'-P energy: -9.606 bonds (distance) P-C4' energy: -17.866 flat angles C4'-P-C4' energy: -14.815 flat angles P-C4'-P energy: -13.069 tors. eta vs tors. theta energy: -6.734 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: 80 Temperature: 1.350000 Total energy: -146.140119 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -146.140119 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -146.350325 (E_RNA) where: Base-Base interactions energy: -89.764 where: short stacking energy: -37.978 Base-Backbone interact. energy: -1.485 local terms energy: -55.101137 where: bonds (distance) C4'-P energy: -9.594 bonds (distance) P-C4' energy: -16.793 flat angles C4'-P-C4' energy: -14.073 flat angles P-C4'-P energy: -9.333 tors. eta vs tors. theta energy: -5.308 Dist. restrs. and SS energy: 0.210 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 81 Temperature: 0.900000 Total energy: -245.462080 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -245.462080 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -246.254992 (E_RNA) where: Base-Base interactions energy: -165.695 where: short stacking energy: -74.243 Base-Backbone interact. energy: -0.342 local terms energy: -80.217798 where: bonds (distance) C4'-P energy: -14.452 bonds (distance) P-C4' energy: -17.047 flat angles C4'-P-C4' energy: -15.212 flat angles P-C4'-P energy: -9.450 tors. eta vs tors. theta energy: -24.057 Dist. restrs. and SS energy: 0.793 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 81 Temperature: 0.950000 Total energy: -238.171271 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -238.171271 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -238.201784 (E_RNA) where: Base-Base interactions energy: -158.137 where: short stacking energy: -72.196 Base-Backbone interact. energy: -0.046 local terms energy: -80.018880 where: bonds (distance) C4'-P energy: -14.772 bonds (distance) P-C4' energy: -12.589 flat angles C4'-P-C4' energy: -16.924 flat angles P-C4'-P energy: -13.972 tors. eta vs tors. theta energy: -21.760 Dist. restrs. and SS energy: 0.031 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 81 Temperature: 1.000000 Total energy: -227.411111 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -227.411111 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -227.452281 (E_RNA) where: Base-Base interactions energy: -141.009 where: short stacking energy: -75.230 Base-Backbone interact. energy: -0.788 local terms energy: -85.655119 where: bonds (distance) C4'-P energy: -19.160 bonds (distance) P-C4' energy: -15.355 flat angles C4'-P-C4' energy: -14.243 flat angles P-C4'-P energy: -13.093 tors. eta vs tors. theta energy: -23.804 Dist. restrs. and SS energy: 0.041 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 81 Temperature: 1.050000 Total energy: -237.639632 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -237.639632 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -238.271916 (E_RNA) where: Base-Base interactions energy: -157.933 where: short stacking energy: -67.204 Base-Backbone interact. energy: -0.100 local terms energy: -80.238950 where: bonds (distance) C4'-P energy: -15.394 bonds (distance) P-C4' energy: -17.734 flat angles C4'-P-C4' energy: -16.679 flat angles P-C4'-P energy: -8.551 tors. eta vs tors. theta energy: -21.881 Dist. restrs. and SS energy: 0.632 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 81 Temperature: 1.100000 Total energy: -218.621435 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -218.621435 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -218.928863 (E_RNA) where: Base-Base interactions energy: -142.071 where: short stacking energy: -54.831 Base-Backbone interact. energy: -0.658 local terms energy: -76.199866 where: bonds (distance) C4'-P energy: -16.362 bonds (distance) P-C4' energy: -14.346 flat angles C4'-P-C4' energy: -15.948 flat angles P-C4'-P energy: -12.066 tors. eta vs tors. theta energy: -17.479 Dist. restrs. and SS energy: 0.307 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 81 Temperature: 1.150000 Total energy: -218.670548 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -218.670548 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -218.751303 (E_RNA) where: Base-Base interactions energy: -138.542 where: short stacking energy: -62.424 Base-Backbone interact. energy: -0.164 local terms energy: -80.045755 where: bonds (distance) C4'-P energy: -15.143 bonds (distance) P-C4' energy: -12.597 flat angles C4'-P-C4' energy: -17.769 flat angles P-C4'-P energy: -12.576 tors. eta vs tors. theta energy: -21.960 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: 7, replica: 1 ===================================== Write number: 81 Temperature: 1.200000 Total energy: -189.838851 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -189.838851 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -190.705695 (E_RNA) where: Base-Base interactions energy: -118.928 where: short stacking energy: -57.910 Base-Backbone interact. energy: -0.033 local terms energy: -71.744471 where: bonds (distance) C4'-P energy: -14.515 bonds (distance) P-C4' energy: -16.853 flat angles C4'-P-C4' energy: -14.786 flat angles P-C4'-P energy: -11.936 tors. eta vs tors. theta energy: -13.654 Dist. restrs. and SS energy: 0.867 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 81 Temperature: 1.250000 Total energy: -182.714202 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -182.714202 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -182.919536 (E_RNA) where: Base-Base interactions energy: -112.871 where: short stacking energy: -58.878 Base-Backbone interact. energy: -0.892 local terms energy: -69.157492 where: bonds (distance) C4'-P energy: -12.711 bonds (distance) P-C4' energy: -12.872 flat angles C4'-P-C4' energy: -15.664 flat angles P-C4'-P energy: -12.731 tors. eta vs tors. theta energy: -15.179 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: 4 ===================================== Write number: 81 Temperature: 1.300000 Total energy: -176.005105 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -176.005105 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -176.005105 (E_RNA) where: Base-Base interactions energy: -108.058 where: short stacking energy: -48.830 Base-Backbone interact. energy: 1.564 local terms energy: -69.511466 where: bonds (distance) C4'-P energy: -11.167 bonds (distance) P-C4' energy: -18.229 flat angles C4'-P-C4' energy: -17.160 flat angles P-C4'-P energy: -8.921 tors. eta vs tors. theta energy: -14.034 Dist. restrs. and SS energy: 0.000 (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: 81 Temperature: 1.350000 Total energy: -180.645894 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -180.645894 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -180.908764 (E_RNA) where: Base-Base interactions energy: -114.791 where: short stacking energy: -54.788 Base-Backbone interact. energy: -0.655 local terms energy: -65.462795 where: bonds (distance) C4'-P energy: -13.956 bonds (distance) P-C4' energy: -13.569 flat angles C4'-P-C4' energy: -16.546 flat angles P-C4'-P energy: -4.303 tors. eta vs tors. theta energy: -17.089 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: 9 ===================================== Write number: 82 Temperature: 0.900000 Total energy: -247.676712 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -247.676712 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -248.344181 (E_RNA) where: Base-Base interactions energy: -168.449 where: short stacking energy: -73.920 Base-Backbone interact. energy: -0.183 local terms energy: -79.712552 where: bonds (distance) C4'-P energy: -13.720 bonds (distance) P-C4' energy: -15.331 flat angles C4'-P-C4' energy: -16.540 flat angles P-C4'-P energy: -14.893 tors. eta vs tors. theta energy: -19.228 Dist. restrs. and SS energy: 0.667 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 82 Temperature: 0.950000 Total energy: -239.788683 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -239.788683 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -240.102430 (E_RNA) where: Base-Base interactions energy: -158.288 where: short stacking energy: -73.253 Base-Backbone interact. energy: -0.987 local terms energy: -80.827565 where: bonds (distance) C4'-P energy: -17.455 bonds (distance) P-C4' energy: -12.762 flat angles C4'-P-C4' energy: -17.386 flat angles P-C4'-P energy: -13.215 tors. eta vs tors. theta energy: -20.010 Dist. restrs. and SS energy: 0.314 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 82 Temperature: 1.000000 Total energy: -234.181434 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -234.181434 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -234.322390 (E_RNA) where: Base-Base interactions energy: -155.917 where: short stacking energy: -72.592 Base-Backbone interact. energy: -0.017 local terms energy: -78.388267 where: bonds (distance) C4'-P energy: -15.895 bonds (distance) P-C4' energy: -14.247 flat angles C4'-P-C4' energy: -13.282 flat angles P-C4'-P energy: -10.783 tors. eta vs tors. theta energy: -24.182 Dist. restrs. and SS energy: 0.141 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 82 Temperature: 1.050000 Total energy: -211.184477 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -211.184477 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -211.465722 (E_RNA) where: Base-Base interactions energy: -140.069 where: short stacking energy: -62.240 Base-Backbone interact. energy: -0.371 local terms energy: -71.025486 where: bonds (distance) C4'-P energy: -13.953 bonds (distance) P-C4' energy: -16.209 flat angles C4'-P-C4' energy: -14.250 flat angles P-C4'-P energy: -10.984 tors. eta vs tors. theta energy: -15.629 Dist. restrs. and SS energy: 0.281 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 82 Temperature: 1.100000 Total energy: -205.031230 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -205.031230 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -205.057509 (E_RNA) where: Base-Base interactions energy: -140.030 where: short stacking energy: -67.876 Base-Backbone interact. energy: -0.036 local terms energy: -64.991182 where: bonds (distance) C4'-P energy: -13.194 bonds (distance) P-C4' energy: -16.811 flat angles C4'-P-C4' energy: -8.936 flat angles P-C4'-P energy: -9.578 tors. eta vs tors. theta energy: -16.472 Dist. restrs. and SS energy: 0.026 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 82 Temperature: 1.150000 Total energy: -211.514942 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -211.514942 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -211.619614 (E_RNA) where: Base-Base interactions energy: -144.961 where: short stacking energy: -60.153 Base-Backbone interact. energy: -0.643 local terms energy: -66.015947 where: bonds (distance) C4'-P energy: -14.916 bonds (distance) P-C4' energy: -12.612 flat angles C4'-P-C4' energy: -12.944 flat angles P-C4'-P energy: -8.475 tors. eta vs tors. theta energy: -17.068 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: 7, replica: 2 ===================================== Write number: 82 Temperature: 1.200000 Total energy: -178.002720 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -178.002720 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -178.094580 (E_RNA) where: Base-Base interactions energy: -118.480 where: short stacking energy: -56.472 Base-Backbone interact. energy: -0.447 local terms energy: -59.167428 where: bonds (distance) C4'-P energy: -15.447 bonds (distance) P-C4' energy: -9.973 flat angles C4'-P-C4' energy: -14.451 flat angles P-C4'-P energy: -7.898 tors. eta vs tors. theta energy: -11.398 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: 82 Temperature: 1.250000 Total energy: -181.163157 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -181.163157 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -181.434874 (E_RNA) where: Base-Base interactions energy: -119.417 where: short stacking energy: -58.915 Base-Backbone interact. energy: -0.022 local terms energy: -61.995847 where: bonds (distance) C4'-P energy: -11.903 bonds (distance) P-C4' energy: -13.781 flat angles C4'-P-C4' energy: -12.442 flat angles P-C4'-P energy: -11.190 tors. eta vs tors. theta energy: -12.680 Dist. restrs. and SS energy: 0.272 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 82 Temperature: 1.300000 Total energy: -189.099654 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -189.099654 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -189.528717 (E_RNA) where: Base-Base interactions energy: -122.689 where: short stacking energy: -55.948 Base-Backbone interact. energy: -0.068 local terms energy: -66.771933 where: bonds (distance) C4'-P energy: -12.023 bonds (distance) P-C4' energy: -16.125 flat angles C4'-P-C4' energy: -17.080 flat angles P-C4'-P energy: -6.193 tors. eta vs tors. theta energy: -15.351 Dist. restrs. and SS energy: 0.429 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 82 Temperature: 1.350000 Total energy: -173.454055 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -173.454055 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -173.650945 (E_RNA) where: Base-Base interactions energy: -113.211 where: short stacking energy: -54.267 Base-Backbone interact. energy: -0.031 local terms energy: -60.408749 where: bonds (distance) C4'-P energy: -4.815 bonds (distance) P-C4' energy: -13.592 flat angles C4'-P-C4' energy: -14.774 flat angles P-C4'-P energy: -11.135 tors. eta vs tors. theta energy: -16.092 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: 1, replica: 9 ===================================== Write number: 83 Temperature: 0.900000 Total energy: -247.708044 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -247.708044 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -248.100480 (E_RNA) where: Base-Base interactions energy: -163.675 where: short stacking energy: -74.552 Base-Backbone interact. energy: -0.140 local terms energy: -84.286035 where: bonds (distance) C4'-P energy: -15.219 bonds (distance) P-C4' energy: -14.112 flat angles C4'-P-C4' energy: -17.402 flat angles P-C4'-P energy: -13.659 tors. eta vs tors. theta energy: -23.894 Dist. restrs. and SS energy: 0.392 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 83 Temperature: 0.950000 Total energy: -243.062168 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -243.062168 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -243.272622 (E_RNA) where: Base-Base interactions energy: -158.633 where: short stacking energy: -63.817 Base-Backbone interact. energy: -0.869 local terms energy: -83.769949 where: bonds (distance) C4'-P energy: -17.657 bonds (distance) P-C4' energy: -17.781 flat angles C4'-P-C4' energy: -17.345 flat angles P-C4'-P energy: -12.538 tors. eta vs tors. theta energy: -18.448 Dist. restrs. and SS energy: 0.210 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 83 Temperature: 1.000000 Total energy: -232.193079 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -232.193079 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -232.445857 (E_RNA) where: Base-Base interactions energy: -157.612 where: short stacking energy: -75.281 Base-Backbone interact. energy: -1.084 local terms energy: -73.750305 where: bonds (distance) C4'-P energy: -14.070 bonds (distance) P-C4' energy: -17.312 flat angles C4'-P-C4' energy: -13.278 flat angles P-C4'-P energy: -9.675 tors. eta vs tors. theta energy: -19.416 Dist. restrs. and SS energy: 0.253 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 83 Temperature: 1.050000 Total energy: -222.684121 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -222.684121 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -222.770185 (E_RNA) where: Base-Base interactions energy: -147.788 where: short stacking energy: -63.545 Base-Backbone interact. energy: -0.012 local terms energy: -74.970406 where: bonds (distance) C4'-P energy: -8.166 bonds (distance) P-C4' energy: -18.243 flat angles C4'-P-C4' energy: -15.171 flat angles P-C4'-P energy: -13.780 tors. eta vs tors. theta energy: -19.611 Dist. restrs. and SS energy: 0.086 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 83 Temperature: 1.100000 Total energy: -197.904132 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -197.904132 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -198.040837 (E_RNA) where: Base-Base interactions energy: -129.693 where: short stacking energy: -60.647 Base-Backbone interact. energy: -1.782 local terms energy: -66.565171 where: bonds (distance) C4'-P energy: -11.229 bonds (distance) P-C4' energy: -14.498 flat angles C4'-P-C4' energy: -20.097 flat angles P-C4'-P energy: -9.172 tors. eta vs tors. theta energy: -11.570 Dist. restrs. and SS energy: 0.137 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 83 Temperature: 1.150000 Total energy: -219.701716 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -219.701716 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -219.959060 (E_RNA) where: Base-Base interactions energy: -149.616 where: short stacking energy: -66.850 Base-Backbone interact. energy: -1.190 local terms energy: -69.152701 where: bonds (distance) C4'-P energy: -10.607 bonds (distance) P-C4' energy: -11.293 flat angles C4'-P-C4' energy: -16.198 flat angles P-C4'-P energy: -11.667 tors. eta vs tors. theta energy: -19.388 Dist. restrs. and SS energy: 0.257 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 83 Temperature: 1.200000 Total energy: -182.602132 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -182.602132 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -182.666327 (E_RNA) where: Base-Base interactions energy: -112.283 where: short stacking energy: -47.399 Base-Backbone interact. energy: -0.003 local terms energy: -70.379947 where: bonds (distance) C4'-P energy: -16.886 bonds (distance) P-C4' energy: -14.791 flat angles C4'-P-C4' energy: -12.517 flat angles P-C4'-P energy: -12.095 tors. eta vs tors. theta energy: -14.091 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: 4 ===================================== Write number: 83 Temperature: 1.250000 Total energy: -184.781640 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -184.781640 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -184.794772 (E_RNA) where: Base-Base interactions energy: -115.603 where: short stacking energy: -55.784 Base-Backbone interact. energy: -0.049 local terms energy: -69.143017 where: bonds (distance) C4'-P energy: -15.405 bonds (distance) P-C4' energy: -17.371 flat angles C4'-P-C4' energy: -18.202 flat angles P-C4'-P energy: -5.745 tors. eta vs tors. theta energy: -12.420 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: 1 ===================================== Write number: 83 Temperature: 1.300000 Total energy: -184.593229 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -184.593229 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -184.857663 (E_RNA) where: Base-Base interactions energy: -119.889 where: short stacking energy: -50.170 Base-Backbone interact. energy: -0.148 local terms energy: -64.820528 where: bonds (distance) C4'-P energy: -7.157 bonds (distance) P-C4' energy: -15.077 flat angles C4'-P-C4' energy: -15.651 flat angles P-C4'-P energy: -12.862 tors. eta vs tors. theta energy: -14.073 Dist. restrs. and SS energy: 0.264 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 83 Temperature: 1.350000 Total energy: -147.623534 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -147.623534 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -147.630814 (E_RNA) where: Base-Base interactions energy: -86.933 where: short stacking energy: -36.891 Base-Backbone interact. energy: -0.052 local terms energy: -60.645143 where: bonds (distance) C4'-P energy: -15.405 bonds (distance) P-C4' energy: -13.837 flat angles C4'-P-C4' energy: -12.613 flat angles P-C4'-P energy: -8.013 tors. eta vs tors. theta energy: -10.776 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: 6 ===================================== Write number: 84 Temperature: 0.900000 Total energy: -251.788313 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -251.788313 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -252.122458 (E_RNA) where: Base-Base interactions energy: -165.895 where: short stacking energy: -73.947 Base-Backbone interact. energy: -0.010 local terms energy: -86.217936 where: bonds (distance) C4'-P energy: -16.060 bonds (distance) P-C4' energy: -18.436 flat angles C4'-P-C4' energy: -16.058 flat angles P-C4'-P energy: -13.359 tors. eta vs tors. theta energy: -22.305 Dist. restrs. and SS energy: 0.334 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 84 Temperature: 0.950000 Total energy: -236.558881 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -236.558881 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -236.717820 (E_RNA) where: Base-Base interactions energy: -158.281 where: short stacking energy: -77.150 Base-Backbone interact. energy: -0.060 local terms energy: -78.376925 where: bonds (distance) C4'-P energy: -12.131 bonds (distance) P-C4' energy: -13.541 flat angles C4'-P-C4' energy: -16.510 flat angles P-C4'-P energy: -14.488 tors. eta vs tors. theta energy: -21.707 Dist. restrs. and SS energy: 0.159 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 84 Temperature: 1.000000 Total energy: -236.752193 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -236.752193 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -236.922404 (E_RNA) where: Base-Base interactions energy: -157.857 where: short stacking energy: -67.459 Base-Backbone interact. energy: -0.731 local terms energy: -78.333923 where: bonds (distance) C4'-P energy: -17.285 bonds (distance) P-C4' energy: -14.473 flat angles C4'-P-C4' energy: -16.257 flat angles P-C4'-P energy: -11.692 tors. eta vs tors. theta energy: -18.627 Dist. restrs. and SS energy: 0.170 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 84 Temperature: 1.050000 Total energy: -229.200066 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -229.200066 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -229.226766 (E_RNA) where: Base-Base interactions energy: -148.802 where: short stacking energy: -65.391 Base-Backbone interact. energy: -0.238 local terms energy: -80.186809 where: bonds (distance) C4'-P energy: -16.424 bonds (distance) P-C4' energy: -16.859 flat angles C4'-P-C4' energy: -17.409 flat angles P-C4'-P energy: -10.117 tors. eta vs tors. theta energy: -19.378 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: 5, replica: 10 ===================================== Write number: 84 Temperature: 1.100000 Total energy: -229.806152 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -229.806152 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -229.888129 (E_RNA) where: Base-Base interactions energy: -155.402 where: short stacking energy: -68.374 Base-Backbone interact. energy: -0.155 local terms energy: -74.331410 where: bonds (distance) C4'-P energy: -12.826 bonds (distance) P-C4' energy: -12.738 flat angles C4'-P-C4' energy: -15.903 flat angles P-C4'-P energy: -13.117 tors. eta vs tors. theta energy: -19.747 Dist. restrs. and SS energy: 0.082 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 84 Temperature: 1.150000 Total energy: -199.503772 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -199.503772 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -199.996279 (E_RNA) where: Base-Base interactions energy: -134.445 where: short stacking energy: -60.593 Base-Backbone interact. energy: -0.020 local terms energy: -65.531276 where: bonds (distance) C4'-P energy: -11.998 bonds (distance) P-C4' energy: -14.554 flat angles C4'-P-C4' energy: -14.726 flat angles P-C4'-P energy: -8.832 tors. eta vs tors. theta energy: -15.421 Dist. restrs. and SS energy: 0.493 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 84 Temperature: 1.200000 Total energy: -170.657471 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -170.657471 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -170.841672 (E_RNA) where: Base-Base interactions energy: -102.578 where: short stacking energy: -51.029 Base-Backbone interact. energy: -0.225 local terms energy: -68.038971 where: bonds (distance) C4'-P energy: -11.931 bonds (distance) P-C4' energy: -11.540 flat angles C4'-P-C4' energy: -16.842 flat angles P-C4'-P energy: -12.432 tors. eta vs tors. theta energy: -15.294 Dist. restrs. and SS energy: 0.184 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 84 Temperature: 1.250000 Total energy: -157.435200 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -157.435200 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -157.537321 (E_RNA) where: Base-Base interactions energy: -91.463 where: short stacking energy: -45.194 Base-Backbone interact. energy: 1.048 local terms energy: -67.122136 where: bonds (distance) C4'-P energy: -14.653 bonds (distance) P-C4' energy: -18.186 flat angles C4'-P-C4' energy: -15.090 flat angles P-C4'-P energy: -10.409 tors. eta vs tors. theta energy: -8.784 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: 84 Temperature: 1.300000 Total energy: -150.139553 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -150.139553 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -150.155470 (E_RNA) where: Base-Base interactions energy: -97.002 where: short stacking energy: -31.617 Base-Backbone interact. energy: -0.191 local terms energy: -52.962514 where: bonds (distance) C4'-P energy: -8.248 bonds (distance) P-C4' energy: -16.729 flat angles C4'-P-C4' energy: -15.485 flat angles P-C4'-P energy: -7.484 tors. eta vs tors. theta energy: -5.016 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: 1 ===================================== Write number: 84 Temperature: 1.350000 Total energy: -170.556933 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -170.556933 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -170.932458 (E_RNA) where: Base-Base interactions energy: -116.974 where: short stacking energy: -52.486 Base-Backbone interact. energy: 0.518 local terms energy: -54.475738 where: bonds (distance) C4'-P energy: -6.836 bonds (distance) P-C4' energy: -10.902 flat angles C4'-P-C4' energy: -13.247 flat angles P-C4'-P energy: -9.473 tors. eta vs tors. theta energy: -14.018 Dist. restrs. and SS energy: 0.376 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 85 Temperature: 0.900000 Total energy: -246.985449 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -246.985449 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -247.237483 (E_RNA) where: Base-Base interactions energy: -152.757 where: short stacking energy: -72.404 Base-Backbone interact. energy: -3.628 local terms energy: -90.852172 where: bonds (distance) C4'-P energy: -17.579 bonds (distance) P-C4' energy: -16.682 flat angles C4'-P-C4' energy: -19.058 flat angles P-C4'-P energy: -13.602 tors. eta vs tors. theta energy: -23.932 Dist. restrs. and SS energy: 0.252 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 85 Temperature: 0.950000 Total energy: -237.315137 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -237.315137 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -237.877728 (E_RNA) where: Base-Base interactions energy: -161.455 where: short stacking energy: -71.600 Base-Backbone interact. energy: 0.634 local terms energy: -77.056760 where: bonds (distance) C4'-P energy: -15.183 bonds (distance) P-C4' energy: -11.633 flat angles C4'-P-C4' energy: -14.826 flat angles P-C4'-P energy: -13.356 tors. eta vs tors. theta energy: -22.059 Dist. restrs. and SS energy: 0.563 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 85 Temperature: 1.000000 Total energy: -228.969637 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -228.969637 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -229.425508 (E_RNA) where: Base-Base interactions energy: -154.805 where: short stacking energy: -66.591 Base-Backbone interact. energy: -0.100 local terms energy: -74.519906 where: bonds (distance) C4'-P energy: -11.597 bonds (distance) P-C4' energy: -17.591 flat angles C4'-P-C4' energy: -15.734 flat angles P-C4'-P energy: -8.600 tors. eta vs tors. theta energy: -20.999 Dist. restrs. and SS energy: 0.456 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 85 Temperature: 1.050000 Total energy: -226.277394 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -226.277394 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -226.759690 (E_RNA) where: Base-Base interactions energy: -150.132 where: short stacking energy: -62.484 Base-Backbone interact. energy: -0.934 local terms energy: -75.693724 where: bonds (distance) C4'-P energy: -16.237 bonds (distance) P-C4' energy: -15.150 flat angles C4'-P-C4' energy: -15.657 flat angles P-C4'-P energy: -9.051 tors. eta vs tors. theta energy: -19.598 Dist. restrs. and SS energy: 0.482 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 85 Temperature: 1.100000 Total energy: -223.758017 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -223.758017 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -224.228808 (E_RNA) where: Base-Base interactions energy: -157.063 where: short stacking energy: -64.930 Base-Backbone interact. energy: -0.751 local terms energy: -66.415506 where: bonds (distance) C4'-P energy: -12.424 bonds (distance) P-C4' energy: -12.313 flat angles C4'-P-C4' energy: -16.272 flat angles P-C4'-P energy: -7.431 tors. eta vs tors. theta energy: -17.975 Dist. restrs. and SS energy: 0.471 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 85 Temperature: 1.150000 Total energy: -206.199457 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -206.199457 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -206.249343 (E_RNA) where: Base-Base interactions energy: -133.899 where: short stacking energy: -58.565 Base-Backbone interact. energy: -0.144 local terms energy: -72.206507 where: bonds (distance) C4'-P energy: -14.231 bonds (distance) P-C4' energy: -15.692 flat angles C4'-P-C4' energy: -15.545 flat angles P-C4'-P energy: -9.239 tors. eta vs tors. theta energy: -17.501 Dist. restrs. and SS energy: 0.050 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 85 Temperature: 1.200000 Total energy: -183.063902 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -183.063902 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -183.087985 (E_RNA) where: Base-Base interactions energy: -109.482 where: short stacking energy: -50.809 Base-Backbone interact. energy: -0.452 local terms energy: -73.154581 where: bonds (distance) C4'-P energy: -15.694 bonds (distance) P-C4' energy: -15.913 flat angles C4'-P-C4' energy: -16.406 flat angles P-C4'-P energy: -11.680 tors. eta vs tors. theta energy: -13.462 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: 2 ===================================== Write number: 85 Temperature: 1.250000 Total energy: -162.011848 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -162.011848 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -162.067760 (E_RNA) where: Base-Base interactions energy: -97.024 where: short stacking energy: -36.870 Base-Backbone interact. energy: -0.935 local terms energy: -64.108535 where: bonds (distance) C4'-P energy: -14.123 bonds (distance) P-C4' energy: -15.926 flat angles C4'-P-C4' energy: -14.446 flat angles P-C4'-P energy: -12.220 tors. eta vs tors. theta energy: -7.394 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: 7 ===================================== Write number: 85 Temperature: 1.300000 Total energy: -166.547803 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -166.547803 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -166.547803 (E_RNA) where: Base-Base interactions energy: -103.609 where: short stacking energy: -48.955 Base-Backbone interact. energy: -0.259 local terms energy: -62.679432 where: bonds (distance) C4'-P energy: -12.155 bonds (distance) P-C4' energy: -12.781 flat angles C4'-P-C4' energy: -13.827 flat angles P-C4'-P energy: -11.097 tors. eta vs tors. theta energy: -12.819 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 85 Temperature: 1.350000 Total energy: -168.911832 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -168.911832 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -169.023377 (E_RNA) where: Base-Base interactions energy: -104.592 where: short stacking energy: -47.834 Base-Backbone interact. energy: -1.113 local terms energy: -63.319314 where: bonds (distance) C4'-P energy: -9.341 bonds (distance) P-C4' energy: -14.963 flat angles C4'-P-C4' energy: -13.791 flat angles P-C4'-P energy: -11.221 tors. eta vs tors. theta energy: -14.004 Dist. restrs. and SS energy: 0.112 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 86 Temperature: 0.900000 Total energy: -245.283614 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -245.283614 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -245.514141 (E_RNA) where: Base-Base interactions energy: -163.689 where: short stacking energy: -65.235 Base-Backbone interact. energy: -0.242 local terms energy: -81.583207 where: bonds (distance) C4'-P energy: -13.796 bonds (distance) P-C4' energy: -18.647 flat angles C4'-P-C4' energy: -17.551 flat angles P-C4'-P energy: -9.837 tors. eta vs tors. theta energy: -21.752 Dist. restrs. and SS energy: 0.231 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 86 Temperature: 0.950000 Total energy: -241.376365 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -241.376365 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -241.669368 (E_RNA) where: Base-Base interactions energy: -164.222 where: short stacking energy: -80.271 Base-Backbone interact. energy: -0.000 local terms energy: -77.447587 where: bonds (distance) C4'-P energy: -13.020 bonds (distance) P-C4' energy: -12.193 flat angles C4'-P-C4' energy: -19.753 flat angles P-C4'-P energy: -8.470 tors. eta vs tors. theta energy: -24.011 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: 3, replica: 8 ===================================== Write number: 86 Temperature: 1.000000 Total energy: -243.194627 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -243.194627 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -243.600807 (E_RNA) where: Base-Base interactions energy: -164.581 where: short stacking energy: -71.909 Base-Backbone interact. energy: -0.718 local terms energy: -78.302509 where: bonds (distance) C4'-P energy: -13.328 bonds (distance) P-C4' energy: -16.429 flat angles C4'-P-C4' energy: -15.911 flat angles P-C4'-P energy: -9.605 tors. eta vs tors. theta energy: -23.030 Dist. restrs. and SS energy: 0.406 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 86 Temperature: 1.050000 Total energy: -222.715726 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -222.715726 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -222.769802 (E_RNA) where: Base-Base interactions energy: -148.705 where: short stacking energy: -66.801 Base-Backbone interact. energy: -0.263 local terms energy: -73.802290 where: bonds (distance) C4'-P energy: -11.638 bonds (distance) P-C4' energy: -14.134 flat angles C4'-P-C4' energy: -18.027 flat angles P-C4'-P energy: -11.615 tors. eta vs tors. theta energy: -18.389 Dist. restrs. and SS energy: 0.054 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 86 Temperature: 1.100000 Total energy: -216.677405 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -216.677405 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -216.824399 (E_RNA) where: Base-Base interactions energy: -139.463 where: short stacking energy: -62.140 Base-Backbone interact. energy: -0.527 local terms energy: -76.834540 where: bonds (distance) C4'-P energy: -17.346 bonds (distance) P-C4' energy: -11.291 flat angles C4'-P-C4' energy: -16.470 flat angles P-C4'-P energy: -13.236 tors. eta vs tors. theta energy: -18.492 Dist. restrs. and SS energy: 0.147 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 86 Temperature: 1.150000 Total energy: -203.548053 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -203.548053 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -203.548053 (E_RNA) where: Base-Base interactions energy: -128.054 where: short stacking energy: -60.681 Base-Backbone interact. energy: -0.079 local terms energy: -75.414646 where: bonds (distance) C4'-P energy: -14.830 bonds (distance) P-C4' energy: -17.793 flat angles C4'-P-C4' energy: -13.747 flat angles P-C4'-P energy: -10.527 tors. eta vs tors. theta energy: -18.517 Dist. restrs. and SS energy: 0.000 (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: 86 Temperature: 1.200000 Total energy: -172.288917 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -172.288917 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -172.311915 (E_RNA) where: Base-Base interactions energy: -106.162 where: short stacking energy: -53.633 Base-Backbone interact. energy: -0.097 local terms energy: -66.052798 where: bonds (distance) C4'-P energy: -14.507 bonds (distance) P-C4' energy: -12.468 flat angles C4'-P-C4' energy: -13.798 flat angles P-C4'-P energy: -10.360 tors. eta vs tors. theta energy: -14.921 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: 2 ===================================== Write number: 86 Temperature: 1.250000 Total energy: -165.097201 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -165.097201 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -165.185081 (E_RNA) where: Base-Base interactions energy: -101.607 where: short stacking energy: -46.779 Base-Backbone interact. energy: 0.825 local terms energy: -64.402696 where: bonds (distance) C4'-P energy: -13.738 bonds (distance) P-C4' energy: -16.011 flat angles C4'-P-C4' energy: -15.034 flat angles P-C4'-P energy: -6.529 tors. eta vs tors. theta energy: -13.091 Dist. restrs. and SS energy: 0.088 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 86 Temperature: 1.300000 Total energy: -164.918673 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -164.918673 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -164.936068 (E_RNA) where: Base-Base interactions energy: -105.371 where: short stacking energy: -46.805 Base-Backbone interact. energy: -0.142 local terms energy: -59.422773 where: bonds (distance) C4'-P energy: -13.531 bonds (distance) P-C4' energy: -11.110 flat angles C4'-P-C4' energy: -16.898 flat angles P-C4'-P energy: -9.330 tors. eta vs tors. theta energy: -8.553 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: 10, replica: 7 ===================================== Write number: 86 Temperature: 1.350000 Total energy: -162.964257 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -162.964257 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -163.150300 (E_RNA) where: Base-Base interactions energy: -103.070 where: short stacking energy: -47.763 Base-Backbone interact. energy: -1.375 local terms energy: -58.705206 where: bonds (distance) C4'-P energy: -14.392 bonds (distance) P-C4' energy: -9.698 flat angles C4'-P-C4' energy: -15.140 flat angles P-C4'-P energy: -5.162 tors. eta vs tors. theta energy: -14.313 Dist. restrs. and SS energy: 0.186 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 87 Temperature: 0.900000 Total energy: -242.994981 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -242.994981 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -243.399998 (E_RNA) where: Base-Base interactions energy: -159.500 where: short stacking energy: -74.765 Base-Backbone interact. energy: -0.832 local terms energy: -83.068573 where: bonds (distance) C4'-P energy: -15.072 bonds (distance) P-C4' energy: -17.595 flat angles C4'-P-C4' energy: -18.115 flat angles P-C4'-P energy: -9.579 tors. eta vs tors. theta energy: -22.708 Dist. restrs. and SS energy: 0.405 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 87 Temperature: 0.950000 Total energy: -236.095496 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -236.095496 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -236.701829 (E_RNA) where: Base-Base interactions energy: -155.743 where: short stacking energy: -72.140 Base-Backbone interact. energy: -0.002 local terms energy: -80.957640 where: bonds (distance) C4'-P energy: -15.600 bonds (distance) P-C4' energy: -12.039 flat angles C4'-P-C4' energy: -18.596 flat angles P-C4'-P energy: -13.491 tors. eta vs tors. theta energy: -21.233 Dist. restrs. and SS energy: 0.606 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 87 Temperature: 1.000000 Total energy: -230.365603 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -230.365603 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -230.376559 (E_RNA) where: Base-Base interactions energy: -150.407 where: short stacking energy: -65.063 Base-Backbone interact. energy: -0.068 local terms energy: -79.901029 where: bonds (distance) C4'-P energy: -13.688 bonds (distance) P-C4' energy: -18.572 flat angles C4'-P-C4' energy: -13.678 flat angles P-C4'-P energy: -12.834 tors. eta vs tors. theta energy: -21.129 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: 87 Temperature: 1.050000 Total energy: -225.113960 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -225.113960 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -225.119477 (E_RNA) where: Base-Base interactions energy: -157.045 where: short stacking energy: -65.363 Base-Backbone interact. energy: -0.366 local terms energy: -67.708541 where: bonds (distance) C4'-P energy: -16.150 bonds (distance) P-C4' energy: -13.517 flat angles C4'-P-C4' energy: -13.376 flat angles P-C4'-P energy: -6.974 tors. eta vs tors. theta energy: -17.692 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: 10 ===================================== Write number: 87 Temperature: 1.100000 Total energy: -224.927556 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -224.927556 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -224.969429 (E_RNA) where: Base-Base interactions energy: -145.794 where: short stacking energy: -60.687 Base-Backbone interact. energy: -0.095 local terms energy: -79.080310 where: bonds (distance) C4'-P energy: -15.281 bonds (distance) P-C4' energy: -15.745 flat angles C4'-P-C4' energy: -16.978 flat angles P-C4'-P energy: -12.899 tors. eta vs tors. theta energy: -18.178 Dist. restrs. and SS energy: 0.042 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 87 Temperature: 1.150000 Total energy: -218.271937 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -218.271937 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -218.378324 (E_RNA) where: Base-Base interactions energy: -156.177 where: short stacking energy: -66.669 Base-Backbone interact. energy: -0.284 local terms energy: -61.917366 where: bonds (distance) C4'-P energy: -10.268 bonds (distance) P-C4' energy: -5.948 flat angles C4'-P-C4' energy: -16.960 flat angles P-C4'-P energy: -9.628 tors. eta vs tors. theta energy: -19.113 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: 7, replica: 4 ===================================== Write number: 87 Temperature: 1.200000 Total energy: -182.905729 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -182.905729 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -183.118643 (E_RNA) where: Base-Base interactions energy: -122.256 where: short stacking energy: -59.934 Base-Backbone interact. energy: -0.627 local terms energy: -60.235798 where: bonds (distance) C4'-P energy: -11.353 bonds (distance) P-C4' energy: -13.641 flat angles C4'-P-C4' energy: -12.010 flat angles P-C4'-P energy: -6.206 tors. eta vs tors. theta energy: -17.025 Dist. restrs. and SS energy: 0.213 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 87 Temperature: 1.250000 Total energy: -157.149569 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -157.149569 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -157.236831 (E_RNA) where: Base-Base interactions energy: -93.160 where: short stacking energy: -47.015 Base-Backbone interact. energy: -0.249 local terms energy: -63.827616 where: bonds (distance) C4'-P energy: -17.550 bonds (distance) P-C4' energy: -16.803 flat angles C4'-P-C4' energy: -13.733 flat angles P-C4'-P energy: -6.273 tors. eta vs tors. theta energy: -9.468 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: 9, replica: 2 ===================================== Write number: 87 Temperature: 1.300000 Total energy: -185.645392 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -185.645392 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -185.802779 (E_RNA) where: Base-Base interactions energy: -127.464 where: short stacking energy: -56.009 Base-Backbone interact. energy: 1.089 local terms energy: -59.427758 where: bonds (distance) C4'-P energy: -14.640 bonds (distance) P-C4' energy: -12.367 flat angles C4'-P-C4' energy: -17.035 flat angles P-C4'-P energy: -6.598 tors. eta vs tors. theta energy: -8.788 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: 10, replica: 7 ===================================== Write number: 87 Temperature: 1.350000 Total energy: -137.024552 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -137.024552 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -137.040545 (E_RNA) where: Base-Base interactions energy: -80.884 where: short stacking energy: -35.422 Base-Backbone interact. energy: -0.118 local terms energy: -56.038764 where: bonds (distance) C4'-P energy: -12.964 bonds (distance) P-C4' energy: -16.142 flat angles C4'-P-C4' energy: -13.336 flat angles P-C4'-P energy: -6.765 tors. eta vs tors. theta energy: -6.833 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: 8 ===================================== Write number: 88 Temperature: 0.900000 Total energy: -246.516904 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -246.516904 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -246.928834 (E_RNA) where: Base-Base interactions energy: -162.526 where: short stacking energy: -76.310 Base-Backbone interact. energy: -0.163 local terms energy: -84.239110 where: bonds (distance) C4'-P energy: -14.030 bonds (distance) P-C4' energy: -15.246 flat angles C4'-P-C4' energy: -18.582 flat angles P-C4'-P energy: -13.063 tors. eta vs tors. theta energy: -23.318 Dist. restrs. and SS energy: 0.412 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 88 Temperature: 0.950000 Total energy: -237.119643 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -237.119643 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -237.562478 (E_RNA) where: Base-Base interactions energy: -164.079 where: short stacking energy: -70.478 Base-Backbone interact. energy: -0.086 local terms energy: -73.397665 where: bonds (distance) C4'-P energy: -12.859 bonds (distance) P-C4' energy: -12.236 flat angles C4'-P-C4' energy: -18.185 flat angles P-C4'-P energy: -12.607 tors. eta vs tors. theta energy: -17.511 Dist. restrs. and SS energy: 0.443 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 88 Temperature: 1.000000 Total energy: -237.836141 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -237.836141 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -237.977386 (E_RNA) where: Base-Base interactions energy: -154.713 where: short stacking energy: -69.761 Base-Backbone interact. energy: -0.805 local terms energy: -82.459147 where: bonds (distance) C4'-P energy: -15.533 bonds (distance) P-C4' energy: -16.801 flat angles C4'-P-C4' energy: -15.879 flat angles P-C4'-P energy: -11.577 tors. eta vs tors. theta energy: -22.669 Dist. restrs. and SS energy: 0.141 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 88 Temperature: 1.050000 Total energy: -209.375504 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -209.375504 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -209.562423 (E_RNA) where: Base-Base interactions energy: -135.693 where: short stacking energy: -52.394 Base-Backbone interact. energy: -0.414 local terms energy: -73.454557 where: bonds (distance) C4'-P energy: -17.791 bonds (distance) P-C4' energy: -13.716 flat angles C4'-P-C4' energy: -15.611 flat angles P-C4'-P energy: -11.594 tors. eta vs tors. theta energy: -14.743 Dist. restrs. and SS energy: 0.187 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 88 Temperature: 1.100000 Total energy: -228.649622 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -228.649622 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -229.167195 (E_RNA) where: Base-Base interactions energy: -154.583 where: short stacking energy: -69.697 Base-Backbone interact. energy: -0.002 local terms energy: -74.582466 where: bonds (distance) C4'-P energy: -13.642 bonds (distance) P-C4' energy: -11.092 flat angles C4'-P-C4' energy: -16.945 flat angles P-C4'-P energy: -10.983 tors. eta vs tors. theta energy: -21.921 Dist. restrs. and SS energy: 0.518 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 88 Temperature: 1.150000 Total energy: -194.750129 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -194.750129 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -194.929718 (E_RNA) where: Base-Base interactions energy: -125.733 where: short stacking energy: -55.132 Base-Backbone interact. energy: -0.528 local terms energy: -68.669361 where: bonds (distance) C4'-P energy: -13.298 bonds (distance) P-C4' energy: -15.150 flat angles C4'-P-C4' energy: -13.298 flat angles P-C4'-P energy: -11.333 tors. eta vs tors. theta energy: -15.591 Dist. restrs. and SS energy: 0.180 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 88 Temperature: 1.200000 Total energy: -169.524259 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -169.524259 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -169.804848 (E_RNA) where: Base-Base interactions energy: -102.312 where: short stacking energy: -53.734 Base-Backbone interact. energy: -0.061 local terms energy: -67.432330 where: bonds (distance) C4'-P energy: -14.893 bonds (distance) P-C4' energy: -15.721 flat angles C4'-P-C4' energy: -16.458 flat angles P-C4'-P energy: -5.649 tors. eta vs tors. theta energy: -14.712 Dist. restrs. and SS energy: 0.281 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 88 Temperature: 1.250000 Total energy: -168.069565 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -168.069565 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -168.085501 (E_RNA) where: Base-Base interactions energy: -108.133 where: short stacking energy: -56.067 Base-Backbone interact. energy: -0.463 local terms energy: -59.489145 where: bonds (distance) C4'-P energy: -7.427 bonds (distance) P-C4' energy: -9.826 flat angles C4'-P-C4' energy: -18.266 flat angles P-C4'-P energy: -10.486 tors. eta vs tors. theta energy: -13.484 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: 2 ===================================== Write number: 88 Temperature: 1.300000 Total energy: -191.604316 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -191.604316 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -191.703750 (E_RNA) where: Base-Base interactions energy: -128.430 where: short stacking energy: -56.946 Base-Backbone interact. energy: -0.687 local terms energy: -62.587390 where: bonds (distance) C4'-P energy: -9.974 bonds (distance) P-C4' energy: -11.812 flat angles C4'-P-C4' energy: -15.176 flat angles P-C4'-P energy: -10.118 tors. eta vs tors. theta energy: -15.507 Dist. restrs. and SS energy: 0.099 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 88 Temperature: 1.350000 Total energy: -145.916936 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -145.916936 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -146.014671 (E_RNA) where: Base-Base interactions energy: -96.065 where: short stacking energy: -45.215 Base-Backbone interact. energy: 0.720 local terms energy: -50.669047 where: bonds (distance) C4'-P energy: -8.679 bonds (distance) P-C4' energy: -12.750 flat angles C4'-P-C4' energy: -11.844 flat angles P-C4'-P energy: -8.712 tors. eta vs tors. theta energy: -8.683 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: 1, replica: 8 ===================================== Write number: 89 Temperature: 0.900000 Total energy: -244.822235 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -244.822235 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -244.963463 (E_RNA) where: Base-Base interactions energy: -158.541 where: short stacking energy: -71.251 Base-Backbone interact. energy: -2.884 local terms energy: -83.538304 where: bonds (distance) C4'-P energy: -15.856 bonds (distance) P-C4' energy: -18.086 flat angles C4'-P-C4' energy: -16.208 flat angles P-C4'-P energy: -11.630 tors. eta vs tors. theta energy: -21.757 Dist. restrs. and SS energy: 0.141 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 89 Temperature: 0.950000 Total energy: -237.750208 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -237.750208 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -237.965080 (E_RNA) where: Base-Base interactions energy: -157.541 where: short stacking energy: -71.775 Base-Backbone interact. energy: -0.315 local terms energy: -80.108872 where: bonds (distance) C4'-P energy: -15.953 bonds (distance) P-C4' energy: -16.203 flat angles C4'-P-C4' energy: -17.732 flat angles P-C4'-P energy: -7.808 tors. eta vs tors. theta energy: -22.412 Dist. restrs. and SS energy: 0.215 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 89 Temperature: 1.000000 Total energy: -222.772237 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -222.772237 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -222.898221 (E_RNA) where: Base-Base interactions energy: -154.756 where: short stacking energy: -61.330 Base-Backbone interact. energy: -0.284 local terms energy: -67.857885 where: bonds (distance) C4'-P energy: -13.528 bonds (distance) P-C4' energy: -10.440 flat angles C4'-P-C4' energy: -17.394 flat angles P-C4'-P energy: -9.659 tors. eta vs tors. theta energy: -16.837 Dist. restrs. and SS energy: 0.126 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 89 Temperature: 1.050000 Total energy: -213.861884 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -213.861884 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -213.900041 (E_RNA) where: Base-Base interactions energy: -140.016 where: short stacking energy: -68.580 Base-Backbone interact. energy: -0.057 local terms energy: -73.827207 where: bonds (distance) C4'-P energy: -10.553 bonds (distance) P-C4' energy: -15.755 flat angles C4'-P-C4' energy: -15.427 flat angles P-C4'-P energy: -13.269 tors. eta vs tors. theta energy: -18.822 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: 10 ===================================== Write number: 89 Temperature: 1.100000 Total energy: -217.991785 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -217.991785 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -218.371819 (E_RNA) where: Base-Base interactions energy: -136.832 where: short stacking energy: -63.708 Base-Backbone interact. energy: -0.875 local terms energy: -80.665025 where: bonds (distance) C4'-P energy: -17.028 bonds (distance) P-C4' energy: -17.729 flat angles C4'-P-C4' energy: -15.691 flat angles P-C4'-P energy: -11.895 tors. eta vs tors. theta energy: -18.323 Dist. restrs. and SS energy: 0.380 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 89 Temperature: 1.150000 Total energy: -184.441554 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -184.441554 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -184.714735 (E_RNA) where: Base-Base interactions energy: -123.110 where: short stacking energy: -61.610 Base-Backbone interact. energy: -1.825 local terms energy: -59.780156 where: bonds (distance) C4'-P energy: -12.996 bonds (distance) P-C4' energy: -9.073 flat angles C4'-P-C4' energy: -10.343 flat angles P-C4'-P energy: -13.577 tors. eta vs tors. theta energy: -13.791 Dist. restrs. and SS energy: 0.273 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 89 Temperature: 1.200000 Total energy: -184.388314 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -184.388314 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -185.120579 (E_RNA) where: Base-Base interactions energy: -123.631 where: short stacking energy: -56.745 Base-Backbone interact. energy: 0.226 local terms energy: -61.716117 where: bonds (distance) C4'-P energy: -12.417 bonds (distance) P-C4' energy: -11.562 flat angles C4'-P-C4' energy: -16.215 flat angles P-C4'-P energy: -8.486 tors. eta vs tors. theta energy: -13.037 Dist. restrs. and SS energy: 0.732 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 89 Temperature: 1.250000 Total energy: -179.857655 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -179.857655 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -179.937223 (E_RNA) where: Base-Base interactions energy: -107.980 where: short stacking energy: -55.112 Base-Backbone interact. energy: -0.006 local terms energy: -71.951376 where: bonds (distance) C4'-P energy: -13.725 bonds (distance) P-C4' energy: -18.562 flat angles C4'-P-C4' energy: -16.488 flat angles P-C4'-P energy: -7.797 tors. eta vs tors. theta energy: -15.379 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: 9, replica: 4 ===================================== Write number: 89 Temperature: 1.300000 Total energy: -161.429875 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -161.429875 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -161.901606 (E_RNA) where: Base-Base interactions energy: -101.705 where: short stacking energy: -47.181 Base-Backbone interact. energy: -0.129 local terms energy: -60.068164 where: bonds (distance) C4'-P energy: -11.203 bonds (distance) P-C4' energy: -13.420 flat angles C4'-P-C4' energy: -15.817 flat angles P-C4'-P energy: -11.199 tors. eta vs tors. theta energy: -8.430 Dist. restrs. and SS energy: 0.472 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 89 Temperature: 1.350000 Total energy: -151.190978 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -151.190978 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -151.247440 (E_RNA) where: Base-Base interactions energy: -93.554 where: short stacking energy: -45.932 Base-Backbone interact. energy: -0.125 local terms energy: -57.567661 where: bonds (distance) C4'-P energy: -11.828 bonds (distance) P-C4' energy: -15.491 flat angles C4'-P-C4' energy: -11.909 flat angles P-C4'-P energy: -13.309 tors. eta vs tors. theta energy: -5.031 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: 9 ===================================== Write number: 90 Temperature: 0.900000 Total energy: -250.041120 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -250.041120 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -250.402670 (E_RNA) where: Base-Base interactions energy: -166.779 where: short stacking energy: -69.150 Base-Backbone interact. energy: -0.598 local terms energy: -83.025200 where: bonds (distance) C4'-P energy: -16.477 bonds (distance) P-C4' energy: -15.891 flat angles C4'-P-C4' energy: -18.203 flat angles P-C4'-P energy: -12.357 tors. eta vs tors. theta energy: -20.096 Dist. restrs. and SS energy: 0.362 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 90 Temperature: 0.950000 Total energy: -240.679334 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -240.679334 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -240.776098 (E_RNA) where: Base-Base interactions energy: -155.503 where: short stacking energy: -66.212 Base-Backbone interact. energy: -1.966 local terms energy: -83.306580 where: bonds (distance) C4'-P energy: -17.447 bonds (distance) P-C4' energy: -17.273 flat angles C4'-P-C4' energy: -15.792 flat angles P-C4'-P energy: -11.060 tors. eta vs tors. theta energy: -21.734 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: 3, replica: 5 ===================================== Write number: 90 Temperature: 1.000000 Total energy: -217.408569 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -217.408569 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -217.408569 (E_RNA) where: Base-Base interactions energy: -141.062 where: short stacking energy: -67.414 Base-Backbone interact. energy: -0.094 local terms energy: -76.251733 where: bonds (distance) C4'-P energy: -16.833 bonds (distance) P-C4' energy: -12.120 flat angles C4'-P-C4' energy: -15.559 flat angles P-C4'-P energy: -13.929 tors. eta vs tors. theta energy: -17.810 Dist. restrs. and SS energy: 0.000 (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: 90 Temperature: 1.050000 Total energy: -219.326841 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -219.326841 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -219.518386 (E_RNA) where: Base-Base interactions energy: -145.497 where: short stacking energy: -67.095 Base-Backbone interact. energy: 0.304 local terms energy: -74.326029 where: bonds (distance) C4'-P energy: -10.917 bonds (distance) P-C4' energy: -16.000 flat angles C4'-P-C4' energy: -17.696 flat angles P-C4'-P energy: -10.531 tors. eta vs tors. theta energy: -19.182 Dist. restrs. and SS energy: 0.192 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 90 Temperature: 1.100000 Total energy: -217.618474 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -217.618474 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -217.622219 (E_RNA) where: Base-Base interactions energy: -139.729 where: short stacking energy: -72.236 Base-Backbone interact. energy: -2.445 local terms energy: -75.449031 where: bonds (distance) C4'-P energy: -15.618 bonds (distance) P-C4' energy: -13.585 flat angles C4'-P-C4' energy: -15.893 flat angles P-C4'-P energy: -9.019 tors. eta vs tors. theta energy: -21.333 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: 1 ===================================== Write number: 90 Temperature: 1.150000 Total energy: -201.338724 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -201.338724 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -202.024756 (E_RNA) where: Base-Base interactions energy: -139.767 where: short stacking energy: -65.780 Base-Backbone interact. energy: 1.667 local terms energy: -63.924965 where: bonds (distance) C4'-P energy: -11.645 bonds (distance) P-C4' energy: -13.284 flat angles C4'-P-C4' energy: -15.826 flat angles P-C4'-P energy: -8.681 tors. eta vs tors. theta energy: -14.488 Dist. restrs. and SS energy: 0.686 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 90 Temperature: 1.200000 Total energy: -159.007466 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -159.007466 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -159.053955 (E_RNA) where: Base-Base interactions energy: -98.129 where: short stacking energy: -49.976 Base-Backbone interact. energy: -1.129 local terms energy: -59.796025 where: bonds (distance) C4'-P energy: -15.571 bonds (distance) P-C4' energy: -13.391 flat angles C4'-P-C4' energy: -13.505 flat angles P-C4'-P energy: -8.064 tors. eta vs tors. theta energy: -9.265 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: 3 ===================================== Write number: 90 Temperature: 1.250000 Total energy: -156.911966 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -156.911966 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -156.980605 (E_RNA) where: Base-Base interactions energy: -94.222 where: short stacking energy: -44.478 Base-Backbone interact. energy: -0.132 local terms energy: -62.625763 where: bonds (distance) C4'-P energy: -13.543 bonds (distance) P-C4' energy: -13.820 flat angles C4'-P-C4' energy: -15.796 flat angles P-C4'-P energy: -8.889 tors. eta vs tors. theta energy: -10.577 Dist. restrs. and SS energy: 0.069 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 90 Temperature: 1.300000 Total energy: -179.675067 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -179.675067 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -179.718339 (E_RNA) where: Base-Base interactions energy: -116.573 where: short stacking energy: -54.691 Base-Backbone interact. energy: -0.168 local terms energy: -62.977206 where: bonds (distance) C4'-P energy: -8.379 bonds (distance) P-C4' energy: -14.819 flat angles C4'-P-C4' energy: -14.378 flat angles P-C4'-P energy: -11.259 tors. eta vs tors. theta energy: -14.143 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: 4 ===================================== Write number: 90 Temperature: 1.350000 Total energy: -149.807857 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -149.807857 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -149.808597 (E_RNA) where: Base-Base interactions energy: -90.670 where: short stacking energy: -41.882 Base-Backbone interact. energy: -0.007 local terms energy: -59.131076 where: bonds (distance) C4'-P energy: -15.082 bonds (distance) P-C4' energy: -14.606 flat angles C4'-P-C4' energy: -11.485 flat angles P-C4'-P energy: -8.948 tors. eta vs tors. theta energy: -9.009 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: 9 ===================================== Write number: 91 Temperature: 0.900000 Total energy: -238.469813 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -238.469813 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -238.628393 (E_RNA) where: Base-Base interactions energy: -162.072 where: short stacking energy: -66.707 Base-Backbone interact. energy: -0.075 local terms energy: -76.481316 where: bonds (distance) C4'-P energy: -11.538 bonds (distance) P-C4' energy: -17.876 flat angles C4'-P-C4' energy: -15.457 flat angles P-C4'-P energy: -11.776 tors. eta vs tors. theta energy: -19.834 Dist. restrs. and SS energy: 0.159 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 91 Temperature: 0.950000 Total energy: -232.924069 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -232.924069 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -233.515291 (E_RNA) where: Base-Base interactions energy: -152.405 where: short stacking energy: -62.220 Base-Backbone interact. energy: -0.819 local terms energy: -80.291115 where: bonds (distance) C4'-P energy: -16.961 bonds (distance) P-C4' energy: -15.529 flat angles C4'-P-C4' energy: -17.226 flat angles P-C4'-P energy: -9.105 tors. eta vs tors. theta energy: -21.470 Dist. restrs. and SS energy: 0.591 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 91 Temperature: 1.000000 Total energy: -234.140393 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -234.140393 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -234.343957 (E_RNA) where: Base-Base interactions energy: -161.444 where: short stacking energy: -71.038 Base-Backbone interact. energy: -0.247 local terms energy: -72.652904 where: bonds (distance) C4'-P energy: -11.833 bonds (distance) P-C4' energy: -15.856 flat angles C4'-P-C4' energy: -15.456 flat angles P-C4'-P energy: -9.159 tors. eta vs tors. theta energy: -20.350 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: 4, replica: 10 ===================================== Write number: 91 Temperature: 1.050000 Total energy: -209.555825 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -209.555825 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -209.724129 (E_RNA) where: Base-Base interactions energy: -131.360 where: short stacking energy: -63.468 Base-Backbone interact. energy: 0.330 local terms energy: -78.693501 where: bonds (distance) C4'-P energy: -16.183 bonds (distance) P-C4' energy: -17.837 flat angles C4'-P-C4' energy: -16.028 flat angles P-C4'-P energy: -11.714 tors. eta vs tors. theta energy: -16.932 Dist. restrs. and SS energy: 0.168 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 91 Temperature: 1.100000 Total energy: -202.554187 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -202.554187 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -202.603652 (E_RNA) where: Base-Base interactions energy: -128.046 where: short stacking energy: -62.555 Base-Backbone interact. energy: -0.320 local terms energy: -74.237571 where: bonds (distance) C4'-P energy: -17.169 bonds (distance) P-C4' energy: -16.791 flat angles C4'-P-C4' energy: -15.122 flat angles P-C4'-P energy: -10.550 tors. eta vs tors. theta energy: -14.606 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: 6, replica: 1 ===================================== Write number: 91 Temperature: 1.150000 Total energy: -197.021827 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -197.021827 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -197.301025 (E_RNA) where: Base-Base interactions energy: -128.535 where: short stacking energy: -49.093 Base-Backbone interact. energy: 1.684 local terms energy: -70.449666 where: bonds (distance) C4'-P energy: -11.685 bonds (distance) P-C4' energy: -17.929 flat angles C4'-P-C4' energy: -13.771 flat angles P-C4'-P energy: -11.485 tors. eta vs tors. theta energy: -15.581 Dist. restrs. and SS energy: 0.279 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 91 Temperature: 1.200000 Total energy: -170.867011 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -170.867011 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -171.011802 (E_RNA) where: Base-Base interactions energy: -100.963 where: short stacking energy: -44.483 Base-Backbone interact. energy: -0.397 local terms energy: -69.651361 where: bonds (distance) C4'-P energy: -16.566 bonds (distance) P-C4' energy: -18.404 flat angles C4'-P-C4' energy: -18.287 flat angles P-C4'-P energy: -10.735 tors. eta vs tors. theta energy: -5.660 Dist. restrs. and SS energy: 0.145 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 91 Temperature: 1.250000 Total energy: -192.765854 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -192.765854 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -193.109533 (E_RNA) where: Base-Base interactions energy: -128.024 where: short stacking energy: -58.614 Base-Backbone interact. energy: -0.147 local terms energy: -64.938679 where: bonds (distance) C4'-P energy: -16.006 bonds (distance) P-C4' energy: -10.474 flat angles C4'-P-C4' energy: -17.353 flat angles P-C4'-P energy: -6.922 tors. eta vs tors. theta energy: -14.183 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: 9, replica: 3 ===================================== Write number: 91 Temperature: 1.300000 Total energy: -157.084165 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -157.084165 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -157.147064 (E_RNA) where: Base-Base interactions energy: -97.895 where: short stacking energy: -40.311 Base-Backbone interact. energy: -0.278 local terms energy: -58.973279 where: bonds (distance) C4'-P energy: -10.885 bonds (distance) P-C4' energy: -17.636 flat angles C4'-P-C4' energy: -13.851 flat angles P-C4'-P energy: -10.047 tors. eta vs tors. theta energy: -6.555 Dist. restrs. and SS energy: 0.063 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 91 Temperature: 1.350000 Total energy: -160.024076 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -160.024076 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -160.363428 (E_RNA) where: Base-Base interactions energy: -90.921 where: short stacking energy: -47.205 Base-Backbone interact. energy: -0.207 local terms energy: -69.235546 where: bonds (distance) C4'-P energy: -12.785 bonds (distance) P-C4' energy: -17.732 flat angles C4'-P-C4' energy: -15.143 flat angles P-C4'-P energy: -11.133 tors. eta vs tors. theta energy: -12.442 Dist. restrs. and SS energy: 0.339 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 92 Temperature: 0.900000 Total energy: -243.029562 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -243.029562 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -243.393959 (E_RNA) where: Base-Base interactions energy: -155.357 where: short stacking energy: -73.891 Base-Backbone interact. energy: -1.356 local terms energy: -86.680641 where: bonds (distance) C4'-P energy: -14.602 bonds (distance) P-C4' energy: -15.819 flat angles C4'-P-C4' energy: -17.965 flat angles P-C4'-P energy: -13.475 tors. eta vs tors. theta energy: -24.820 Dist. restrs. and SS energy: 0.364 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 92 Temperature: 0.950000 Total energy: -237.890230 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -237.890230 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -238.106297 (E_RNA) where: Base-Base interactions energy: -154.008 where: short stacking energy: -64.612 Base-Backbone interact. energy: -0.319 local terms energy: -83.779900 where: bonds (distance) C4'-P energy: -15.923 bonds (distance) P-C4' energy: -17.457 flat angles C4'-P-C4' energy: -15.343 flat angles P-C4'-P energy: -12.927 tors. eta vs tors. theta energy: -22.130 Dist. restrs. and SS energy: 0.216 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 92 Temperature: 1.000000 Total energy: -216.508886 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -216.508886 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -216.868219 (E_RNA) where: Base-Base interactions energy: -151.295 where: short stacking energy: -67.485 Base-Backbone interact. energy: -0.069 local terms energy: -65.503718 where: bonds (distance) C4'-P energy: -8.488 bonds (distance) P-C4' energy: -13.548 flat angles C4'-P-C4' energy: -16.636 flat angles P-C4'-P energy: -9.871 tors. eta vs tors. theta energy: -16.960 Dist. restrs. and SS energy: 0.359 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 92 Temperature: 1.050000 Total energy: -192.610969 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -192.610969 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -192.610969 (E_RNA) where: Base-Base interactions energy: -124.281 where: short stacking energy: -63.195 Base-Backbone interact. energy: -0.004 local terms energy: -68.325577 where: bonds (distance) C4'-P energy: -12.450 bonds (distance) P-C4' energy: -17.644 flat angles C4'-P-C4' energy: -11.981 flat angles P-C4'-P energy: -9.869 tors. eta vs tors. theta energy: -16.382 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 92 Temperature: 1.100000 Total energy: -219.714578 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -219.714578 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -220.110582 (E_RNA) where: Base-Base interactions energy: -149.842 where: short stacking energy: -65.976 Base-Backbone interact. energy: -0.265 local terms energy: -70.003473 where: bonds (distance) C4'-P energy: -10.140 bonds (distance) P-C4' energy: -14.123 flat angles C4'-P-C4' energy: -11.334 flat angles P-C4'-P energy: -13.302 tors. eta vs tors. theta energy: -21.104 Dist. restrs. and SS energy: 0.396 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 92 Temperature: 1.150000 Total energy: -204.672753 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -204.672753 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -204.672753 (E_RNA) where: Base-Base interactions energy: -132.433 where: short stacking energy: -63.724 Base-Backbone interact. energy: -0.474 local terms energy: -71.765712 where: bonds (distance) C4'-P energy: -14.043 bonds (distance) P-C4' energy: -13.303 flat angles C4'-P-C4' energy: -16.862 flat angles P-C4'-P energy: -10.693 tors. eta vs tors. theta energy: -16.864 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: 7, replica: 7 ===================================== Write number: 92 Temperature: 1.200000 Total energy: -199.554693 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -199.554693 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -199.584046 (E_RNA) where: Base-Base interactions energy: -132.646 where: short stacking energy: -60.236 Base-Backbone interact. energy: -0.065 local terms energy: -66.872345 where: bonds (distance) C4'-P energy: -15.555 bonds (distance) P-C4' energy: -13.502 flat angles C4'-P-C4' energy: -13.731 flat angles P-C4'-P energy: -5.697 tors. eta vs tors. theta energy: -18.388 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: 2 ===================================== Write number: 92 Temperature: 1.250000 Total energy: -161.862837 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -161.862837 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -161.888328 (E_RNA) where: Base-Base interactions energy: -106.152 where: short stacking energy: -50.555 Base-Backbone interact. energy: 0.010 local terms energy: -55.745789 where: bonds (distance) C4'-P energy: -11.177 bonds (distance) P-C4' energy: -15.459 flat angles C4'-P-C4' energy: -12.728 flat angles P-C4'-P energy: -7.226 tors. eta vs tors. theta energy: -9.156 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: 4 ===================================== Write number: 92 Temperature: 1.300000 Total energy: -171.304435 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -171.304435 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -171.304699 (E_RNA) where: Base-Base interactions energy: -107.080 where: short stacking energy: -45.985 Base-Backbone interact. energy: -0.346 local terms energy: -63.878569 where: bonds (distance) C4'-P energy: -12.748 bonds (distance) P-C4' energy: -15.772 flat angles C4'-P-C4' energy: -16.523 flat angles P-C4'-P energy: -9.514 tors. eta vs tors. theta energy: -9.322 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: 10, replica: 3 ===================================== Write number: 92 Temperature: 1.350000 Total energy: -155.447949 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -155.447949 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -155.538596 (E_RNA) where: Base-Base interactions energy: -97.483 where: short stacking energy: -45.846 Base-Backbone interact. energy: -0.050 local terms energy: -58.005553 where: bonds (distance) C4'-P energy: -10.386 bonds (distance) P-C4' energy: -18.650 flat angles C4'-P-C4' energy: -13.427 flat angles P-C4'-P energy: -9.977 tors. eta vs tors. theta energy: -5.565 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: 5 ===================================== Write number: 93 Temperature: 0.900000 Total energy: -239.476592 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -239.476592 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -239.503537 (E_RNA) where: Base-Base interactions energy: -158.109 where: short stacking energy: -71.130 Base-Backbone interact. energy: -0.231 local terms energy: -81.163640 where: bonds (distance) C4'-P energy: -15.330 bonds (distance) P-C4' energy: -16.684 flat angles C4'-P-C4' energy: -18.653 flat angles P-C4'-P energy: -10.848 tors. eta vs tors. theta energy: -19.649 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: 2, replica: 9 ===================================== Write number: 93 Temperature: 0.950000 Total energy: -230.178663 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -230.178663 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -230.463301 (E_RNA) where: Base-Base interactions energy: -149.922 where: short stacking energy: -64.856 Base-Backbone interact. energy: -0.153 local terms energy: -80.388285 where: bonds (distance) C4'-P energy: -14.132 bonds (distance) P-C4' energy: -17.154 flat angles C4'-P-C4' energy: -15.228 flat angles P-C4'-P energy: -11.755 tors. eta vs tors. theta energy: -22.119 Dist. restrs. and SS energy: 0.285 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 93 Temperature: 1.000000 Total energy: -215.348934 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -215.348934 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -215.359845 (E_RNA) where: Base-Base interactions energy: -147.539 where: short stacking energy: -67.905 Base-Backbone interact. energy: -0.498 local terms energy: -67.322383 where: bonds (distance) C4'-P energy: -15.534 bonds (distance) P-C4' energy: -11.859 flat angles C4'-P-C4' energy: -14.658 flat angles P-C4'-P energy: -7.298 tors. eta vs tors. theta energy: -17.974 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: 1 ===================================== Write number: 93 Temperature: 1.050000 Total energy: -229.769745 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -229.769745 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -229.986475 (E_RNA) where: Base-Base interactions energy: -152.621 where: short stacking energy: -66.365 Base-Backbone interact. energy: -1.623 local terms energy: -75.742611 where: bonds (distance) C4'-P energy: -12.266 bonds (distance) P-C4' energy: -15.819 flat angles C4'-P-C4' energy: -13.830 flat angles P-C4'-P energy: -13.146 tors. eta vs tors. theta energy: -20.681 Dist. restrs. and SS energy: 0.217 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 93 Temperature: 1.100000 Total energy: -204.520406 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -204.520406 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -204.658425 (E_RNA) where: Base-Base interactions energy: -137.163 where: short stacking energy: -65.572 Base-Backbone interact. energy: 0.649 local terms energy: -68.144475 where: bonds (distance) C4'-P energy: -11.005 bonds (distance) P-C4' energy: -13.112 flat angles C4'-P-C4' energy: -14.065 flat angles P-C4'-P energy: -9.609 tors. eta vs tors. theta energy: -20.355 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: 7 ===================================== Write number: 93 Temperature: 1.150000 Total energy: -186.537694 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -186.537694 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -186.611524 (E_RNA) where: Base-Base interactions energy: -116.754 where: short stacking energy: -59.437 Base-Backbone interact. energy: -0.087 local terms energy: -69.770326 where: bonds (distance) C4'-P energy: -14.350 bonds (distance) P-C4' energy: -17.646 flat angles C4'-P-C4' energy: -13.090 flat angles P-C4'-P energy: -11.517 tors. eta vs tors. theta energy: -13.168 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: 7, replica: 6 ===================================== Write number: 93 Temperature: 1.200000 Total energy: -192.598921 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -192.598921 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -193.025415 (E_RNA) where: Base-Base interactions energy: -125.043 where: short stacking energy: -54.336 Base-Backbone interact. energy: -0.210 local terms energy: -67.771859 where: bonds (distance) C4'-P energy: -15.310 bonds (distance) P-C4' energy: -14.623 flat angles C4'-P-C4' energy: -13.624 flat angles P-C4'-P energy: -11.350 tors. eta vs tors. theta energy: -12.864 Dist. restrs. and SS energy: 0.426 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 93 Temperature: 1.250000 Total energy: -171.840427 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -171.840427 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -171.896403 (E_RNA) where: Base-Base interactions energy: -102.435 where: short stacking energy: -49.389 Base-Backbone interact. energy: -0.067 local terms energy: -69.394704 where: bonds (distance) C4'-P energy: -15.551 bonds (distance) P-C4' energy: -15.321 flat angles C4'-P-C4' energy: -14.582 flat angles P-C4'-P energy: -12.250 tors. eta vs tors. theta energy: -11.692 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: 4 ===================================== Write number: 93 Temperature: 1.300000 Total energy: -180.997726 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -180.997726 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -181.061356 (E_RNA) where: Base-Base interactions energy: -114.825 where: short stacking energy: -55.619 Base-Backbone interact. energy: -0.137 local terms energy: -66.099451 where: bonds (distance) C4'-P energy: -14.817 bonds (distance) P-C4' energy: -6.664 flat angles C4'-P-C4' energy: -18.173 flat angles P-C4'-P energy: -12.440 tors. eta vs tors. theta energy: -14.005 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: 10, replica: 3 ===================================== Write number: 93 Temperature: 1.350000 Total energy: -150.536860 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -150.536860 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -150.567327 (E_RNA) where: Base-Base interactions energy: -93.387 where: short stacking energy: -41.408 Base-Backbone interact. energy: -0.084 local terms energy: -57.096598 where: bonds (distance) C4'-P energy: -15.847 bonds (distance) P-C4' energy: -10.789 flat angles C4'-P-C4' energy: -11.957 flat angles P-C4'-P energy: -12.603 tors. eta vs tors. theta energy: -5.900 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: 1, replica: 9 ===================================== Write number: 94 Temperature: 0.900000 Total energy: -242.466384 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -242.466384 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -242.894581 (E_RNA) where: Base-Base interactions energy: -156.428 where: short stacking energy: -65.036 Base-Backbone interact. energy: -0.873 local terms energy: -85.593722 where: bonds (distance) C4'-P energy: -15.430 bonds (distance) P-C4' energy: -15.659 flat angles C4'-P-C4' energy: -17.391 flat angles P-C4'-P energy: -13.788 tors. eta vs tors. theta energy: -23.326 Dist. restrs. and SS energy: 0.428 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 94 Temperature: 0.950000 Total energy: -238.897875 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -238.897875 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -239.571775 (E_RNA) where: Base-Base interactions energy: -160.962 where: short stacking energy: -68.900 Base-Backbone interact. energy: -0.307 local terms energy: -78.303482 where: bonds (distance) C4'-P energy: -15.870 bonds (distance) P-C4' energy: -16.618 flat angles C4'-P-C4' energy: -14.621 flat angles P-C4'-P energy: -12.996 tors. eta vs tors. theta energy: -18.199 Dist. restrs. and SS energy: 0.674 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 94 Temperature: 1.000000 Total energy: -228.890689 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -228.890689 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -229.259103 (E_RNA) where: Base-Base interactions energy: -154.913 where: short stacking energy: -63.847 Base-Backbone interact. energy: -0.413 local terms energy: -73.933472 where: bonds (distance) C4'-P energy: -15.451 bonds (distance) P-C4' energy: -14.818 flat angles C4'-P-C4' energy: -16.882 flat angles P-C4'-P energy: -9.950 tors. eta vs tors. theta energy: -16.832 Dist. restrs. and SS energy: 0.368 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 94 Temperature: 1.050000 Total energy: -217.321249 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -217.321249 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -217.325338 (E_RNA) where: Base-Base interactions energy: -141.621 where: short stacking energy: -75.236 Base-Backbone interact. energy: -0.170 local terms energy: -75.533540 where: bonds (distance) C4'-P energy: -15.890 bonds (distance) P-C4' energy: -15.022 flat angles C4'-P-C4' energy: -14.636 flat angles P-C4'-P energy: -8.521 tors. eta vs tors. theta energy: -21.464 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: 7 ===================================== Write number: 94 Temperature: 1.100000 Total energy: -209.791448 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -209.791448 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -209.856821 (E_RNA) where: Base-Base interactions energy: -136.404 where: short stacking energy: -63.698 Base-Backbone interact. energy: -0.083 local terms energy: -73.369747 where: bonds (distance) C4'-P energy: -11.122 bonds (distance) P-C4' energy: -16.030 flat angles C4'-P-C4' energy: -14.094 flat angles P-C4'-P energy: -10.529 tors. eta vs tors. theta energy: -21.596 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: 10 ===================================== Write number: 94 Temperature: 1.150000 Total energy: -183.770611 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -183.770611 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -183.820098 (E_RNA) where: Base-Base interactions energy: -121.608 where: short stacking energy: -59.236 Base-Backbone interact. energy: 2.404 local terms energy: -64.615620 where: bonds (distance) C4'-P energy: -16.106 bonds (distance) P-C4' energy: -16.498 flat angles C4'-P-C4' energy: -11.951 flat angles P-C4'-P energy: -8.109 tors. eta vs tors. theta energy: -11.951 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: 7, replica: 6 ===================================== Write number: 94 Temperature: 1.200000 Total energy: -187.126829 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -187.126829 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -187.191046 (E_RNA) where: Base-Base interactions energy: -119.985 where: short stacking energy: -60.827 Base-Backbone interact. energy: -0.106 local terms energy: -67.099657 where: bonds (distance) C4'-P energy: -13.911 bonds (distance) P-C4' energy: -15.368 flat angles C4'-P-C4' energy: -14.562 flat angles P-C4'-P energy: -8.621 tors. eta vs tors. theta energy: -14.638 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: 2 ===================================== Write number: 94 Temperature: 1.250000 Total energy: -189.358454 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -189.358454 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -189.450148 (E_RNA) where: Base-Base interactions energy: -116.913 where: short stacking energy: -64.001 Base-Backbone interact. energy: -0.016 local terms energy: -72.521300 where: bonds (distance) C4'-P energy: -14.407 bonds (distance) P-C4' energy: -13.399 flat angles C4'-P-C4' energy: -15.536 flat angles P-C4'-P energy: -12.384 tors. eta vs tors. theta energy: -16.794 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: 94 Temperature: 1.300000 Total energy: -155.644721 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -155.644721 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -155.765363 (E_RNA) where: Base-Base interactions energy: -94.558 where: short stacking energy: -40.400 Base-Backbone interact. energy: -0.274 local terms energy: -60.932881 where: bonds (distance) C4'-P energy: -9.775 bonds (distance) P-C4' energy: -15.331 flat angles C4'-P-C4' energy: -14.436 flat angles P-C4'-P energy: -6.583 tors. eta vs tors. theta energy: -14.807 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: 10, replica: 3 ===================================== Write number: 94 Temperature: 1.350000 Total energy: -153.563255 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -153.563255 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -153.599331 (E_RNA) where: Base-Base interactions energy: -97.741 where: short stacking energy: -41.794 Base-Backbone interact. energy: -0.414 local terms energy: -55.444220 where: bonds (distance) C4'-P energy: -10.470 bonds (distance) P-C4' energy: -13.313 flat angles C4'-P-C4' energy: -14.714 flat angles P-C4'-P energy: -7.070 tors. eta vs tors. theta energy: -9.876 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: 1, replica: 9 ===================================== Write number: 95 Temperature: 0.900000 Total energy: -245.139888 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -245.139888 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -245.323601 (E_RNA) where: Base-Base interactions energy: -165.638 where: short stacking energy: -67.914 Base-Backbone interact. energy: -1.056 local terms energy: -78.629273 where: bonds (distance) C4'-P energy: -13.943 bonds (distance) P-C4' energy: -16.678 flat angles C4'-P-C4' energy: -16.408 flat angles P-C4'-P energy: -10.534 tors. eta vs tors. theta energy: -21.066 Dist. restrs. and SS energy: 0.184 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 95 Temperature: 0.950000 Total energy: -239.076876 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -239.076876 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -239.365463 (E_RNA) where: Base-Base interactions energy: -156.443 where: short stacking energy: -76.872 Base-Backbone interact. energy: -0.001 local terms energy: -82.921822 where: bonds (distance) C4'-P energy: -16.524 bonds (distance) P-C4' energy: -14.291 flat angles C4'-P-C4' energy: -19.406 flat angles P-C4'-P energy: -9.863 tors. eta vs tors. theta energy: -22.838 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: 3, replica: 1 ===================================== Write number: 95 Temperature: 1.000000 Total energy: -226.312842 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -226.312842 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -226.312842 (E_RNA) where: Base-Base interactions energy: -148.940 where: short stacking energy: -63.071 Base-Backbone interact. energy: -0.141 local terms energy: -77.231294 where: bonds (distance) C4'-P energy: -14.438 bonds (distance) P-C4' energy: -15.067 flat angles C4'-P-C4' energy: -16.530 flat angles P-C4'-P energy: -11.966 tors. eta vs tors. theta energy: -19.231 Dist. restrs. and SS energy: 0.000 (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: 95 Temperature: 1.050000 Total energy: -209.363687 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -209.363687 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -209.366717 (E_RNA) where: Base-Base interactions energy: -137.143 where: short stacking energy: -68.470 Base-Backbone interact. energy: -0.963 local terms energy: -71.260607 where: bonds (distance) C4'-P energy: -13.610 bonds (distance) P-C4' energy: -14.957 flat angles C4'-P-C4' energy: -16.418 flat angles P-C4'-P energy: -8.231 tors. eta vs tors. theta energy: -18.045 Dist. restrs. and SS energy: 0.003 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 95 Temperature: 1.100000 Total energy: -207.335176 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -207.335176 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -207.421755 (E_RNA) where: Base-Base interactions energy: -131.578 where: short stacking energy: -65.415 Base-Backbone interact. energy: -0.803 local terms energy: -75.041434 where: bonds (distance) C4'-P energy: -10.414 bonds (distance) P-C4' energy: -17.302 flat angles C4'-P-C4' energy: -15.103 flat angles P-C4'-P energy: -11.582 tors. eta vs tors. theta energy: -20.641 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: 6, replica: 6 ===================================== Write number: 95 Temperature: 1.150000 Total energy: -193.184421 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -193.184421 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -193.260140 (E_RNA) where: Base-Base interactions energy: -125.007 where: short stacking energy: -55.108 Base-Backbone interact. energy: -1.359 local terms energy: -66.893829 where: bonds (distance) C4'-P energy: -14.052 bonds (distance) P-C4' energy: -12.871 flat angles C4'-P-C4' energy: -17.943 flat angles P-C4'-P energy: -10.139 tors. eta vs tors. theta energy: -11.889 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: 95 Temperature: 1.200000 Total energy: -193.776865 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -193.776865 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -193.911914 (E_RNA) where: Base-Base interactions energy: -124.068 where: short stacking energy: -61.321 Base-Backbone interact. energy: -0.001 local terms energy: -69.842517 where: bonds (distance) C4'-P energy: -12.892 bonds (distance) P-C4' energy: -12.373 flat angles C4'-P-C4' energy: -17.752 flat angles P-C4'-P energy: -12.134 tors. eta vs tors. theta energy: -14.692 Dist. restrs. and SS energy: 0.135 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 95 Temperature: 1.250000 Total energy: -190.427936 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -190.427936 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -190.554875 (E_RNA) where: Base-Base interactions energy: -121.783 where: short stacking energy: -57.817 Base-Backbone interact. energy: -0.068 local terms energy: -68.703831 where: bonds (distance) C4'-P energy: -15.456 bonds (distance) P-C4' energy: -16.407 flat angles C4'-P-C4' energy: -13.658 flat angles P-C4'-P energy: -8.124 tors. eta vs tors. theta energy: -15.058 Dist. restrs. and SS energy: 0.127 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 95 Temperature: 1.300000 Total energy: -180.666681 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -180.666681 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -180.713355 (E_RNA) where: Base-Base interactions energy: -119.908 where: short stacking energy: -54.726 Base-Backbone interact. energy: -0.407 local terms energy: -60.399028 where: bonds (distance) C4'-P energy: -12.296 bonds (distance) P-C4' energy: -9.747 flat angles C4'-P-C4' energy: -10.640 flat angles P-C4'-P energy: -10.500 tors. eta vs tors. theta energy: -17.216 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: 10, replica: 3 ===================================== Write number: 95 Temperature: 1.350000 Total energy: -155.874423 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -155.874423 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -155.891722 (E_RNA) where: Base-Base interactions energy: -95.551 where: short stacking energy: -44.598 Base-Backbone interact. energy: -0.254 local terms energy: -60.087306 where: bonds (distance) C4'-P energy: -12.160 bonds (distance) P-C4' energy: -13.392 flat angles C4'-P-C4' energy: -15.405 flat angles P-C4'-P energy: -9.032 tors. eta vs tors. theta energy: -10.098 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: 5 ===================================== Write number: 96 Temperature: 0.900000 Total energy: -243.431522 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -243.431522 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -243.891886 (E_RNA) where: Base-Base interactions energy: -157.843 where: short stacking energy: -69.062 Base-Backbone interact. energy: -0.816 local terms energy: -85.232801 where: bonds (distance) C4'-P energy: -16.647 bonds (distance) P-C4' energy: -16.365 flat angles C4'-P-C4' energy: -19.988 flat angles P-C4'-P energy: -10.807 tors. eta vs tors. theta energy: -21.426 Dist. restrs. and SS energy: 0.460 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 96 Temperature: 0.950000 Total energy: -243.432443 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -243.432443 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -243.579388 (E_RNA) where: Base-Base interactions energy: -165.173 where: short stacking energy: -71.935 Base-Backbone interact. energy: -0.040 local terms energy: -78.367115 where: bonds (distance) C4'-P energy: -16.238 bonds (distance) P-C4' energy: -15.993 flat angles C4'-P-C4' energy: -16.679 flat angles P-C4'-P energy: -9.152 tors. eta vs tors. theta energy: -20.305 Dist. restrs. and SS energy: 0.147 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 96 Temperature: 1.000000 Total energy: -234.221559 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -234.221559 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -234.777150 (E_RNA) where: Base-Base interactions energy: -149.534 where: short stacking energy: -69.170 Base-Backbone interact. energy: -0.011 local terms energy: -85.232561 where: bonds (distance) C4'-P energy: -16.900 bonds (distance) P-C4' energy: -16.050 flat angles C4'-P-C4' energy: -18.377 flat angles P-C4'-P energy: -11.034 tors. eta vs tors. theta energy: -22.871 Dist. restrs. and SS energy: 0.556 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 96 Temperature: 1.050000 Total energy: -225.256071 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -225.256071 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -225.462480 (E_RNA) where: Base-Base interactions energy: -145.143 where: short stacking energy: -64.026 Base-Backbone interact. energy: -0.726 local terms energy: -79.593286 where: bonds (distance) C4'-P energy: -17.107 bonds (distance) P-C4' energy: -17.985 flat angles C4'-P-C4' energy: -14.663 flat angles P-C4'-P energy: -10.917 tors. eta vs tors. theta energy: -18.920 Dist. restrs. and SS energy: 0.206 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 96 Temperature: 1.100000 Total energy: -178.566003 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -178.566003 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -178.570697 (E_RNA) where: Base-Base interactions energy: -111.349 where: short stacking energy: -49.629 Base-Backbone interact. energy: -0.107 local terms energy: -67.115152 where: bonds (distance) C4'-P energy: -14.246 bonds (distance) P-C4' energy: -16.529 flat angles C4'-P-C4' energy: -16.099 flat angles P-C4'-P energy: -10.415 tors. eta vs tors. theta energy: -9.827 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: 6 ===================================== Write number: 96 Temperature: 1.150000 Total energy: -191.033520 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -191.033520 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -191.098085 (E_RNA) where: Base-Base interactions energy: -122.906 where: short stacking energy: -69.051 Base-Backbone interact. energy: -0.005 local terms energy: -68.186754 where: bonds (distance) C4'-P energy: -12.760 bonds (distance) P-C4' energy: -12.859 flat angles C4'-P-C4' energy: -13.647 flat angles P-C4'-P energy: -13.704 tors. eta vs tors. theta energy: -15.217 Dist. restrs. and SS energy: 0.065 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 96 Temperature: 1.200000 Total energy: -187.639543 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -187.639543 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -187.829934 (E_RNA) where: Base-Base interactions energy: -122.884 where: short stacking energy: -65.023 Base-Backbone interact. energy: -0.290 local terms energy: -64.655288 where: bonds (distance) C4'-P energy: -13.365 bonds (distance) P-C4' energy: -11.089 flat angles C4'-P-C4' energy: -13.068 flat angles P-C4'-P energy: -7.843 tors. eta vs tors. theta energy: -19.291 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: 8, replica: 10 ===================================== Write number: 96 Temperature: 1.250000 Total energy: -164.545999 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -164.545999 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -164.796386 (E_RNA) where: Base-Base interactions energy: -101.076 where: short stacking energy: -57.524 Base-Backbone interact. energy: -0.574 local terms energy: -63.145902 where: bonds (distance) C4'-P energy: -12.468 bonds (distance) P-C4' energy: -17.506 flat angles C4'-P-C4' energy: -11.600 flat angles P-C4'-P energy: -6.156 tors. eta vs tors. theta energy: -15.416 Dist. restrs. and SS energy: 0.250 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 96 Temperature: 1.300000 Total energy: -159.755361 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -159.755361 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -159.755361 (E_RNA) where: Base-Base interactions energy: -104.647 where: short stacking energy: -50.762 Base-Backbone interact. energy: -0.119 local terms energy: -54.989684 where: bonds (distance) C4'-P energy: -12.323 bonds (distance) P-C4' energy: -12.840 flat angles C4'-P-C4' energy: -10.183 flat angles P-C4'-P energy: -8.627 tors. eta vs tors. theta energy: -11.016 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: 10, replica: 4 ===================================== Write number: 96 Temperature: 1.350000 Total energy: -165.898410 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -165.898410 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -166.067991 (E_RNA) where: Base-Base interactions energy: -112.029 where: short stacking energy: -55.589 Base-Backbone interact. energy: -0.792 local terms energy: -53.246854 where: bonds (distance) C4'-P energy: -11.381 bonds (distance) P-C4' energy: -6.461 flat angles C4'-P-C4' energy: -12.005 flat angles P-C4'-P energy: -8.087 tors. eta vs tors. theta energy: -15.313 Dist. restrs. and SS energy: 0.170 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 97 Temperature: 0.900000 Total energy: -244.190086 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -244.190086 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -244.436683 (E_RNA) where: Base-Base interactions energy: -169.042 where: short stacking energy: -71.947 Base-Backbone interact. energy: -0.049 local terms energy: -75.345657 where: bonds (distance) C4'-P energy: -11.940 bonds (distance) P-C4' energy: -16.367 flat angles C4'-P-C4' energy: -16.407 flat angles P-C4'-P energy: -8.974 tors. eta vs tors. theta energy: -21.657 Dist. restrs. and SS energy: 0.247 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 97 Temperature: 0.950000 Total energy: -236.576703 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -236.576703 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -236.946394 (E_RNA) where: Base-Base interactions energy: -161.199 where: short stacking energy: -65.814 Base-Backbone interact. energy: -0.018 local terms energy: -75.728752 where: bonds (distance) C4'-P energy: -12.200 bonds (distance) P-C4' energy: -19.126 flat angles C4'-P-C4' energy: -14.403 flat angles P-C4'-P energy: -8.982 tors. eta vs tors. theta energy: -21.018 Dist. restrs. and SS energy: 0.370 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 97 Temperature: 1.000000 Total energy: -229.135758 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -229.135758 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -229.564502 (E_RNA) where: Base-Base interactions energy: -158.300 where: short stacking energy: -77.203 Base-Backbone interact. energy: -0.001 local terms energy: -71.264063 where: bonds (distance) C4'-P energy: -13.617 bonds (distance) P-C4' energy: -12.266 flat angles C4'-P-C4' energy: -16.653 flat angles P-C4'-P energy: -7.564 tors. eta vs tors. theta energy: -21.164 Dist. restrs. and SS energy: 0.429 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 97 Temperature: 1.050000 Total energy: -221.986593 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -221.986593 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -222.224377 (E_RNA) where: Base-Base interactions energy: -153.315 where: short stacking energy: -68.901 Base-Backbone interact. energy: -0.463 local terms energy: -68.447035 where: bonds (distance) C4'-P energy: -13.390 bonds (distance) P-C4' energy: -17.519 flat angles C4'-P-C4' energy: -12.902 flat angles P-C4'-P energy: -11.666 tors. eta vs tors. theta energy: -12.970 Dist. restrs. and SS energy: 0.238 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 97 Temperature: 1.100000 Total energy: -204.550191 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -204.550191 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -204.581076 (E_RNA) where: Base-Base interactions energy: -131.602 where: short stacking energy: -67.028 Base-Backbone interact. energy: -0.343 local terms energy: -72.635920 where: bonds (distance) C4'-P energy: -17.189 bonds (distance) P-C4' energy: -12.666 flat angles C4'-P-C4' energy: -16.136 flat angles P-C4'-P energy: -10.925 tors. eta vs tors. theta energy: -15.721 Dist. restrs. and SS energy: 0.031 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 97 Temperature: 1.150000 Total energy: -205.495141 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -205.495141 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -205.821110 (E_RNA) where: Base-Base interactions energy: -130.707 where: short stacking energy: -62.868 Base-Backbone interact. energy: 1.296 local terms energy: -76.410300 where: bonds (distance) C4'-P energy: -16.164 bonds (distance) P-C4' energy: -16.124 flat angles C4'-P-C4' energy: -12.916 flat angles P-C4'-P energy: -15.237 tors. eta vs tors. theta energy: -15.969 Dist. restrs. and SS energy: 0.326 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 97 Temperature: 1.200000 Total energy: -189.531599 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -189.531599 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -189.563325 (E_RNA) where: Base-Base interactions energy: -123.991 where: short stacking energy: -56.735 Base-Backbone interact. energy: -0.015 local terms energy: -65.556844 where: bonds (distance) C4'-P energy: -15.849 bonds (distance) P-C4' energy: -14.347 flat angles C4'-P-C4' energy: -14.713 flat angles P-C4'-P energy: -5.037 tors. eta vs tors. theta energy: -15.611 Dist. restrs. and SS energy: 0.032 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 97 Temperature: 1.250000 Total energy: -180.617652 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -180.617652 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -180.669927 (E_RNA) where: Base-Base interactions energy: -124.874 where: short stacking energy: -60.375 Base-Backbone interact. energy: -0.095 local terms energy: -55.701242 where: bonds (distance) C4'-P energy: -14.260 bonds (distance) P-C4' energy: -11.403 flat angles C4'-P-C4' energy: -11.547 flat angles P-C4'-P energy: -6.255 tors. eta vs tors. theta energy: -12.236 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: 10 ===================================== Write number: 97 Temperature: 1.300000 Total energy: -158.347329 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -158.347329 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -158.493605 (E_RNA) where: Base-Base interactions energy: -103.066 where: short stacking energy: -47.909 Base-Backbone interact. energy: -0.278 local terms energy: -55.148694 where: bonds (distance) C4'-P energy: -8.462 bonds (distance) P-C4' energy: -14.867 flat angles C4'-P-C4' energy: -12.997 flat angles P-C4'-P energy: -10.695 tors. eta vs tors. theta energy: -8.127 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: 4 ===================================== Write number: 97 Temperature: 1.350000 Total energy: -165.822483 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -165.822483 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -165.884768 (E_RNA) where: Base-Base interactions energy: -113.140 where: short stacking energy: -53.117 Base-Backbone interact. energy: -0.070 local terms energy: -52.675627 where: bonds (distance) C4'-P energy: -15.132 bonds (distance) P-C4' energy: -7.609 flat angles C4'-P-C4' energy: -13.419 flat angles P-C4'-P energy: -7.225 tors. eta vs tors. theta energy: -9.290 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: 5 ===================================== Write number: 98 Temperature: 0.900000 Total energy: -251.942192 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -251.942192 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -252.261024 (E_RNA) where: Base-Base interactions energy: -171.708 where: short stacking energy: -72.648 Base-Backbone interact. energy: -0.167 local terms energy: -80.386657 where: bonds (distance) C4'-P energy: -13.087 bonds (distance) P-C4' energy: -16.407 flat angles C4'-P-C4' energy: -17.869 flat angles P-C4'-P energy: -11.572 tors. eta vs tors. theta energy: -21.452 Dist. restrs. and SS energy: 0.319 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 98 Temperature: 0.950000 Total energy: -231.056878 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -231.056878 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -231.283103 (E_RNA) where: Base-Base interactions energy: -159.852 where: short stacking energy: -60.454 Base-Backbone interact. energy: -0.226 local terms energy: -71.204531 where: bonds (distance) C4'-P energy: -13.935 bonds (distance) P-C4' energy: -14.521 flat angles C4'-P-C4' energy: -14.565 flat angles P-C4'-P energy: -11.642 tors. eta vs tors. theta energy: -16.541 Dist. restrs. and SS energy: 0.226 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 98 Temperature: 1.000000 Total energy: -224.970863 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -224.970863 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -225.410619 (E_RNA) where: Base-Base interactions energy: -138.569 where: short stacking energy: -64.464 Base-Backbone interact. energy: -0.843 local terms energy: -85.998218 where: bonds (distance) C4'-P energy: -16.528 bonds (distance) P-C4' energy: -16.917 flat angles C4'-P-C4' energy: -17.737 flat angles P-C4'-P energy: -10.826 tors. eta vs tors. theta energy: -23.991 Dist. restrs. and SS energy: 0.440 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 98 Temperature: 1.050000 Total energy: -210.562096 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -210.562096 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -210.653164 (E_RNA) where: Base-Base interactions energy: -139.258 where: short stacking energy: -66.734 Base-Backbone interact. energy: -0.159 local terms energy: -71.236469 where: bonds (distance) C4'-P energy: -13.761 bonds (distance) P-C4' energy: -16.182 flat angles C4'-P-C4' energy: -14.812 flat angles P-C4'-P energy: -11.601 tors. eta vs tors. theta energy: -14.881 Dist. restrs. and SS energy: 0.091 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 98 Temperature: 1.100000 Total energy: -202.400395 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -202.400395 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -202.461186 (E_RNA) where: Base-Base interactions energy: -128.643 where: short stacking energy: -60.949 Base-Backbone interact. energy: -0.208 local terms energy: -73.610423 where: bonds (distance) C4'-P energy: -8.822 bonds (distance) P-C4' energy: -16.712 flat angles C4'-P-C4' energy: -17.439 flat angles P-C4'-P energy: -12.810 tors. eta vs tors. theta energy: -17.827 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: 98 Temperature: 1.150000 Total energy: -175.572535 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -175.572535 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -175.572535 (E_RNA) where: Base-Base interactions energy: -115.236 where: short stacking energy: -50.248 Base-Backbone interact. energy: -0.372 local terms energy: -59.964157 where: bonds (distance) C4'-P energy: -12.197 bonds (distance) P-C4' energy: -15.825 flat angles C4'-P-C4' energy: -13.453 flat angles P-C4'-P energy: -6.581 tors. eta vs tors. theta energy: -11.907 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 98 Temperature: 1.200000 Total energy: -196.950383 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -196.950383 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -197.039153 (E_RNA) where: Base-Base interactions energy: -137.797 where: short stacking energy: -63.873 Base-Backbone interact. energy: -0.094 local terms energy: -59.148073 where: bonds (distance) C4'-P energy: -10.537 bonds (distance) P-C4' energy: -13.191 flat angles C4'-P-C4' energy: -14.868 flat angles P-C4'-P energy: -3.070 tors. eta vs tors. theta energy: -17.482 Dist. restrs. and SS energy: 0.089 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 98 Temperature: 1.250000 Total energy: -190.519044 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -190.519044 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -190.593267 (E_RNA) where: Base-Base interactions energy: -120.524 where: short stacking energy: -58.356 Base-Backbone interact. energy: -0.011 local terms energy: -70.058109 where: bonds (distance) C4'-P energy: -14.056 bonds (distance) P-C4' energy: -16.301 flat angles C4'-P-C4' energy: -14.769 flat angles P-C4'-P energy: -11.760 tors. eta vs tors. theta energy: -13.172 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: 9, replica: 4 ===================================== Write number: 98 Temperature: 1.300000 Total energy: -167.379006 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -167.379006 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -167.633914 (E_RNA) where: Base-Base interactions energy: -105.878 where: short stacking energy: -51.342 Base-Backbone interact. energy: -0.181 local terms energy: -61.575237 where: bonds (distance) C4'-P energy: -12.925 bonds (distance) P-C4' energy: -17.894 flat angles C4'-P-C4' energy: -13.095 flat angles P-C4'-P energy: -7.860 tors. eta vs tors. theta energy: -9.800 Dist. restrs. and SS energy: 0.255 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 98 Temperature: 1.350000 Total energy: -175.660199 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -175.660199 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -175.760439 (E_RNA) where: Base-Base interactions energy: -113.346 where: short stacking energy: -48.803 Base-Backbone interact. energy: 0.802 local terms energy: -63.217113 where: bonds (distance) C4'-P energy: -10.130 bonds (distance) P-C4' energy: -9.325 flat angles C4'-P-C4' energy: -16.753 flat angles P-C4'-P energy: -9.708 tors. eta vs tors. theta energy: -17.301 Dist. restrs. and SS energy: 0.100 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 99 Temperature: 0.900000 Total energy: -233.038482 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -233.038482 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -233.355817 (E_RNA) where: Base-Base interactions energy: -159.090 where: short stacking energy: -64.467 Base-Backbone interact. energy: -0.014 local terms energy: -74.251966 where: bonds (distance) C4'-P energy: -13.252 bonds (distance) P-C4' energy: -17.942 flat angles C4'-P-C4' energy: -14.477 flat angles P-C4'-P energy: -11.191 tors. eta vs tors. theta energy: -17.390 Dist. restrs. and SS energy: 0.317 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 99 Temperature: 0.950000 Total energy: -241.067473 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -241.067473 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -241.364620 (E_RNA) where: Base-Base interactions energy: -159.140 where: short stacking energy: -68.843 Base-Backbone interact. energy: -0.852 local terms energy: -81.372754 where: bonds (distance) C4'-P energy: -16.457 bonds (distance) P-C4' energy: -15.834 flat angles C4'-P-C4' energy: -17.341 flat angles P-C4'-P energy: -11.647 tors. eta vs tors. theta energy: -20.094 Dist. restrs. and SS energy: 0.297 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 99 Temperature: 1.000000 Total energy: -235.275788 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -235.275788 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -235.557964 (E_RNA) where: Base-Base interactions energy: -153.557 where: short stacking energy: -60.964 Base-Backbone interact. energy: -0.023 local terms energy: -81.977247 where: bonds (distance) C4'-P energy: -14.419 bonds (distance) P-C4' energy: -17.939 flat angles C4'-P-C4' energy: -18.095 flat angles P-C4'-P energy: -13.091 tors. eta vs tors. theta energy: -18.433 Dist. restrs. and SS energy: 0.282 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 99 Temperature: 1.050000 Total energy: -216.792465 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -216.792465 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -216.923434 (E_RNA) where: Base-Base interactions energy: -142.268 where: short stacking energy: -64.740 Base-Backbone interact. energy: -1.062 local terms energy: -73.593214 where: bonds (distance) C4'-P energy: -15.280 bonds (distance) P-C4' energy: -14.612 flat angles C4'-P-C4' energy: -13.023 flat angles P-C4'-P energy: -10.318 tors. eta vs tors. theta energy: -20.360 Dist. restrs. and SS energy: 0.131 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 99 Temperature: 1.100000 Total energy: -206.119777 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -206.119777 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -206.142659 (E_RNA) where: Base-Base interactions energy: -134.050 where: short stacking energy: -61.413 Base-Backbone interact. energy: -0.688 local terms energy: -71.405073 where: bonds (distance) C4'-P energy: -11.414 bonds (distance) P-C4' energy: -15.472 flat angles C4'-P-C4' energy: -15.296 flat angles P-C4'-P energy: -11.137 tors. eta vs tors. theta energy: -18.086 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: 8 ===================================== Write number: 99 Temperature: 1.150000 Total energy: -182.571611 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -182.571611 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -183.110487 (E_RNA) where: Base-Base interactions energy: -117.807 where: short stacking energy: -53.068 Base-Backbone interact. energy: 3.058 local terms energy: -68.361415 where: bonds (distance) C4'-P energy: -12.324 bonds (distance) P-C4' energy: -13.671 flat angles C4'-P-C4' energy: -16.467 flat angles P-C4'-P energy: -11.221 tors. eta vs tors. theta energy: -14.678 Dist. restrs. and SS energy: 0.539 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 99 Temperature: 1.200000 Total energy: -173.490906 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -173.490906 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -173.583177 (E_RNA) where: Base-Base interactions energy: -109.511 where: short stacking energy: -49.808 Base-Backbone interact. energy: -1.990 local terms energy: -62.082967 where: bonds (distance) C4'-P energy: -8.761 bonds (distance) P-C4' energy: -15.794 flat angles C4'-P-C4' energy: -17.278 flat angles P-C4'-P energy: -9.638 tors. eta vs tors. theta energy: -10.612 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: 4 ===================================== Write number: 99 Temperature: 1.250000 Total energy: -159.002838 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -159.002838 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -159.076535 (E_RNA) where: Base-Base interactions energy: -104.593 where: short stacking energy: -51.501 Base-Backbone interact. energy: -0.049 local terms energy: -54.434012 where: bonds (distance) C4'-P energy: -14.395 bonds (distance) P-C4' energy: -14.011 flat angles C4'-P-C4' energy: -8.538 flat angles P-C4'-P energy: -8.139 tors. eta vs tors. theta energy: -9.352 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: 9, replica: 6 ===================================== Write number: 99 Temperature: 1.300000 Total energy: -147.507731 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -147.507731 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -147.532566 (E_RNA) where: Base-Base interactions energy: -89.665 where: short stacking energy: -42.572 Base-Backbone interact. energy: -0.318 local terms energy: -57.549167 where: bonds (distance) C4'-P energy: -14.093 bonds (distance) P-C4' energy: -9.281 flat angles C4'-P-C4' energy: -15.607 flat angles P-C4'-P energy: -7.572 tors. eta vs tors. theta energy: -10.996 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: 10, replica: 10 ===================================== Write number: 99 Temperature: 1.350000 Total energy: -171.295977 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -171.295977 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -171.318986 (E_RNA) where: Base-Base interactions energy: -108.221 where: short stacking energy: -49.521 Base-Backbone interact. energy: -0.078 local terms energy: -63.020133 where: bonds (distance) C4'-P energy: -17.259 bonds (distance) P-C4' energy: -14.004 flat angles C4'-P-C4' energy: -14.762 flat angles P-C4'-P energy: -7.500 tors. eta vs tors. theta energy: -9.495 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: 1 ===================================== Write number: 100 Temperature: 0.900000 Total energy: -242.713716 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -242.713716 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -243.037000 (E_RNA) where: Base-Base interactions energy: -164.790 where: short stacking energy: -68.920 Base-Backbone interact. energy: -0.067 local terms energy: -78.179706 where: bonds (distance) C4'-P energy: -14.948 bonds (distance) P-C4' energy: -13.446 flat angles C4'-P-C4' energy: -15.586 flat angles P-C4'-P energy: -12.080 tors. eta vs tors. theta energy: -22.120 Dist. restrs. and SS energy: 0.323 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 100 Temperature: 0.950000 Total energy: -240.806796 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -240.806796 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -241.198816 (E_RNA) where: Base-Base interactions energy: -166.684 where: short stacking energy: -72.270 Base-Backbone interact. energy: -0.849 local terms energy: -73.666198 where: bonds (distance) C4'-P energy: -12.661 bonds (distance) P-C4' energy: -14.521 flat angles C4'-P-C4' energy: -18.614 flat angles P-C4'-P energy: -5.872 tors. eta vs tors. theta energy: -21.997 Dist. restrs. and SS energy: 0.392 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 100 Temperature: 1.000000 Total energy: -229.415553 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -229.415553 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -229.415553 (E_RNA) where: Base-Base interactions energy: -153.635 where: short stacking energy: -70.094 Base-Backbone interact. energy: -0.002 local terms energy: -75.778226 where: bonds (distance) C4'-P energy: -14.069 bonds (distance) P-C4' energy: -17.775 flat angles C4'-P-C4' energy: -15.117 flat angles P-C4'-P energy: -8.910 tors. eta vs tors. theta energy: -19.907 Dist. restrs. and SS energy: 0.000 (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: -232.153728 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -232.153728 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -232.225982 (E_RNA) where: Base-Base interactions energy: -156.437 where: short stacking energy: -71.337 Base-Backbone interact. energy: -0.026 local terms energy: -75.762448 where: bonds (distance) C4'-P energy: -13.761 bonds (distance) P-C4' energy: -13.774 flat angles C4'-P-C4' energy: -16.722 flat angles P-C4'-P energy: -12.417 tors. eta vs tors. theta energy: -19.089 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: 5, replica: 7 ===================================== Write number: 100 Temperature: 1.100000 Total energy: -203.595636 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -203.595636 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -203.693418 (E_RNA) where: Base-Base interactions energy: -133.051 where: short stacking energy: -65.551 Base-Backbone interact. energy: -0.023 local terms energy: -70.620192 where: bonds (distance) C4'-P energy: -13.566 bonds (distance) P-C4' energy: -12.270 flat angles C4'-P-C4' energy: -13.187 flat angles P-C4'-P energy: -12.751 tors. eta vs tors. theta energy: -18.847 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: 8 ===================================== Write number: 100 Temperature: 1.150000 Total energy: -180.152624 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -180.152624 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -180.170837 (E_RNA) where: Base-Base interactions energy: -120.298 where: short stacking energy: -60.666 Base-Backbone interact. energy: -1.105 local terms energy: -58.768215 where: bonds (distance) C4'-P energy: -10.317 bonds (distance) P-C4' energy: -13.342 flat angles C4'-P-C4' energy: -13.140 flat angles P-C4'-P energy: -9.227 tors. eta vs tors. theta energy: -12.742 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: 7, replica: 4 ===================================== Write number: 100 Temperature: 1.200000 Total energy: -162.834695 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -162.834695 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -162.884562 (E_RNA) where: Base-Base interactions energy: -101.989 where: short stacking energy: -43.237 Base-Backbone interact. energy: -0.090 local terms energy: -60.805572 where: bonds (distance) C4'-P energy: -13.977 bonds (distance) P-C4' energy: -10.882 flat angles C4'-P-C4' energy: -15.668 flat angles P-C4'-P energy: -10.677 tors. eta vs tors. theta energy: -9.601 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: 3 ===================================== Write number: 100 Temperature: 1.250000 Total energy: -166.498630 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -166.498630 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -166.499267 (E_RNA) where: Base-Base interactions energy: -110.427 where: short stacking energy: -45.566 Base-Backbone interact. energy: -0.609 local terms energy: -55.462923 where: bonds (distance) C4'-P energy: -12.632 bonds (distance) P-C4' energy: -10.738 flat angles C4'-P-C4' energy: -16.227 flat angles P-C4'-P energy: -4.974 tors. eta vs tors. theta energy: -10.892 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: 10 ===================================== Write number: 100 Temperature: 1.300000 Total energy: -174.636995 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -174.636995 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -174.810037 (E_RNA) where: Base-Base interactions energy: -114.271 where: short stacking energy: -56.217 Base-Backbone interact. energy: -0.062 local terms energy: -60.477378 where: bonds (distance) C4'-P energy: -12.503 bonds (distance) P-C4' energy: -13.917 flat angles C4'-P-C4' energy: -11.458 flat angles P-C4'-P energy: -6.419 tors. eta vs tors. theta energy: -16.180 Dist. restrs. and SS energy: 0.173 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 100 Temperature: 1.350000 Total energy: -145.618442 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -145.618442 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -145.620009 (E_RNA) where: Base-Base interactions energy: -86.557 where: short stacking energy: -39.774 Base-Backbone interact. energy: 0.277 local terms energy: -59.340373 where: bonds (distance) C4'-P energy: -13.563 bonds (distance) P-C4' energy: -18.278 flat angles C4'-P-C4' energy: -11.518 flat angles P-C4'-P energy: -10.777 tors. eta vs tors. theta energy: -5.205 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: 1 ===================================== Write number: 101 Temperature: 0.900000 Total energy: -239.764448 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -239.764448 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -240.093144 (E_RNA) where: Base-Base interactions energy: -163.630 where: short stacking energy: -68.720 Base-Backbone interact. energy: -0.284 local terms energy: -76.178900 where: bonds (distance) C4'-P energy: -17.605 bonds (distance) P-C4' energy: -13.192 flat angles C4'-P-C4' energy: -15.068 flat angles P-C4'-P energy: -9.642 tors. eta vs tors. theta energy: -20.673 Dist. restrs. and SS energy: 0.329 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 101 Temperature: 0.950000 Total energy: -244.492131 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -244.492131 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -244.499295 (E_RNA) where: Base-Base interactions energy: -160.937 where: short stacking energy: -77.742 Base-Backbone interact. energy: -0.004 local terms energy: -83.558720 where: bonds (distance) C4'-P energy: -14.293 bonds (distance) P-C4' energy: -17.413 flat angles C4'-P-C4' energy: -16.745 flat angles P-C4'-P energy: -12.169 tors. eta vs tors. theta energy: -22.939 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: 3, replica: 9 ===================================== Write number: 101 Temperature: 1.000000 Total energy: -214.206095 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -214.206095 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -214.538227 (E_RNA) where: Base-Base interactions energy: -150.034 where: short stacking energy: -65.879 Base-Backbone interact. energy: -0.602 local terms energy: -63.902084 where: bonds (distance) C4'-P energy: -11.460 bonds (distance) P-C4' energy: -13.288 flat angles C4'-P-C4' energy: -14.465 flat angles P-C4'-P energy: -8.747 tors. eta vs tors. theta energy: -15.942 Dist. restrs. and SS energy: 0.332 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 101 Temperature: 1.050000 Total energy: -202.588341 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -202.588341 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -203.090102 (E_RNA) where: Base-Base interactions energy: -131.889 where: short stacking energy: -62.995 Base-Backbone interact. energy: -0.104 local terms energy: -71.096782 where: bonds (distance) C4'-P energy: -15.066 bonds (distance) P-C4' energy: -14.697 flat angles C4'-P-C4' energy: -15.973 flat angles P-C4'-P energy: -10.453 tors. eta vs tors. theta energy: -14.908 Dist. restrs. and SS energy: 0.502 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 101 Temperature: 1.100000 Total energy: -216.812455 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -216.812455 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -217.079255 (E_RNA) where: Base-Base interactions energy: -146.059 where: short stacking energy: -56.219 Base-Backbone interact. energy: 0.315 local terms energy: -71.335078 where: bonds (distance) C4'-P energy: -12.566 bonds (distance) P-C4' energy: -14.430 flat angles C4'-P-C4' energy: -15.228 flat angles P-C4'-P energy: -11.417 tors. eta vs tors. theta energy: -17.695 Dist. restrs. and SS energy: 0.267 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 101 Temperature: 1.150000 Total energy: -182.887660 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -182.887660 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -182.887660 (E_RNA) where: Base-Base interactions energy: -130.511 where: short stacking energy: -55.902 Base-Backbone interact. energy: -1.114 local terms energy: -51.262214 where: bonds (distance) C4'-P energy: -1.930 bonds (distance) P-C4' energy: -9.983 flat angles C4'-P-C4' energy: -10.079 flat angles P-C4'-P energy: -12.399 tors. eta vs tors. theta energy: -16.871 Dist. restrs. and SS energy: 0.000 (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: 101 Temperature: 1.200000 Total energy: -177.413523 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -177.413523 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -177.671277 (E_RNA) where: Base-Base interactions energy: -117.670 where: short stacking energy: -51.902 Base-Backbone interact. energy: -0.143 local terms energy: -59.858049 where: bonds (distance) C4'-P energy: -10.326 bonds (distance) P-C4' energy: -14.186 flat angles C4'-P-C4' energy: -14.392 flat angles P-C4'-P energy: -5.983 tors. eta vs tors. theta energy: -14.970 Dist. restrs. and SS energy: 0.258 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 101 Temperature: 1.250000 Total energy: -184.418905 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -184.418905 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -184.451497 (E_RNA) where: Base-Base interactions energy: -122.287 where: short stacking energy: -57.090 Base-Backbone interact. energy: -0.099 local terms energy: -62.065720 where: bonds (distance) C4'-P energy: -12.516 bonds (distance) P-C4' energy: -11.841 flat angles C4'-P-C4' energy: -12.266 flat angles P-C4'-P energy: -8.351 tors. eta vs tors. theta energy: -17.092 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: 9, replica: 3 ===================================== Write number: 101 Temperature: 1.300000 Total energy: -170.230934 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -170.230934 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -170.272308 (E_RNA) where: Base-Base interactions energy: -116.118 where: short stacking energy: -53.087 Base-Backbone interact. energy: -0.025 local terms energy: -54.129157 where: bonds (distance) C4'-P energy: -9.621 bonds (distance) P-C4' energy: -9.566 flat angles C4'-P-C4' energy: -11.757 flat angles P-C4'-P energy: -10.001 tors. eta vs tors. theta energy: -13.184 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: 10, replica: 6 ===================================== Write number: 101 Temperature: 1.350000 Total energy: -146.293264 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -146.293264 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -146.294913 (E_RNA) where: Base-Base interactions energy: -91.171 where: short stacking energy: -40.057 Base-Backbone interact. energy: -0.371 local terms energy: -54.752201 where: bonds (distance) C4'-P energy: -13.645 bonds (distance) P-C4' energy: -14.829 flat angles C4'-P-C4' energy: -9.156 flat angles P-C4'-P energy: -10.998 tors. eta vs tors. theta energy: -6.125 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: 1 ===================================== Write number: 102 Temperature: 0.900000 Total energy: -223.978620 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -223.978620 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -224.146065 (E_RNA) where: Base-Base interactions energy: -144.864 where: short stacking energy: -73.556 Base-Backbone interact. energy: -0.954 local terms energy: -78.327984 where: bonds (distance) C4'-P energy: -12.783 bonds (distance) P-C4' energy: -16.607 flat angles C4'-P-C4' energy: -16.241 flat angles P-C4'-P energy: -14.112 tors. eta vs tors. theta energy: -18.585 Dist. restrs. and SS energy: 0.167 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 102 Temperature: 0.950000 Total energy: -241.555623 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -241.555623 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -241.802004 (E_RNA) where: Base-Base interactions energy: -161.805 where: short stacking energy: -64.868 Base-Backbone interact. energy: -2.718 local terms energy: -77.279161 where: bonds (distance) C4'-P energy: -13.895 bonds (distance) P-C4' energy: -14.542 flat angles C4'-P-C4' energy: -16.740 flat angles P-C4'-P energy: -11.013 tors. eta vs tors. theta energy: -21.089 Dist. restrs. and SS energy: 0.246 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 102 Temperature: 1.000000 Total energy: -234.098158 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -234.098158 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -234.511465 (E_RNA) where: Base-Base interactions energy: -155.381 where: short stacking energy: -65.353 Base-Backbone interact. energy: 0.267 local terms energy: -79.397162 where: bonds (distance) C4'-P energy: -14.701 bonds (distance) P-C4' energy: -17.831 flat angles C4'-P-C4' energy: -16.774 flat angles P-C4'-P energy: -10.514 tors. eta vs tors. theta energy: -19.578 Dist. restrs. and SS energy: 0.413 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 102 Temperature: 1.050000 Total energy: -218.803003 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -218.803003 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -218.803003 (E_RNA) where: Base-Base interactions energy: -146.031 where: short stacking energy: -71.483 Base-Backbone interact. energy: -0.437 local terms energy: -72.335485 where: bonds (distance) C4'-P energy: -16.541 bonds (distance) P-C4' energy: -12.853 flat angles C4'-P-C4' energy: -17.377 flat angles P-C4'-P energy: -5.227 tors. eta vs tors. theta energy: -20.337 Dist. restrs. and SS energy: 0.000 (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: 102 Temperature: 1.100000 Total energy: -228.161619 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -228.161619 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -228.210205 (E_RNA) where: Base-Base interactions energy: -153.742 where: short stacking energy: -69.410 Base-Backbone interact. energy: -0.212 local terms energy: -74.256587 where: bonds (distance) C4'-P energy: -14.665 bonds (distance) P-C4' energy: -17.939 flat angles C4'-P-C4' energy: -11.998 flat angles P-C4'-P energy: -8.112 tors. eta vs tors. theta energy: -21.543 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: 6, replica: 4 ===================================== Write number: 102 Temperature: 1.150000 Total energy: -192.405702 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -192.405702 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -192.492847 (E_RNA) where: Base-Base interactions energy: -127.591 where: short stacking energy: -59.372 Base-Backbone interact. energy: -0.408 local terms energy: -64.494105 where: bonds (distance) C4'-P energy: -10.025 bonds (distance) P-C4' energy: -10.214 flat angles C4'-P-C4' energy: -15.573 flat angles P-C4'-P energy: -12.475 tors. eta vs tors. theta energy: -16.208 Dist. restrs. and SS energy: 0.087 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 102 Temperature: 1.200000 Total energy: -167.092922 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -167.092922 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -167.094634 (E_RNA) where: Base-Base interactions energy: -98.959 where: short stacking energy: -52.704 Base-Backbone interact. energy: -0.175 local terms energy: -67.960398 where: bonds (distance) C4'-P energy: -6.170 bonds (distance) P-C4' energy: -18.354 flat angles C4'-P-C4' energy: -17.123 flat angles P-C4'-P energy: -11.729 tors. eta vs tors. theta energy: -14.585 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: 10 ===================================== Write number: 102 Temperature: 1.250000 Total energy: -171.355175 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -171.355175 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -171.450630 (E_RNA) where: Base-Base interactions energy: -117.579 where: short stacking energy: -59.655 Base-Backbone interact. energy: -0.077 local terms energy: -53.794923 where: bonds (distance) C4'-P energy: -7.911 bonds (distance) P-C4' energy: -11.558 flat angles C4'-P-C4' energy: -13.481 flat angles P-C4'-P energy: -6.696 tors. eta vs tors. theta energy: -14.148 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: 9, replica: 6 ===================================== Write number: 102 Temperature: 1.300000 Total energy: -156.134982 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -156.134982 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -156.134982 (E_RNA) where: Base-Base interactions energy: -97.744 where: short stacking energy: -43.344 Base-Backbone interact. energy: -0.200 local terms energy: -58.190530 where: bonds (distance) C4'-P energy: -11.867 bonds (distance) P-C4' energy: -18.260 flat angles C4'-P-C4' energy: -9.898 flat angles P-C4'-P energy: -7.865 tors. eta vs tors. theta energy: -10.300 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 102 Temperature: 1.350000 Total energy: -172.593199 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -172.593199 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -172.648488 (E_RNA) where: Base-Base interactions energy: -102.258 where: short stacking energy: -41.328 Base-Backbone interact. energy: -1.879 local terms energy: -68.511141 where: bonds (distance) C4'-P energy: -16.838 bonds (distance) P-C4' energy: -17.498 flat angles C4'-P-C4' energy: -16.355 flat angles P-C4'-P energy: -9.522 tors. eta vs tors. theta energy: -8.298 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: 1, replica: 1 ===================================== Write number: 103 Temperature: 0.900000 Total energy: -220.778979 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -220.778979 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -220.778979 (E_RNA) where: Base-Base interactions energy: -144.107 where: short stacking energy: -67.771 Base-Backbone interact. energy: -0.014 local terms energy: -76.657482 where: bonds (distance) C4'-P energy: -16.631 bonds (distance) P-C4' energy: -18.218 flat angles C4'-P-C4' energy: -17.250 flat angles P-C4'-P energy: -8.435 tors. eta vs tors. theta energy: -16.124 Dist. restrs. and SS energy: 0.000 (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: 103 Temperature: 0.950000 Total energy: -233.082293 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -233.082293 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -233.525423 (E_RNA) where: Base-Base interactions energy: -152.040 where: short stacking energy: -63.252 Base-Backbone interact. energy: -0.030 local terms energy: -81.455270 where: bonds (distance) C4'-P energy: -17.907 bonds (distance) P-C4' energy: -13.225 flat angles C4'-P-C4' energy: -15.097 flat angles P-C4'-P energy: -11.300 tors. eta vs tors. theta energy: -23.927 Dist. restrs. and SS energy: 0.443 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 103 Temperature: 1.000000 Total energy: -232.055632 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -232.055632 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -232.301507 (E_RNA) where: Base-Base interactions energy: -151.890 where: short stacking energy: -65.998 Base-Backbone interact. energy: 1.330 local terms energy: -81.741133 where: bonds (distance) C4'-P energy: -12.509 bonds (distance) P-C4' energy: -16.096 flat angles C4'-P-C4' energy: -19.012 flat angles P-C4'-P energy: -14.591 tors. eta vs tors. theta energy: -19.535 Dist. restrs. and SS energy: 0.246 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 103 Temperature: 1.050000 Total energy: -229.719397 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -229.719397 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -229.895638 (E_RNA) where: Base-Base interactions energy: -149.489 where: short stacking energy: -60.064 Base-Backbone interact. energy: -0.012 local terms energy: -80.394437 where: bonds (distance) C4'-P energy: -15.766 bonds (distance) P-C4' energy: -16.685 flat angles C4'-P-C4' energy: -16.261 flat angles P-C4'-P energy: -14.443 tors. eta vs tors. theta energy: -17.240 Dist. restrs. and SS energy: 0.176 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 103 Temperature: 1.100000 Total energy: -219.476394 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -219.476394 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -219.835312 (E_RNA) where: Base-Base interactions energy: -141.633 where: short stacking energy: -62.097 Base-Backbone interact. energy: 0.075 local terms energy: -78.277227 where: bonds (distance) C4'-P energy: -14.507 bonds (distance) P-C4' energy: -16.024 flat angles C4'-P-C4' energy: -17.834 flat angles P-C4'-P energy: -12.581 tors. eta vs tors. theta energy: -17.331 Dist. restrs. and SS energy: 0.359 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 103 Temperature: 1.150000 Total energy: -178.230632 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -178.230632 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -178.230632 (E_RNA) where: Base-Base interactions energy: -112.769 where: short stacking energy: -52.231 Base-Backbone interact. energy: -0.015 local terms energy: -65.446710 where: bonds (distance) C4'-P energy: -7.511 bonds (distance) P-C4' energy: -18.067 flat angles C4'-P-C4' energy: -12.893 flat angles P-C4'-P energy: -10.222 tors. eta vs tors. theta energy: -16.754 Dist. restrs. and SS energy: 0.000 (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: 103 Temperature: 1.200000 Total energy: -163.973286 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -163.973286 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -164.088315 (E_RNA) where: Base-Base interactions energy: -94.631 where: short stacking energy: -46.304 Base-Backbone interact. energy: -0.090 local terms energy: -69.367994 where: bonds (distance) C4'-P energy: -16.122 bonds (distance) P-C4' energy: -17.559 flat angles C4'-P-C4' energy: -17.326 flat angles P-C4'-P energy: -10.739 tors. eta vs tors. theta energy: -7.622 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: 8, replica: 6 ===================================== Write number: 103 Temperature: 1.250000 Total energy: -186.768103 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -186.768103 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -187.119620 (E_RNA) where: Base-Base interactions energy: -115.102 where: short stacking energy: -56.761 Base-Backbone interact. energy: -1.633 local terms energy: -70.385228 where: bonds (distance) C4'-P energy: -14.947 bonds (distance) P-C4' energy: -15.496 flat angles C4'-P-C4' energy: -14.923 flat angles P-C4'-P energy: -10.397 tors. eta vs tors. theta energy: -14.623 Dist. restrs. and SS energy: 0.352 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 103 Temperature: 1.300000 Total energy: -192.787353 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -192.787353 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -192.979183 (E_RNA) where: Base-Base interactions energy: -129.076 where: short stacking energy: -58.150 Base-Backbone interact. energy: -0.306 local terms energy: -63.596536 where: bonds (distance) C4'-P energy: -9.371 bonds (distance) P-C4' energy: -10.379 flat angles C4'-P-C4' energy: -16.772 flat angles P-C4'-P energy: -11.548 tors. eta vs tors. theta energy: -15.526 Dist. restrs. and SS energy: 0.192 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 103 Temperature: 1.350000 Total energy: -168.496262 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -168.496262 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -168.653379 (E_RNA) where: Base-Base interactions energy: -107.119 where: short stacking energy: -50.077 Base-Backbone interact. energy: -0.077 local terms energy: -61.457190 where: bonds (distance) C4'-P energy: -16.071 bonds (distance) P-C4' energy: -10.411 flat angles C4'-P-C4' energy: -11.546 flat angles P-C4'-P energy: -9.845 tors. eta vs tors. theta energy: -13.584 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: 7 ===================================== Write number: 104 Temperature: 0.900000 Total energy: -242.797179 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -242.797179 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -243.167841 (E_RNA) where: Base-Base interactions energy: -157.985 where: short stacking energy: -76.785 Base-Backbone interact. energy: 0.412 local terms energy: -85.594337 where: bonds (distance) C4'-P energy: -18.084 bonds (distance) P-C4' energy: -13.648 flat angles C4'-P-C4' energy: -15.075 flat angles P-C4'-P energy: -14.509 tors. eta vs tors. theta energy: -24.278 Dist. restrs. and SS energy: 0.371 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 104 Temperature: 0.950000 Total energy: -230.760183 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -230.760183 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -231.446017 (E_RNA) where: Base-Base interactions energy: -154.756 where: short stacking energy: -69.261 Base-Backbone interact. energy: -0.391 local terms energy: -76.298596 where: bonds (distance) C4'-P energy: -15.187 bonds (distance) P-C4' energy: -15.572 flat angles C4'-P-C4' energy: -17.952 flat angles P-C4'-P energy: -11.235 tors. eta vs tors. theta energy: -16.353 Dist. restrs. and SS energy: 0.686 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 104 Temperature: 1.000000 Total energy: -237.543023 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -237.543023 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -238.030072 (E_RNA) where: Base-Base interactions energy: -161.301 where: short stacking energy: -70.716 Base-Backbone interact. energy: -0.637 local terms energy: -76.091845 where: bonds (distance) C4'-P energy: -13.389 bonds (distance) P-C4' energy: -14.377 flat angles C4'-P-C4' energy: -16.779 flat angles P-C4'-P energy: -10.379 tors. eta vs tors. theta energy: -21.168 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: 4, replica: 5 ===================================== Write number: 104 Temperature: 1.050000 Total energy: -223.612244 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -223.612244 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -223.913577 (E_RNA) where: Base-Base interactions energy: -156.338 where: short stacking energy: -63.270 Base-Backbone interact. energy: -0.251 local terms energy: -67.324443 where: bonds (distance) C4'-P energy: -14.896 bonds (distance) P-C4' energy: -17.625 flat angles C4'-P-C4' energy: -11.542 flat angles P-C4'-P energy: -3.395 tors. eta vs tors. theta energy: -19.866 Dist. restrs. and SS energy: 0.301 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 104 Temperature: 1.100000 Total energy: -209.432824 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -209.432824 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -209.772169 (E_RNA) where: Base-Base interactions energy: -135.614 where: short stacking energy: -63.847 Base-Backbone interact. energy: -0.611 local terms energy: -73.546693 where: bonds (distance) C4'-P energy: -14.673 bonds (distance) P-C4' energy: -14.402 flat angles C4'-P-C4' energy: -15.216 flat angles P-C4'-P energy: -13.924 tors. eta vs tors. theta energy: -15.333 Dist. restrs. and SS energy: 0.339 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 104 Temperature: 1.150000 Total energy: -188.613120 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -188.613120 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -188.643394 (E_RNA) where: Base-Base interactions energy: -111.742 where: short stacking energy: -56.678 Base-Backbone interact. energy: 0.132 local terms energy: -77.033007 where: bonds (distance) C4'-P energy: -15.111 bonds (distance) P-C4' energy: -18.858 flat angles C4'-P-C4' energy: -14.942 flat angles P-C4'-P energy: -11.962 tors. eta vs tors. theta energy: -16.159 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: 7, replica: 6 ===================================== Write number: 104 Temperature: 1.200000 Total energy: -191.118711 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -191.118711 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -191.160584 (E_RNA) where: Base-Base interactions energy: -122.010 where: short stacking energy: -59.291 Base-Backbone interact. energy: -0.216 local terms energy: -68.934268 where: bonds (distance) C4'-P energy: -13.298 bonds (distance) P-C4' energy: -15.622 flat angles C4'-P-C4' energy: -14.789 flat angles P-C4'-P energy: -11.549 tors. eta vs tors. theta energy: -13.676 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: 4 ===================================== Write number: 104 Temperature: 1.250000 Total energy: -167.437160 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -167.437160 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -167.462364 (E_RNA) where: Base-Base interactions energy: -108.801 where: short stacking energy: -54.723 Base-Backbone interact. energy: -0.016 local terms energy: -58.645202 where: bonds (distance) C4'-P energy: -12.057 bonds (distance) P-C4' energy: -13.111 flat angles C4'-P-C4' energy: -13.135 flat angles P-C4'-P energy: -5.419 tors. eta vs tors. theta energy: -14.923 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: 3 ===================================== Write number: 104 Temperature: 1.300000 Total energy: -178.642477 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -178.642477 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -179.289405 (E_RNA) where: Base-Base interactions energy: -115.926 where: short stacking energy: -59.330 Base-Backbone interact. energy: -0.001 local terms energy: -63.363010 where: bonds (distance) C4'-P energy: -11.242 bonds (distance) P-C4' energy: -11.098 flat angles C4'-P-C4' energy: -14.512 flat angles P-C4'-P energy: -10.387 tors. eta vs tors. theta energy: -16.125 Dist. restrs. and SS energy: 0.647 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 104 Temperature: 1.350000 Total energy: -165.448993 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -165.448993 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -165.666181 (E_RNA) where: Base-Base interactions energy: -104.683 where: short stacking energy: -55.291 Base-Backbone interact. energy: -0.130 local terms energy: -60.853775 where: bonds (distance) C4'-P energy: -11.216 bonds (distance) P-C4' energy: -9.743 flat angles C4'-P-C4' energy: -10.493 flat angles P-C4'-P energy: -14.186 tors. eta vs tors. theta energy: -15.216 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: 7 ===================================== Write number: 105 Temperature: 0.900000 Total energy: -244.719561 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -244.719561 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -244.742712 (E_RNA) where: Base-Base interactions energy: -167.096 where: short stacking energy: -77.580 Base-Backbone interact. energy: -0.072 local terms energy: -77.574796 where: bonds (distance) C4'-P energy: -16.921 bonds (distance) P-C4' energy: -13.248 flat angles C4'-P-C4' energy: -14.762 flat angles P-C4'-P energy: -12.330 tors. eta vs tors. theta energy: -20.313 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: 2, replica: 2 ===================================== Write number: 105 Temperature: 0.950000 Total energy: -246.886426 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -246.886426 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -247.328460 (E_RNA) where: Base-Base interactions energy: -162.540 where: short stacking energy: -77.579 Base-Backbone interact. energy: -0.738 local terms energy: -84.049972 where: bonds (distance) C4'-P energy: -14.745 bonds (distance) P-C4' energy: -14.349 flat angles C4'-P-C4' energy: -16.496 flat angles P-C4'-P energy: -13.081 tors. eta vs tors. theta energy: -25.378 Dist. restrs. and SS energy: 0.442 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 105 Temperature: 1.000000 Total energy: -220.574833 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -220.574833 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -221.082371 (E_RNA) where: Base-Base interactions energy: -143.895 where: short stacking energy: -65.004 Base-Backbone interact. energy: -0.592 local terms energy: -76.595531 where: bonds (distance) C4'-P energy: -13.704 bonds (distance) P-C4' energy: -16.116 flat angles C4'-P-C4' energy: -18.405 flat angles P-C4'-P energy: -8.448 tors. eta vs tors. theta energy: -19.922 Dist. restrs. and SS energy: 0.508 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 105 Temperature: 1.050000 Total energy: -210.917865 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -210.917865 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -211.069456 (E_RNA) where: Base-Base interactions energy: -143.306 where: short stacking energy: -63.029 Base-Backbone interact. energy: -0.449 local terms energy: -67.314401 where: bonds (distance) C4'-P energy: -13.559 bonds (distance) P-C4' energy: -14.224 flat angles C4'-P-C4' energy: -13.741 flat angles P-C4'-P energy: -9.700 tors. eta vs tors. theta energy: -16.091 Dist. restrs. and SS energy: 0.152 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 105 Temperature: 1.100000 Total energy: -206.009123 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -206.009123 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -206.025394 (E_RNA) where: Base-Base interactions energy: -134.928 where: short stacking energy: -61.595 Base-Backbone interact. energy: -0.767 local terms energy: -70.329839 where: bonds (distance) C4'-P energy: -16.109 bonds (distance) P-C4' energy: -15.176 flat angles C4'-P-C4' energy: -13.810 flat angles P-C4'-P energy: -12.778 tors. eta vs tors. theta energy: -12.458 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: 6 ===================================== Write number: 105 Temperature: 1.150000 Total energy: -188.234737 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -188.234737 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -188.366176 (E_RNA) where: Base-Base interactions energy: -120.732 where: short stacking energy: -56.674 Base-Backbone interact. energy: -0.433 local terms energy: -67.200780 where: bonds (distance) C4'-P energy: -12.901 bonds (distance) P-C4' energy: -13.797 flat angles C4'-P-C4' energy: -16.065 flat angles P-C4'-P energy: -9.455 tors. eta vs tors. theta energy: -14.982 Dist. restrs. and SS energy: 0.131 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 105 Temperature: 1.200000 Total energy: -166.184406 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -166.184406 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -166.244495 (E_RNA) where: Base-Base interactions energy: -99.793 where: short stacking energy: -53.637 Base-Backbone interact. energy: -0.087 local terms energy: -66.364187 where: bonds (distance) C4'-P energy: -14.442 bonds (distance) P-C4' energy: -13.167 flat angles C4'-P-C4' energy: -14.901 flat angles P-C4'-P energy: -13.136 tors. eta vs tors. theta energy: -10.720 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: 8, replica: 3 ===================================== Write number: 105 Temperature: 1.250000 Total energy: -187.155700 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -187.155700 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -187.347351 (E_RNA) where: Base-Base interactions energy: -121.064 where: short stacking energy: -56.810 Base-Backbone interact. energy: -0.110 local terms energy: -66.173068 where: bonds (distance) C4'-P energy: -13.998 bonds (distance) P-C4' energy: -16.726 flat angles C4'-P-C4' energy: -14.772 flat angles P-C4'-P energy: -10.363 tors. eta vs tors. theta energy: -10.314 Dist. restrs. and SS energy: 0.192 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 105 Temperature: 1.300000 Total energy: -154.664839 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -154.664839 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -154.672230 (E_RNA) where: Base-Base interactions energy: -104.280 where: short stacking energy: -37.229 Base-Backbone interact. energy: -0.785 local terms energy: -49.607710 where: bonds (distance) C4'-P energy: -5.967 bonds (distance) P-C4' energy: -11.306 flat angles C4'-P-C4' energy: -18.496 flat angles P-C4'-P energy: -7.106 tors. eta vs tors. theta energy: -6.734 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: 10 ===================================== Write number: 105 Temperature: 1.350000 Total energy: -151.822284 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -151.822284 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -151.929444 (E_RNA) where: Base-Base interactions energy: -95.236 where: short stacking energy: -42.333 Base-Backbone interact. energy: -0.192 local terms energy: -56.502201 where: bonds (distance) C4'-P energy: -13.684 bonds (distance) P-C4' energy: -12.944 flat angles C4'-P-C4' energy: -14.374 flat angles P-C4'-P energy: -10.069 tors. eta vs tors. theta energy: -5.430 Dist. restrs. and SS energy: 0.107 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 106 Temperature: 0.900000 Total energy: -241.177304 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -241.177304 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -241.357223 (E_RNA) where: Base-Base interactions energy: -163.726 where: short stacking energy: -75.855 Base-Backbone interact. energy: -0.576 local terms energy: -77.055857 where: bonds (distance) C4'-P energy: -14.522 bonds (distance) P-C4' energy: -15.463 flat angles C4'-P-C4' energy: -15.139 flat angles P-C4'-P energy: -10.580 tors. eta vs tors. theta energy: -21.352 Dist. restrs. and SS energy: 0.180 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 106 Temperature: 0.950000 Total energy: -230.980119 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -230.980119 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -231.160880 (E_RNA) where: Base-Base interactions energy: -156.625 where: short stacking energy: -67.459 Base-Backbone interact. energy: -0.873 local terms energy: -73.662934 where: bonds (distance) C4'-P energy: -15.587 bonds (distance) P-C4' energy: -14.902 flat angles C4'-P-C4' energy: -18.419 flat angles P-C4'-P energy: -6.067 tors. eta vs tors. theta energy: -18.688 Dist. restrs. and SS energy: 0.181 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 106 Temperature: 1.000000 Total energy: -215.059088 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -215.059088 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -215.059088 (E_RNA) where: Base-Base interactions energy: -133.417 where: short stacking energy: -66.136 Base-Backbone interact. energy: -0.069 local terms energy: -81.573119 where: bonds (distance) C4'-P energy: -15.526 bonds (distance) P-C4' energy: -20.022 flat angles C4'-P-C4' energy: -19.399 flat angles P-C4'-P energy: -9.953 tors. eta vs tors. theta energy: -16.673 Dist. restrs. and SS energy: 0.000 (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: 106 Temperature: 1.050000 Total energy: -232.721004 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -232.721004 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -233.289505 (E_RNA) where: Base-Base interactions energy: -155.423 where: short stacking energy: -67.527 Base-Backbone interact. energy: 1.615 local terms energy: -79.481009 where: bonds (distance) C4'-P energy: -17.508 bonds (distance) P-C4' energy: -15.616 flat angles C4'-P-C4' energy: -13.509 flat angles P-C4'-P energy: -12.836 tors. eta vs tors. theta energy: -20.011 Dist. restrs. and SS energy: 0.569 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 106 Temperature: 1.100000 Total energy: -203.535401 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -203.535401 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -203.610781 (E_RNA) where: Base-Base interactions energy: -126.566 where: short stacking energy: -55.830 Base-Backbone interact. energy: -0.299 local terms energy: -76.745369 where: bonds (distance) C4'-P energy: -16.763 bonds (distance) P-C4' energy: -14.962 flat angles C4'-P-C4' energy: -16.639 flat angles P-C4'-P energy: -12.202 tors. eta vs tors. theta energy: -16.179 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: 6, replica: 6 ===================================== Write number: 106 Temperature: 1.150000 Total energy: -177.617718 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -177.617718 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -177.646564 (E_RNA) where: Base-Base interactions energy: -107.696 where: short stacking energy: -56.038 Base-Backbone interact. energy: -0.129 local terms energy: -69.821586 where: bonds (distance) C4'-P energy: -11.150 bonds (distance) P-C4' energy: -15.261 flat angles C4'-P-C4' energy: -16.662 flat angles P-C4'-P energy: -11.254 tors. eta vs tors. theta energy: -15.494 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: 3 ===================================== Write number: 106 Temperature: 1.200000 Total energy: -190.226781 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -190.226781 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -190.282497 (E_RNA) where: Base-Base interactions energy: -121.248 where: short stacking energy: -53.902 Base-Backbone interact. energy: -0.021 local terms energy: -69.013463 where: bonds (distance) C4'-P energy: -15.448 bonds (distance) P-C4' energy: -15.598 flat angles C4'-P-C4' energy: -13.476 flat angles P-C4'-P energy: -9.107 tors. eta vs tors. theta energy: -15.384 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: 9 ===================================== Write number: 106 Temperature: 1.250000 Total energy: -163.124869 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -163.124869 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -163.198578 (E_RNA) where: Base-Base interactions energy: -103.025 where: short stacking energy: -53.855 Base-Backbone interact. energy: -0.013 local terms energy: -60.160439 where: bonds (distance) C4'-P energy: -11.629 bonds (distance) P-C4' energy: -11.611 flat angles C4'-P-C4' energy: -13.090 flat angles P-C4'-P energy: -11.701 tors. eta vs tors. theta energy: -12.129 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: 9, replica: 10 ===================================== Write number: 106 Temperature: 1.300000 Total energy: -164.362258 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -164.362258 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -165.002105 (E_RNA) where: Base-Base interactions energy: -98.641 where: short stacking energy: -43.506 Base-Backbone interact. energy: -0.226 local terms energy: -66.135774 where: bonds (distance) C4'-P energy: -16.742 bonds (distance) P-C4' energy: -15.740 flat angles C4'-P-C4' energy: -13.421 flat angles P-C4'-P energy: -11.337 tors. eta vs tors. theta energy: -8.895 Dist. restrs. and SS energy: 0.640 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 106 Temperature: 1.350000 Total energy: -150.455373 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -150.455373 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -150.455373 (E_RNA) where: Base-Base interactions energy: -96.774 where: short stacking energy: -37.102 Base-Backbone interact. energy: -0.156 local terms energy: -53.525706 where: bonds (distance) C4'-P energy: -13.581 bonds (distance) P-C4' energy: -13.390 flat angles C4'-P-C4' energy: -8.188 flat angles P-C4'-P energy: -9.677 tors. eta vs tors. theta energy: -8.690 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: 1, replica: 2 ===================================== Write number: 107 Temperature: 0.900000 Total energy: -239.956310 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -239.956310 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -240.231486 (E_RNA) where: Base-Base interactions energy: -154.799 where: short stacking energy: -70.019 Base-Backbone interact. energy: -0.615 local terms energy: -84.817451 where: bonds (distance) C4'-P energy: -14.374 bonds (distance) P-C4' energy: -17.885 flat angles C4'-P-C4' energy: -16.069 flat angles P-C4'-P energy: -14.429 tors. eta vs tors. theta energy: -22.060 Dist. restrs. and SS energy: 0.275 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 107 Temperature: 0.950000 Total energy: -238.483660 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -238.483660 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -238.500780 (E_RNA) where: Base-Base interactions energy: -162.725 where: short stacking energy: -65.621 Base-Backbone interact. energy: -0.990 local terms energy: -74.785401 where: bonds (distance) C4'-P energy: -16.068 bonds (distance) P-C4' energy: -13.715 flat angles C4'-P-C4' energy: -12.819 flat angles P-C4'-P energy: -12.073 tors. eta vs tors. theta energy: -20.111 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: 3, replica: 8 ===================================== Write number: 107 Temperature: 1.000000 Total energy: -215.508538 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -215.508538 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -215.547737 (E_RNA) where: Base-Base interactions energy: -145.297 where: short stacking energy: -68.045 Base-Backbone interact. energy: -0.047 local terms energy: -70.203950 where: bonds (distance) C4'-P energy: -13.932 bonds (distance) P-C4' energy: -10.239 flat angles C4'-P-C4' energy: -18.304 flat angles P-C4'-P energy: -10.564 tors. eta vs tors. theta energy: -17.164 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: 5 ===================================== Write number: 107 Temperature: 1.050000 Total energy: -208.304710 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -208.304710 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -208.306401 (E_RNA) where: Base-Base interactions energy: -133.350 where: short stacking energy: -63.468 Base-Backbone interact. energy: -0.501 local terms energy: -74.455420 where: bonds (distance) C4'-P energy: -18.030 bonds (distance) P-C4' energy: -17.302 flat angles C4'-P-C4' energy: -16.720 flat angles P-C4'-P energy: -8.350 tors. eta vs tors. theta energy: -14.054 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: 107 Temperature: 1.100000 Total energy: -215.755246 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -215.755246 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -216.046930 (E_RNA) where: Base-Base interactions energy: -145.264 where: short stacking energy: -62.397 Base-Backbone interact. energy: -0.915 local terms energy: -69.867564 where: bonds (distance) C4'-P energy: -12.884 bonds (distance) P-C4' energy: -10.436 flat angles C4'-P-C4' energy: -15.638 flat angles P-C4'-P energy: -9.831 tors. eta vs tors. theta energy: -21.077 Dist. restrs. and SS energy: 0.292 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 107 Temperature: 1.150000 Total energy: -169.584464 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -169.584464 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -169.673153 (E_RNA) where: Base-Base interactions energy: -106.521 where: short stacking energy: -56.272 Base-Backbone interact. energy: -2.407 local terms energy: -60.744850 where: bonds (distance) C4'-P energy: -9.411 bonds (distance) P-C4' energy: -13.060 flat angles C4'-P-C4' energy: -14.803 flat angles P-C4'-P energy: -7.429 tors. eta vs tors. theta energy: -16.041 Dist. restrs. and SS energy: 0.089 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 107 Temperature: 1.200000 Total energy: -173.053091 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -173.053091 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -173.120687 (E_RNA) where: Base-Base interactions energy: -105.779 where: short stacking energy: -51.271 Base-Backbone interact. energy: -0.680 local terms energy: -66.661441 where: bonds (distance) C4'-P energy: -15.856 bonds (distance) P-C4' energy: -13.892 flat angles C4'-P-C4' energy: -16.994 flat angles P-C4'-P energy: -11.562 tors. eta vs tors. theta energy: -8.357 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: 8, replica: 9 ===================================== Write number: 107 Temperature: 1.250000 Total energy: -164.252822 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -164.252822 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -164.672203 (E_RNA) where: Base-Base interactions energy: -103.692 where: short stacking energy: -53.645 Base-Backbone interact. energy: -0.083 local terms energy: -60.897526 where: bonds (distance) C4'-P energy: -10.918 bonds (distance) P-C4' energy: -15.767 flat angles C4'-P-C4' energy: -13.965 flat angles P-C4'-P energy: -7.113 tors. eta vs tors. theta energy: -13.135 Dist. restrs. and SS energy: 0.419 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 107 Temperature: 1.300000 Total energy: -167.727565 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -167.727565 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -167.862410 (E_RNA) where: Base-Base interactions energy: -109.127 where: short stacking energy: -45.045 Base-Backbone interact. energy: 0.621 local terms energy: -59.356652 where: bonds (distance) C4'-P energy: -12.217 bonds (distance) P-C4' energy: -17.067 flat angles C4'-P-C4' energy: -15.191 flat angles P-C4'-P energy: -2.887 tors. eta vs tors. theta energy: -11.995 Dist. restrs. and SS energy: 0.135 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 107 Temperature: 1.350000 Total energy: -171.687406 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -171.687406 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -171.737122 (E_RNA) where: Base-Base interactions energy: -99.885 where: short stacking energy: -41.391 Base-Backbone interact. energy: -1.350 local terms energy: -70.502433 where: bonds (distance) C4'-P energy: -16.912 bonds (distance) P-C4' energy: -17.322 flat angles C4'-P-C4' energy: -14.986 flat angles P-C4'-P energy: -10.820 tors. eta vs tors. theta energy: -10.463 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: 1, replica: 7 ===================================== Write number: 108 Temperature: 0.900000 Total energy: -242.430711 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -242.430711 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -242.579061 (E_RNA) where: Base-Base interactions energy: -161.485 where: short stacking energy: -70.187 Base-Backbone interact. energy: -1.897 local terms energy: -79.197287 where: bonds (distance) C4'-P energy: -13.397 bonds (distance) P-C4' energy: -17.995 flat angles C4'-P-C4' energy: -14.738 flat angles P-C4'-P energy: -12.597 tors. eta vs tors. theta energy: -20.471 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: 2 ===================================== Write number: 108 Temperature: 0.950000 Total energy: -240.013248 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -240.013248 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -240.243267 (E_RNA) where: Base-Base interactions energy: -166.077 where: short stacking energy: -68.044 Base-Backbone interact. energy: -0.412 local terms energy: -73.753940 where: bonds (distance) C4'-P energy: -15.554 bonds (distance) P-C4' energy: -8.454 flat angles C4'-P-C4' energy: -18.699 flat angles P-C4'-P energy: -8.630 tors. eta vs tors. theta energy: -22.417 Dist. restrs. and SS energy: 0.230 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 108 Temperature: 1.000000 Total energy: -237.558561 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -237.558561 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -237.811388 (E_RNA) where: Base-Base interactions energy: -165.108 where: short stacking energy: -69.092 Base-Backbone interact. energy: -0.267 local terms energy: -72.436037 where: bonds (distance) C4'-P energy: -14.748 bonds (distance) P-C4' energy: -12.027 flat angles C4'-P-C4' energy: -14.617 flat angles P-C4'-P energy: -10.163 tors. eta vs tors. theta energy: -20.880 Dist. restrs. and SS energy: 0.253 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 108 Temperature: 1.050000 Total energy: -206.607218 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -206.607218 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -206.635396 (E_RNA) where: Base-Base interactions energy: -141.456 where: short stacking energy: -63.797 Base-Backbone interact. energy: -0.690 local terms energy: -64.490307 where: bonds (distance) C4'-P energy: -11.803 bonds (distance) P-C4' energy: -14.049 flat angles C4'-P-C4' energy: -17.013 flat angles P-C4'-P energy: -6.612 tors. eta vs tors. theta energy: -15.013 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: 3 ===================================== Write number: 108 Temperature: 1.100000 Total energy: -185.510794 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -185.510794 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -185.520783 (E_RNA) where: Base-Base interactions energy: -114.780 where: short stacking energy: -61.130 Base-Backbone interact. energy: -0.459 local terms energy: -70.282250 where: bonds (distance) C4'-P energy: -15.683 bonds (distance) P-C4' energy: -16.775 flat angles C4'-P-C4' energy: -15.222 flat angles P-C4'-P energy: -6.526 tors. eta vs tors. theta energy: -16.077 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: 1 ===================================== Write number: 108 Temperature: 1.150000 Total energy: -209.790554 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -209.790554 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -210.069842 (E_RNA) where: Base-Base interactions energy: -141.318 where: short stacking energy: -58.668 Base-Backbone interact. energy: -0.031 local terms energy: -68.720613 where: bonds (distance) C4'-P energy: -12.926 bonds (distance) P-C4' energy: -16.060 flat angles C4'-P-C4' energy: -18.275 flat angles P-C4'-P energy: -5.010 tors. eta vs tors. theta energy: -16.449 Dist. restrs. and SS energy: 0.279 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 108 Temperature: 1.200000 Total energy: -170.580698 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -170.580698 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -170.629361 (E_RNA) where: Base-Base interactions energy: -108.279 where: short stacking energy: -49.455 Base-Backbone interact. energy: -0.135 local terms energy: -62.215472 where: bonds (distance) C4'-P energy: -14.536 bonds (distance) P-C4' energy: -14.284 flat angles C4'-P-C4' energy: -12.804 flat angles P-C4'-P energy: -5.995 tors. eta vs tors. theta energy: -14.596 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: 8, replica: 6 ===================================== Write number: 108 Temperature: 1.250000 Total energy: -169.871554 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -169.871554 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -169.871554 (E_RNA) where: Base-Base interactions energy: -112.022 where: short stacking energy: -49.243 Base-Backbone interact. energy: -0.109 local terms energy: -57.740763 where: bonds (distance) C4'-P energy: -13.695 bonds (distance) P-C4' energy: -16.265 flat angles C4'-P-C4' energy: -13.641 flat angles P-C4'-P energy: -4.448 tors. eta vs tors. theta energy: -9.693 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: 9, replica: 4 ===================================== Write number: 108 Temperature: 1.300000 Total energy: -162.731527 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -162.731527 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -162.769325 (E_RNA) where: Base-Base interactions energy: -101.735 where: short stacking energy: -43.044 Base-Backbone interact. energy: -0.668 local terms energy: -60.367073 where: bonds (distance) C4'-P energy: -16.014 bonds (distance) P-C4' energy: -12.517 flat angles C4'-P-C4' energy: -10.387 flat angles P-C4'-P energy: -7.497 tors. eta vs tors. theta energy: -13.951 Dist. restrs. and SS energy: 0.038 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 108 Temperature: 1.350000 Total energy: -153.895223 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -153.895223 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -153.902266 (E_RNA) where: Base-Base interactions energy: -97.431 where: short stacking energy: -37.776 Base-Backbone interact. energy: -0.338 local terms energy: -56.133569 where: bonds (distance) C4'-P energy: -10.473 bonds (distance) P-C4' energy: -16.392 flat angles C4'-P-C4' energy: -12.960 flat angles P-C4'-P energy: -9.686 tors. eta vs tors. theta energy: -6.622 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: 7 ===================================== Write number: 109 Temperature: 0.900000 Total energy: -242.172932 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -242.172932 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -242.172932 (E_RNA) where: Base-Base interactions energy: -159.895 where: short stacking energy: -68.951 Base-Backbone interact. energy: -0.014 local terms energy: -82.264377 where: bonds (distance) C4'-P energy: -12.755 bonds (distance) P-C4' energy: -18.231 flat angles C4'-P-C4' energy: -17.118 flat angles P-C4'-P energy: -12.116 tors. eta vs tors. theta energy: -22.044 Dist. restrs. and SS energy: 0.000 (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: 109 Temperature: 0.950000 Total energy: -240.290120 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -240.290120 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -240.504900 (E_RNA) where: Base-Base interactions energy: -159.206 where: short stacking energy: -74.311 Base-Backbone interact. energy: -0.020 local terms energy: -81.278876 where: bonds (distance) C4'-P energy: -11.522 bonds (distance) P-C4' energy: -16.798 flat angles C4'-P-C4' energy: -18.163 flat angles P-C4'-P energy: -14.531 tors. eta vs tors. theta energy: -20.266 Dist. restrs. and SS energy: 0.215 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 109 Temperature: 1.000000 Total energy: -245.694848 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -245.694848 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -245.833571 (E_RNA) where: Base-Base interactions energy: -157.812 where: short stacking energy: -70.028 Base-Backbone interact. energy: -0.127 local terms energy: -87.894383 where: bonds (distance) C4'-P energy: -15.517 bonds (distance) P-C4' energy: -17.079 flat angles C4'-P-C4' energy: -18.097 flat angles P-C4'-P energy: -13.810 tors. eta vs tors. theta energy: -23.392 Dist. restrs. and SS energy: 0.139 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 109 Temperature: 1.050000 Total energy: -218.040351 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -218.040351 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -218.068077 (E_RNA) where: Base-Base interactions energy: -141.551 where: short stacking energy: -63.882 Base-Backbone interact. energy: -1.221 local terms energy: -75.295944 where: bonds (distance) C4'-P energy: -16.618 bonds (distance) P-C4' energy: -14.385 flat angles C4'-P-C4' energy: -13.487 flat angles P-C4'-P energy: -12.607 tors. eta vs tors. theta energy: -18.199 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: 3 ===================================== Write number: 109 Temperature: 1.100000 Total energy: -177.989575 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -177.989575 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -178.216179 (E_RNA) where: Base-Base interactions energy: -111.855 where: short stacking energy: -55.366 Base-Backbone interact. energy: -0.203 local terms energy: -66.158142 where: bonds (distance) C4'-P energy: -10.529 bonds (distance) P-C4' energy: -16.579 flat angles C4'-P-C4' energy: -15.289 flat angles P-C4'-P energy: -13.734 tors. eta vs tors. theta energy: -10.027 Dist. restrs. and SS energy: 0.227 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 109 Temperature: 1.150000 Total energy: -211.765843 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -211.765843 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -211.903172 (E_RNA) where: Base-Base interactions energy: -138.798 where: short stacking energy: -61.138 Base-Backbone interact. energy: -0.519 local terms energy: -72.586836 where: bonds (distance) C4'-P energy: -16.039 bonds (distance) P-C4' energy: -13.269 flat angles C4'-P-C4' energy: -18.017 flat angles P-C4'-P energy: -7.646 tors. eta vs tors. theta energy: -17.616 Dist. restrs. and SS energy: 0.137 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 109 Temperature: 1.200000 Total energy: -186.569869 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -186.569869 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -187.129121 (E_RNA) where: Base-Base interactions energy: -123.422 where: short stacking energy: -50.519 Base-Backbone interact. energy: -0.627 local terms energy: -63.079849 where: bonds (distance) C4'-P energy: -11.551 bonds (distance) P-C4' energy: -15.772 flat angles C4'-P-C4' energy: -14.176 flat angles P-C4'-P energy: -9.628 tors. eta vs tors. theta energy: -11.953 Dist. restrs. and SS energy: 0.559 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 109 Temperature: 1.250000 Total energy: -169.393125 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -169.393125 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -169.394548 (E_RNA) where: Base-Base interactions energy: -113.483 where: short stacking energy: -45.941 Base-Backbone interact. energy: -1.591 local terms energy: -54.320828 where: bonds (distance) C4'-P energy: -9.420 bonds (distance) P-C4' energy: -12.376 flat angles C4'-P-C4' energy: -14.423 flat angles P-C4'-P energy: -9.386 tors. eta vs tors. theta energy: -8.716 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: 6 ===================================== Write number: 109 Temperature: 1.300000 Total energy: -157.225212 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -157.225212 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -157.353151 (E_RNA) where: Base-Base interactions energy: -99.564 where: short stacking energy: -43.126 Base-Backbone interact. energy: -0.273 local terms energy: -57.516136 where: bonds (distance) C4'-P energy: -10.251 bonds (distance) P-C4' energy: -13.823 flat angles C4'-P-C4' energy: -14.767 flat angles P-C4'-P energy: -7.286 tors. eta vs tors. theta energy: -11.388 Dist. restrs. and SS energy: 0.128 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 109 Temperature: 1.350000 Total energy: -171.212986 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -171.212986 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -171.226150 (E_RNA) where: Base-Base interactions energy: -111.715 where: short stacking energy: -46.822 Base-Backbone interact. energy: -0.165 local terms energy: -59.345550 where: bonds (distance) C4'-P energy: -14.274 bonds (distance) P-C4' energy: -18.634 flat angles C4'-P-C4' energy: -9.137 flat angles P-C4'-P energy: -9.757 tors. eta vs tors. theta energy: -7.544 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: 8 ===================================== Write number: 110 Temperature: 0.900000 Total energy: -244.452584 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -244.452584 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -244.961287 (E_RNA) where: Base-Base interactions energy: -162.196 where: short stacking energy: -73.706 Base-Backbone interact. energy: -0.016 local terms energy: -82.749376 where: bonds (distance) C4'-P energy: -16.536 bonds (distance) P-C4' energy: -16.410 flat angles C4'-P-C4' energy: -17.543 flat angles P-C4'-P energy: -8.383 tors. eta vs tors. theta energy: -23.877 Dist. restrs. and SS energy: 0.509 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 110 Temperature: 0.950000 Total energy: -239.611367 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -239.611367 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -239.631701 (E_RNA) where: Base-Base interactions energy: -163.295 where: short stacking energy: -76.550 Base-Backbone interact. energy: -0.655 local terms energy: -75.682205 where: bonds (distance) C4'-P energy: -12.439 bonds (distance) P-C4' energy: -16.342 flat angles C4'-P-C4' energy: -16.753 flat angles P-C4'-P energy: -6.335 tors. eta vs tors. theta energy: -23.813 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: 5 ===================================== Write number: 110 Temperature: 1.000000 Total energy: -232.623418 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -232.623418 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -232.749297 (E_RNA) where: Base-Base interactions energy: -151.057 where: short stacking energy: -55.409 Base-Backbone interact. energy: -0.089 local terms energy: -81.603448 where: bonds (distance) C4'-P energy: -15.653 bonds (distance) P-C4' energy: -13.967 flat angles C4'-P-C4' energy: -17.159 flat angles P-C4'-P energy: -13.272 tors. eta vs tors. theta energy: -21.553 Dist. restrs. and SS energy: 0.126 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 110 Temperature: 1.050000 Total energy: -215.659477 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -215.659477 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -215.733801 (E_RNA) where: Base-Base interactions energy: -143.673 where: short stacking energy: -62.688 Base-Backbone interact. energy: 0.156 local terms energy: -72.216255 where: bonds (distance) C4'-P energy: -15.118 bonds (distance) P-C4' energy: -15.396 flat angles C4'-P-C4' energy: -15.755 flat angles P-C4'-P energy: -8.017 tors. eta vs tors. theta energy: -17.930 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: 1 ===================================== Write number: 110 Temperature: 1.100000 Total energy: -204.534806 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -204.534806 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -204.534806 (E_RNA) where: Base-Base interactions energy: -131.428 where: short stacking energy: -63.075 Base-Backbone interact. energy: -0.659 local terms energy: -72.448479 where: bonds (distance) C4'-P energy: -13.179 bonds (distance) P-C4' energy: -17.899 flat angles C4'-P-C4' energy: -14.960 flat angles P-C4'-P energy: -11.380 tors. eta vs tors. theta energy: -15.030 Dist. restrs. and SS energy: 0.000 (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: 110 Temperature: 1.150000 Total energy: -187.695714 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -187.695714 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -187.704361 (E_RNA) where: Base-Base interactions energy: -116.872 where: short stacking energy: -55.258 Base-Backbone interact. energy: -0.118 local terms energy: -70.714950 where: bonds (distance) C4'-P energy: -16.718 bonds (distance) P-C4' energy: -15.009 flat angles C4'-P-C4' energy: -13.197 flat angles P-C4'-P energy: -12.611 tors. eta vs tors. theta energy: -13.181 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: 7, replica: 4 ===================================== Write number: 110 Temperature: 1.200000 Total energy: -172.622802 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -172.622802 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -172.622802 (E_RNA) where: Base-Base interactions energy: -105.973 where: short stacking energy: -52.261 Base-Backbone interact. energy: -0.009 local terms energy: -66.640901 where: bonds (distance) C4'-P energy: -11.257 bonds (distance) P-C4' energy: -18.451 flat angles C4'-P-C4' energy: -14.211 flat angles P-C4'-P energy: -5.499 tors. eta vs tors. theta energy: -17.224 Dist. restrs. and SS energy: 0.000 (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: 110 Temperature: 1.250000 Total energy: -196.159363 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -196.159363 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -196.161153 (E_RNA) where: Base-Base interactions energy: -127.555 where: short stacking energy: -61.768 Base-Backbone interact. energy: -0.323 local terms energy: -68.282589 where: bonds (distance) C4'-P energy: -13.211 bonds (distance) P-C4' energy: -17.554 flat angles C4'-P-C4' energy: -16.555 flat angles P-C4'-P energy: -8.694 tors. eta vs tors. theta energy: -12.268 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: 9, replica: 6 ===================================== Write number: 110 Temperature: 1.300000 Total energy: -162.832670 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -162.832670 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -162.976660 (E_RNA) where: Base-Base interactions energy: -98.627 where: short stacking energy: -42.840 Base-Backbone interact. energy: -0.165 local terms energy: -64.184793 where: bonds (distance) C4'-P energy: -12.467 bonds (distance) P-C4' energy: -14.714 flat angles C4'-P-C4' energy: -17.283 flat angles P-C4'-P energy: -8.787 tors. eta vs tors. theta energy: -10.934 Dist. restrs. and SS energy: 0.144 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 110 Temperature: 1.350000 Total energy: -169.482987 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -169.482987 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -169.550285 (E_RNA) where: Base-Base interactions energy: -107.740 where: short stacking energy: -50.757 Base-Backbone interact. energy: 0.204 local terms energy: -62.013549 where: bonds (distance) C4'-P energy: -11.454 bonds (distance) P-C4' energy: -16.616 flat angles C4'-P-C4' energy: -10.467 flat angles P-C4'-P energy: -8.135 tors. eta vs tors. theta energy: -15.341 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: 1, replica: 8 ===================================== Write number: 111 Temperature: 0.900000 Total energy: -241.047939 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -241.047939 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -241.505365 (E_RNA) where: Base-Base interactions energy: -161.784 where: short stacking energy: -72.003 Base-Backbone interact. energy: -0.604 local terms energy: -79.116933 where: bonds (distance) C4'-P energy: -13.752 bonds (distance) P-C4' energy: -14.187 flat angles C4'-P-C4' energy: -18.491 flat angles P-C4'-P energy: -13.244 tors. eta vs tors. theta energy: -19.443 Dist. restrs. and SS energy: 0.457 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 111 Temperature: 0.950000 Total energy: -238.673693 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -238.673693 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -239.167422 (E_RNA) where: Base-Base interactions energy: -160.665 where: short stacking energy: -69.050 Base-Backbone interact. energy: 0.155 local terms energy: -78.657835 where: bonds (distance) C4'-P energy: -12.968 bonds (distance) P-C4' energy: -12.888 flat angles C4'-P-C4' energy: -18.031 flat angles P-C4'-P energy: -12.722 tors. eta vs tors. theta energy: -22.048 Dist. restrs. and SS energy: 0.494 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 111 Temperature: 1.000000 Total energy: -235.961566 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -235.961566 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -236.256626 (E_RNA) where: Base-Base interactions energy: -161.874 where: short stacking energy: -69.068 Base-Backbone interact. energy: -0.858 local terms energy: -73.524741 where: bonds (distance) C4'-P energy: -17.413 bonds (distance) P-C4' energy: -13.529 flat angles C4'-P-C4' energy: -15.938 flat angles P-C4'-P energy: -5.983 tors. eta vs tors. theta energy: -20.662 Dist. restrs. and SS energy: 0.295 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 111 Temperature: 1.050000 Total energy: -220.639569 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -220.639569 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -220.639569 (E_RNA) where: Base-Base interactions energy: -147.865 where: short stacking energy: -69.146 Base-Backbone interact. energy: -0.081 local terms energy: -72.693322 where: bonds (distance) C4'-P energy: -14.764 bonds (distance) P-C4' energy: -15.371 flat angles C4'-P-C4' energy: -12.478 flat angles P-C4'-P energy: -13.598 tors. eta vs tors. theta energy: -16.482 Dist. restrs. and SS energy: -0.000 (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: 111 Temperature: 1.100000 Total energy: -205.779936 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -205.779936 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -205.894541 (E_RNA) where: Base-Base interactions energy: -134.402 where: short stacking energy: -53.850 Base-Backbone interact. energy: -0.176 local terms energy: -71.316029 where: bonds (distance) C4'-P energy: -16.098 bonds (distance) P-C4' energy: -10.895 flat angles C4'-P-C4' energy: -17.551 flat angles P-C4'-P energy: -12.869 tors. eta vs tors. theta energy: -13.903 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: 4 ===================================== Write number: 111 Temperature: 1.150000 Total energy: -199.733342 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -199.733342 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -199.733342 (E_RNA) where: Base-Base interactions energy: -128.099 where: short stacking energy: -67.072 Base-Backbone interact. energy: -0.868 local terms energy: -70.766066 where: bonds (distance) C4'-P energy: -13.458 bonds (distance) P-C4' energy: -14.837 flat angles C4'-P-C4' energy: -18.389 flat angles P-C4'-P energy: -9.728 tors. eta vs tors. theta energy: -14.354 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: 7, replica: 3 ===================================== Write number: 111 Temperature: 1.200000 Total energy: -200.279420 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -200.279420 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -200.439940 (E_RNA) where: Base-Base interactions energy: -126.491 where: short stacking energy: -56.625 Base-Backbone interact. energy: -0.008 local terms energy: -73.940620 where: bonds (distance) C4'-P energy: -15.989 bonds (distance) P-C4' energy: -17.601 flat angles C4'-P-C4' energy: -14.913 flat angles P-C4'-P energy: -10.574 tors. eta vs tors. theta energy: -14.864 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: 9 ===================================== Write number: 111 Temperature: 1.250000 Total energy: -199.113200 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -199.113200 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -199.138301 (E_RNA) where: Base-Base interactions energy: -126.853 where: short stacking energy: -50.132 Base-Backbone interact. energy: -0.545 local terms energy: -71.740610 where: bonds (distance) C4'-P energy: -14.979 bonds (distance) P-C4' energy: -14.546 flat angles C4'-P-C4' energy: -13.500 flat angles P-C4'-P energy: -14.389 tors. eta vs tors. theta energy: -14.327 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: 111 Temperature: 1.300000 Total energy: -147.575630 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -147.575630 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -147.610375 (E_RNA) where: Base-Base interactions energy: -90.519 where: short stacking energy: -44.683 Base-Backbone interact. energy: -0.088 local terms energy: -57.003302 where: bonds (distance) C4'-P energy: -10.726 bonds (distance) P-C4' energy: -14.769 flat angles C4'-P-C4' energy: -16.159 flat angles P-C4'-P energy: -12.052 tors. eta vs tors. theta energy: -3.298 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: 10 ===================================== Write number: 111 Temperature: 1.350000 Total energy: -156.662064 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -156.662064 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -156.686345 (E_RNA) where: Base-Base interactions energy: -98.467 where: short stacking energy: -43.578 Base-Backbone interact. energy: -0.078 local terms energy: -58.141633 where: bonds (distance) C4'-P energy: -9.895 bonds (distance) P-C4' energy: -13.865 flat angles C4'-P-C4' energy: -14.087 flat angles P-C4'-P energy: -10.258 tors. eta vs tors. theta energy: -10.037 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: 8 ===================================== Write number: 112 Temperature: 0.900000 Total energy: -241.107075 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -241.107075 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -241.572702 (E_RNA) where: Base-Base interactions energy: -160.401 where: short stacking energy: -71.817 Base-Backbone interact. energy: -0.030 local terms energy: -81.141833 where: bonds (distance) C4'-P energy: -11.291 bonds (distance) P-C4' energy: -18.334 flat angles C4'-P-C4' energy: -15.682 flat angles P-C4'-P energy: -12.893 tors. eta vs tors. theta energy: -22.941 Dist. restrs. and SS energy: 0.466 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 112 Temperature: 0.950000 Total energy: -235.434192 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -235.434192 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -235.434192 (E_RNA) where: Base-Base interactions energy: -152.944 where: short stacking energy: -66.962 Base-Backbone interact. energy: -0.692 local terms energy: -81.797255 where: bonds (distance) C4'-P energy: -15.182 bonds (distance) P-C4' energy: -17.970 flat angles C4'-P-C4' energy: -18.052 flat angles P-C4'-P energy: -10.198 tors. eta vs tors. theta energy: -20.395 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 112 Temperature: 1.000000 Total energy: -221.098944 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -221.098944 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -221.347725 (E_RNA) where: Base-Base interactions energy: -146.729 where: short stacking energy: -64.006 Base-Backbone interact. energy: -0.392 local terms energy: -74.226620 where: bonds (distance) C4'-P energy: -14.498 bonds (distance) P-C4' energy: -13.063 flat angles C4'-P-C4' energy: -17.830 flat angles P-C4'-P energy: -9.231 tors. eta vs tors. theta energy: -19.604 Dist. restrs. and SS energy: 0.249 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 112 Temperature: 1.050000 Total energy: -217.158130 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -217.158130 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -217.301636 (E_RNA) where: Base-Base interactions energy: -137.063 where: short stacking energy: -66.424 Base-Backbone interact. energy: -0.635 local terms energy: -79.603492 where: bonds (distance) C4'-P energy: -11.903 bonds (distance) P-C4' energy: -17.741 flat angles C4'-P-C4' energy: -17.349 flat angles P-C4'-P energy: -12.585 tors. eta vs tors. theta energy: -20.025 Dist. restrs. and SS energy: 0.144 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 112 Temperature: 1.100000 Total energy: -199.992881 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -199.992881 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -199.992881 (E_RNA) where: Base-Base interactions energy: -127.696 where: short stacking energy: -62.742 Base-Backbone interact. energy: -0.113 local terms energy: -72.184452 where: bonds (distance) C4'-P energy: -16.115 bonds (distance) P-C4' energy: -15.539 flat angles C4'-P-C4' energy: -16.629 flat angles P-C4'-P energy: -10.966 tors. eta vs tors. theta energy: -12.935 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 112 Temperature: 1.150000 Total energy: -201.257015 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -201.257015 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -201.300522 (E_RNA) where: Base-Base interactions energy: -135.319 where: short stacking energy: -61.149 Base-Backbone interact. energy: -1.251 local terms energy: -64.730422 where: bonds (distance) C4'-P energy: -9.875 bonds (distance) P-C4' energy: -16.312 flat angles C4'-P-C4' energy: -12.156 flat angles P-C4'-P energy: -9.942 tors. eta vs tors. theta energy: -16.446 Dist. restrs. and SS energy: 0.044 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 112 Temperature: 1.200000 Total energy: -201.458963 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -201.458963 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -201.458963 (E_RNA) where: Base-Base interactions energy: -139.112 where: short stacking energy: -58.655 Base-Backbone interact. energy: -0.592 local terms energy: -61.754929 where: bonds (distance) C4'-P energy: -10.979 bonds (distance) P-C4' energy: -17.510 flat angles C4'-P-C4' energy: -11.550 flat angles P-C4'-P energy: -6.046 tors. eta vs tors. theta energy: -15.670 Dist. restrs. and SS energy: 0.000 (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: 112 Temperature: 1.250000 Total energy: -179.641639 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -179.641639 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -179.757914 (E_RNA) where: Base-Base interactions energy: -116.756 where: short stacking energy: -62.259 Base-Backbone interact. energy: -0.274 local terms energy: -62.728497 where: bonds (distance) C4'-P energy: -13.257 bonds (distance) P-C4' energy: -15.690 flat angles C4'-P-C4' energy: -13.511 flat angles P-C4'-P energy: -7.371 tors. eta vs tors. theta energy: -12.900 Dist. restrs. and SS energy: 0.116 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 112 Temperature: 1.300000 Total energy: -162.331590 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -162.331590 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -162.602110 (E_RNA) where: Base-Base interactions energy: -113.408 where: short stacking energy: -51.475 Base-Backbone interact. energy: -0.351 local terms energy: -48.843836 where: bonds (distance) C4'-P energy: -13.364 bonds (distance) P-C4' energy: -12.389 flat angles C4'-P-C4' energy: -6.927 flat angles P-C4'-P energy: -7.767 tors. eta vs tors. theta energy: -8.396 Dist. restrs. and SS energy: 0.271 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 112 Temperature: 1.350000 Total energy: -161.042159 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -161.042159 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -161.157730 (E_RNA) where: Base-Base interactions energy: -101.053 where: short stacking energy: -55.164 Base-Backbone interact. energy: 0.628 local terms energy: -60.733262 where: bonds (distance) C4'-P energy: -10.221 bonds (distance) P-C4' energy: -14.120 flat angles C4'-P-C4' energy: -8.901 flat angles P-C4'-P energy: -14.344 tors. eta vs tors. theta energy: -13.147 Dist. restrs. and SS energy: 0.116 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 113 Temperature: 0.900000 Total energy: -236.699494 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -236.699494 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -237.129156 (E_RNA) where: Base-Base interactions energy: -162.013 where: short stacking energy: -75.847 Base-Backbone interact. energy: -0.364 local terms energy: -74.752022 where: bonds (distance) C4'-P energy: -11.518 bonds (distance) P-C4' energy: -15.236 flat angles C4'-P-C4' energy: -16.476 flat angles P-C4'-P energy: -11.781 tors. eta vs tors. theta energy: -19.740 Dist. restrs. and SS energy: 0.430 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 113 Temperature: 0.950000 Total energy: -235.279168 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -235.279168 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -235.716224 (E_RNA) where: Base-Base interactions energy: -156.452 where: short stacking energy: -68.105 Base-Backbone interact. energy: -0.015 local terms energy: -79.249724 where: bonds (distance) C4'-P energy: -16.949 bonds (distance) P-C4' energy: -17.181 flat angles C4'-P-C4' energy: -13.890 flat angles P-C4'-P energy: -12.544 tors. eta vs tors. theta energy: -18.686 Dist. restrs. and SS energy: 0.437 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 113 Temperature: 1.000000 Total energy: -225.530867 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -225.530867 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -225.590218 (E_RNA) where: Base-Base interactions energy: -147.928 where: short stacking energy: -79.599 Base-Backbone interact. energy: -0.153 local terms energy: -77.509245 where: bonds (distance) C4'-P energy: -14.010 bonds (distance) P-C4' energy: -18.003 flat angles C4'-P-C4' energy: -14.076 flat angles P-C4'-P energy: -8.223 tors. eta vs tors. theta energy: -23.198 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: 4, replica: 2 ===================================== Write number: 113 Temperature: 1.050000 Total energy: -213.877657 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -213.877657 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -214.230432 (E_RNA) where: Base-Base interactions energy: -139.275 where: short stacking energy: -66.423 Base-Backbone interact. energy: -0.170 local terms energy: -74.785829 where: bonds (distance) C4'-P energy: -14.523 bonds (distance) P-C4' energy: -16.794 flat angles C4'-P-C4' energy: -17.264 flat angles P-C4'-P energy: -7.895 tors. eta vs tors. theta energy: -18.310 Dist. restrs. and SS energy: 0.353 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 113 Temperature: 1.100000 Total energy: -194.357254 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -194.357254 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -194.357254 (E_RNA) where: Base-Base interactions energy: -122.848 where: short stacking energy: -55.896 Base-Backbone interact. energy: -0.448 local terms energy: -71.060885 where: bonds (distance) C4'-P energy: -16.975 bonds (distance) P-C4' energy: -15.294 flat angles C4'-P-C4' energy: -16.379 flat angles P-C4'-P energy: -9.612 tors. eta vs tors. theta energy: -12.801 Dist. restrs. and SS energy: 0.000 (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: 113 Temperature: 1.150000 Total energy: -199.894071 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -199.894071 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -200.157236 (E_RNA) where: Base-Base interactions energy: -134.153 where: short stacking energy: -61.632 Base-Backbone interact. energy: -0.078 local terms energy: -65.926613 where: bonds (distance) C4'-P energy: -15.823 bonds (distance) P-C4' energy: -16.377 flat angles C4'-P-C4' energy: -13.632 flat angles P-C4'-P energy: -6.841 tors. eta vs tors. theta energy: -13.253 Dist. restrs. and SS energy: 0.263 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 113 Temperature: 1.200000 Total energy: -191.317040 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -191.317040 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -191.391234 (E_RNA) where: Base-Base interactions energy: -123.080 where: short stacking energy: -48.263 Base-Backbone interact. energy: -1.312 local terms energy: -66.999754 where: bonds (distance) C4'-P energy: -18.904 bonds (distance) P-C4' energy: -14.031 flat angles C4'-P-C4' energy: -17.034 flat angles P-C4'-P energy: -4.351 tors. eta vs tors. theta energy: -12.680 Dist. restrs. and SS energy: 0.074 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 113 Temperature: 1.250000 Total energy: -170.988674 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -170.988674 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -171.247691 (E_RNA) where: Base-Base interactions energy: -106.808 where: short stacking energy: -45.719 Base-Backbone interact. energy: -0.754 local terms energy: -63.686444 where: bonds (distance) C4'-P energy: -14.230 bonds (distance) P-C4' energy: -12.529 flat angles C4'-P-C4' energy: -12.564 flat angles P-C4'-P energy: -11.464 tors. eta vs tors. theta energy: -12.899 Dist. restrs. and SS energy: 0.259 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 113 Temperature: 1.300000 Total energy: -166.073829 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -166.073829 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -166.080194 (E_RNA) where: Base-Base interactions energy: -104.770 where: short stacking energy: -47.914 Base-Backbone interact. energy: -0.117 local terms energy: -61.193121 where: bonds (distance) C4'-P energy: -12.321 bonds (distance) P-C4' energy: -15.589 flat angles C4'-P-C4' energy: -14.129 flat angles P-C4'-P energy: -10.026 tors. eta vs tors. theta energy: -9.128 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: 10 ===================================== Write number: 113 Temperature: 1.350000 Total energy: -146.389199 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -146.389199 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -146.474494 (E_RNA) where: Base-Base interactions energy: -92.353 where: short stacking energy: -43.822 Base-Backbone interact. energy: -0.766 local terms energy: -53.355064 where: bonds (distance) C4'-P energy: -12.934 bonds (distance) P-C4' energy: -10.923 flat angles C4'-P-C4' energy: -15.975 flat angles P-C4'-P energy: -5.853 tors. eta vs tors. theta energy: -7.670 Dist. restrs. and SS energy: 0.085 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 114 Temperature: 0.900000 Total energy: -242.294041 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -242.294041 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -242.563551 (E_RNA) where: Base-Base interactions energy: -159.252 where: short stacking energy: -69.524 Base-Backbone interact. energy: -0.444 local terms energy: -82.867676 where: bonds (distance) C4'-P energy: -16.106 bonds (distance) P-C4' energy: -16.297 flat angles C4'-P-C4' energy: -15.660 flat angles P-C4'-P energy: -12.597 tors. eta vs tors. theta energy: -22.208 Dist. restrs. and SS energy: 0.270 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 114 Temperature: 0.950000 Total energy: -239.521483 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -239.521483 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -239.746932 (E_RNA) where: Base-Base interactions energy: -163.352 where: short stacking energy: -72.371 Base-Backbone interact. energy: -0.487 local terms energy: -75.907803 where: bonds (distance) C4'-P energy: -15.091 bonds (distance) P-C4' energy: -9.009 flat angles C4'-P-C4' energy: -15.800 flat angles P-C4'-P energy: -11.507 tors. eta vs tors. theta energy: -24.501 Dist. restrs. and SS energy: 0.225 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 114 Temperature: 1.000000 Total energy: -237.187220 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -237.187220 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -237.393749 (E_RNA) where: Base-Base interactions energy: -156.566 where: short stacking energy: -68.823 Base-Backbone interact. energy: -0.010 local terms energy: -80.817161 where: bonds (distance) C4'-P energy: -13.265 bonds (distance) P-C4' energy: -16.901 flat angles C4'-P-C4' energy: -19.075 flat angles P-C4'-P energy: -11.047 tors. eta vs tors. theta energy: -20.530 Dist. restrs. and SS energy: 0.207 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 114 Temperature: 1.050000 Total energy: -213.598130 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -213.598130 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -213.827390 (E_RNA) where: Base-Base interactions energy: -137.080 where: short stacking energy: -64.201 Base-Backbone interact. energy: 0.960 local terms energy: -77.706873 where: bonds (distance) C4'-P energy: -17.447 bonds (distance) P-C4' energy: -16.876 flat angles C4'-P-C4' energy: -15.638 flat angles P-C4'-P energy: -10.991 tors. eta vs tors. theta energy: -16.755 Dist. restrs. and SS energy: 0.229 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 114 Temperature: 1.100000 Total energy: -213.673604 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -213.673604 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -213.708969 (E_RNA) where: Base-Base interactions energy: -126.126 where: short stacking energy: -64.482 Base-Backbone interact. energy: -0.013 local terms energy: -87.569277 where: bonds (distance) C4'-P energy: -17.396 bonds (distance) P-C4' energy: -18.662 flat angles C4'-P-C4' energy: -18.706 flat angles P-C4'-P energy: -13.335 tors. eta vs tors. theta energy: -19.470 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: 4 ===================================== Write number: 114 Temperature: 1.150000 Total energy: -193.251607 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -193.251607 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -193.264996 (E_RNA) where: Base-Base interactions energy: -125.462 where: short stacking energy: -59.931 Base-Backbone interact. energy: 0.573 local terms energy: -68.376312 where: bonds (distance) C4'-P energy: -13.529 bonds (distance) P-C4' energy: -12.462 flat angles C4'-P-C4' energy: -14.961 flat angles P-C4'-P energy: -9.354 tors. eta vs tors. theta energy: -18.072 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: 1 ===================================== Write number: 114 Temperature: 1.200000 Total energy: -195.604016 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -195.604016 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -195.670485 (E_RNA) where: Base-Base interactions energy: -137.081 where: short stacking energy: -64.571 Base-Backbone interact. energy: -0.003 local terms energy: -58.586710 where: bonds (distance) C4'-P energy: -13.745 bonds (distance) P-C4' energy: -9.843 flat angles C4'-P-C4' energy: -10.230 flat angles P-C4'-P energy: -7.718 tors. eta vs tors. theta energy: -17.051 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: 6 ===================================== Write number: 114 Temperature: 1.250000 Total energy: -180.410795 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -180.410795 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -180.436180 (E_RNA) where: Base-Base interactions energy: -110.746 where: short stacking energy: -58.773 Base-Backbone interact. energy: -0.021 local terms energy: -69.669384 where: bonds (distance) C4'-P energy: -14.503 bonds (distance) P-C4' energy: -13.736 flat angles C4'-P-C4' energy: -16.961 flat angles P-C4'-P energy: -10.933 tors. eta vs tors. theta energy: -13.535 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: 3 ===================================== Write number: 114 Temperature: 1.300000 Total energy: -150.560922 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -150.560922 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -150.620855 (E_RNA) where: Base-Base interactions energy: -95.307 where: short stacking energy: -36.682 Base-Backbone interact. energy: -0.560 local terms energy: -54.753972 where: bonds (distance) C4'-P energy: -16.337 bonds (distance) P-C4' energy: -16.289 flat angles C4'-P-C4' energy: -7.038 flat angles P-C4'-P energy: -8.616 tors. eta vs tors. theta energy: -6.475 Dist. restrs. and SS energy: 0.060 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 114 Temperature: 1.350000 Total energy: -177.578533 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -177.578533 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -177.586138 (E_RNA) where: Base-Base interactions energy: -109.139 where: short stacking energy: -54.860 Base-Backbone interact. energy: -0.101 local terms energy: -68.345941 where: bonds (distance) C4'-P energy: -11.931 bonds (distance) P-C4' energy: -15.977 flat angles C4'-P-C4' energy: -13.504 flat angles P-C4'-P energy: -12.292 tors. eta vs tors. theta energy: -14.642 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: 5 ===================================== Write number: 115 Temperature: 0.900000 Total energy: -244.109109 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -244.109109 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -244.195146 (E_RNA) where: Base-Base interactions energy: -157.935 where: short stacking energy: -73.662 Base-Backbone interact. energy: -0.321 local terms energy: -85.939287 where: bonds (distance) C4'-P energy: -12.089 bonds (distance) P-C4' energy: -17.058 flat angles C4'-P-C4' energy: -18.858 flat angles P-C4'-P energy: -13.622 tors. eta vs tors. theta energy: -24.312 Dist. restrs. and SS energy: 0.086 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 115 Temperature: 0.950000 Total energy: -236.922187 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -236.922187 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -237.022852 (E_RNA) where: Base-Base interactions energy: -155.512 where: short stacking energy: -78.089 Base-Backbone interact. energy: -0.454 local terms energy: -81.057008 where: bonds (distance) C4'-P energy: -15.799 bonds (distance) P-C4' energy: -14.783 flat angles C4'-P-C4' energy: -16.122 flat angles P-C4'-P energy: -10.987 tors. eta vs tors. theta energy: -23.367 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: 3, replica: 8 ===================================== Write number: 115 Temperature: 1.000000 Total energy: -241.897350 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -241.897350 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -242.245848 (E_RNA) where: Base-Base interactions energy: -162.544 where: short stacking energy: -74.172 Base-Backbone interact. energy: -0.121 local terms energy: -79.580289 where: bonds (distance) C4'-P energy: -12.004 bonds (distance) P-C4' energy: -15.986 flat angles C4'-P-C4' energy: -17.212 flat angles P-C4'-P energy: -11.427 tors. eta vs tors. theta energy: -22.952 Dist. restrs. and SS energy: 0.348 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 115 Temperature: 1.050000 Total energy: -201.827435 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -201.827435 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -202.089373 (E_RNA) where: Base-Base interactions energy: -132.250 where: short stacking energy: -58.201 Base-Backbone interact. energy: -2.162 local terms energy: -67.677165 where: bonds (distance) C4'-P energy: -15.004 bonds (distance) P-C4' energy: -12.995 flat angles C4'-P-C4' energy: -13.805 flat angles P-C4'-P energy: -10.553 tors. eta vs tors. theta energy: -15.320 Dist. restrs. and SS energy: 0.262 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 115 Temperature: 1.100000 Total energy: -200.216126 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -200.216126 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -200.313705 (E_RNA) where: Base-Base interactions energy: -128.091 where: short stacking energy: -69.297 Base-Backbone interact. energy: -0.445 local terms energy: -71.777507 where: bonds (distance) C4'-P energy: -13.078 bonds (distance) P-C4' energy: -17.082 flat angles C4'-P-C4' energy: -11.822 flat angles P-C4'-P energy: -13.111 tors. eta vs tors. theta energy: -16.683 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: 4 ===================================== Write number: 115 Temperature: 1.150000 Total energy: -203.275616 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -203.275616 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -203.279197 (E_RNA) where: Base-Base interactions energy: -124.584 where: short stacking energy: -62.312 Base-Backbone interact. energy: -0.806 local terms energy: -77.888906 where: bonds (distance) C4'-P energy: -15.582 bonds (distance) P-C4' energy: -14.663 flat angles C4'-P-C4' energy: -17.238 flat angles P-C4'-P energy: -13.296 tors. eta vs tors. theta energy: -17.110 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: 1 ===================================== Write number: 115 Temperature: 1.200000 Total energy: -174.422283 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -174.422283 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -174.475072 (E_RNA) where: Base-Base interactions energy: -108.031 where: short stacking energy: -47.376 Base-Backbone interact. energy: -0.096 local terms energy: -66.348256 where: bonds (distance) C4'-P energy: -15.874 bonds (distance) P-C4' energy: -15.817 flat angles C4'-P-C4' energy: -16.513 flat angles P-C4'-P energy: -10.884 tors. eta vs tors. theta energy: -7.260 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: 8, replica: 3 ===================================== Write number: 115 Temperature: 1.250000 Total energy: -160.955303 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -160.955303 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -160.999657 (E_RNA) where: Base-Base interactions energy: -104.073 where: short stacking energy: -37.184 Base-Backbone interact. energy: -0.623 local terms energy: -56.302870 where: bonds (distance) C4'-P energy: -17.264 bonds (distance) P-C4' energy: -4.265 flat angles C4'-P-C4' energy: -15.252 flat angles P-C4'-P energy: -9.772 tors. eta vs tors. theta energy: -9.750 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: 6 ===================================== Write number: 115 Temperature: 1.300000 Total energy: -158.370144 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -158.370144 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -158.465236 (E_RNA) where: Base-Base interactions energy: -104.899 where: short stacking energy: -42.312 Base-Backbone interact. energy: -0.134 local terms energy: -53.432566 where: bonds (distance) C4'-P energy: -16.164 bonds (distance) P-C4' energy: -16.051 flat angles C4'-P-C4' energy: -11.597 flat angles P-C4'-P energy: -5.318 tors. eta vs tors. theta energy: -4.302 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: 10, replica: 10 ===================================== Write number: 115 Temperature: 1.350000 Total energy: -163.701399 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -163.701399 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -163.706357 (E_RNA) where: Base-Base interactions energy: -98.544 where: short stacking energy: -46.615 Base-Backbone interact. energy: -0.085 local terms energy: -65.077129 where: bonds (distance) C4'-P energy: -14.954 bonds (distance) P-C4' energy: -13.852 flat angles C4'-P-C4' energy: -13.988 flat angles P-C4'-P energy: -6.460 tors. eta vs tors. theta energy: -15.823 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: 1, replica: 5 ===================================== Write number: 116 Temperature: 0.900000 Total energy: -246.916124 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -246.916124 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -246.975173 (E_RNA) where: Base-Base interactions energy: -162.568 where: short stacking energy: -68.640 Base-Backbone interact. energy: -0.192 local terms energy: -84.215598 where: bonds (distance) C4'-P energy: -18.059 bonds (distance) P-C4' energy: -16.632 flat angles C4'-P-C4' energy: -15.707 flat angles P-C4'-P energy: -12.102 tors. eta vs tors. theta energy: -21.716 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: 2, replica: 2 ===================================== Write number: 116 Temperature: 0.950000 Total energy: -237.637968 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -237.637968 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -237.813530 (E_RNA) where: Base-Base interactions energy: -156.856 where: short stacking energy: -71.331 Base-Backbone interact. energy: -0.027 local terms energy: -80.929865 where: bonds (distance) C4'-P energy: -14.730 bonds (distance) P-C4' energy: -15.963 flat angles C4'-P-C4' energy: -16.352 flat angles P-C4'-P energy: -12.501 tors. eta vs tors. theta energy: -21.384 Dist. restrs. and SS energy: 0.176 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 116 Temperature: 1.000000 Total energy: -234.494028 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -234.494028 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -234.903967 (E_RNA) where: Base-Base interactions energy: -154.787 where: short stacking energy: -70.127 Base-Backbone interact. energy: -0.151 local terms energy: -79.966166 where: bonds (distance) C4'-P energy: -12.870 bonds (distance) P-C4' energy: -15.166 flat angles C4'-P-C4' energy: -17.864 flat angles P-C4'-P energy: -13.254 tors. eta vs tors. theta energy: -20.811 Dist. restrs. and SS energy: 0.410 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 116 Temperature: 1.050000 Total energy: -220.093767 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -220.093767 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -220.176546 (E_RNA) where: Base-Base interactions energy: -148.240 where: short stacking energy: -67.651 Base-Backbone interact. energy: -0.011 local terms energy: -71.925740 where: bonds (distance) C4'-P energy: -15.596 bonds (distance) P-C4' energy: -12.042 flat angles C4'-P-C4' energy: -14.571 flat angles P-C4'-P energy: -11.270 tors. eta vs tors. theta energy: -18.448 Dist. restrs. and SS energy: 0.083 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 116 Temperature: 1.100000 Total energy: -210.914763 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -210.914763 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -211.145198 (E_RNA) where: Base-Base interactions energy: -142.233 where: short stacking energy: -67.121 Base-Backbone interact. energy: -0.000 local terms energy: -68.912045 where: bonds (distance) C4'-P energy: -14.358 bonds (distance) P-C4' energy: -11.886 flat angles C4'-P-C4' energy: -12.763 flat angles P-C4'-P energy: -10.478 tors. eta vs tors. theta energy: -19.426 Dist. restrs. and SS energy: 0.230 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 116 Temperature: 1.150000 Total energy: -199.019721 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -199.019721 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -199.589115 (E_RNA) where: Base-Base interactions energy: -122.570 where: short stacking energy: -60.744 Base-Backbone interact. energy: -0.619 local terms energy: -76.400857 where: bonds (distance) C4'-P energy: -13.972 bonds (distance) P-C4' energy: -18.429 flat angles C4'-P-C4' energy: -16.510 flat angles P-C4'-P energy: -10.702 tors. eta vs tors. theta energy: -16.788 Dist. restrs. and SS energy: 0.569 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 116 Temperature: 1.200000 Total energy: -217.730985 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -217.730985 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -218.245470 (E_RNA) where: Base-Base interactions energy: -143.620 where: short stacking energy: -66.595 Base-Backbone interact. energy: -0.012 local terms energy: -74.613541 where: bonds (distance) C4'-P energy: -11.518 bonds (distance) P-C4' energy: -16.533 flat angles C4'-P-C4' energy: -17.535 flat angles P-C4'-P energy: -10.715 tors. eta vs tors. theta energy: -18.313 Dist. restrs. and SS energy: 0.514 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 116 Temperature: 1.250000 Total energy: -181.590412 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -181.590412 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -181.653886 (E_RNA) where: Base-Base interactions energy: -120.319 where: short stacking energy: -61.585 Base-Backbone interact. energy: -0.002 local terms energy: -61.333362 where: bonds (distance) C4'-P energy: -9.759 bonds (distance) P-C4' energy: -14.029 flat angles C4'-P-C4' energy: -12.947 flat angles P-C4'-P energy: -8.572 tors. eta vs tors. theta energy: -16.026 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: 9, replica: 10 ===================================== Write number: 116 Temperature: 1.300000 Total energy: -177.276657 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -177.276657 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -177.278580 (E_RNA) where: Base-Base interactions energy: -113.806 where: short stacking energy: -54.657 Base-Backbone interact. energy: -0.046 local terms energy: -63.426483 where: bonds (distance) C4'-P energy: -12.583 bonds (distance) P-C4' energy: -12.304 flat angles C4'-P-C4' energy: -12.257 flat angles P-C4'-P energy: -11.530 tors. eta vs tors. theta energy: -14.752 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: 6 ===================================== Write number: 116 Temperature: 1.350000 Total energy: -151.105281 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -151.105281 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -151.176038 (E_RNA) where: Base-Base interactions energy: -85.632 where: short stacking energy: -41.075 Base-Backbone interact. energy: -1.175 local terms energy: -64.369539 where: bonds (distance) C4'-P energy: -12.925 bonds (distance) P-C4' energy: -13.261 flat angles C4'-P-C4' energy: -17.334 flat angles P-C4'-P energy: -9.223 tors. eta vs tors. theta energy: -11.627 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: 1, replica: 5 ===================================== Write number: 117 Temperature: 0.900000 Total energy: -243.035525 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -243.035525 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -243.129617 (E_RNA) where: Base-Base interactions energy: -156.006 where: short stacking energy: -74.330 Base-Backbone interact. energy: -0.177 local terms energy: -86.946519 where: bonds (distance) C4'-P energy: -15.455 bonds (distance) P-C4' energy: -16.619 flat angles C4'-P-C4' energy: -19.596 flat angles P-C4'-P energy: -9.501 tors. eta vs tors. theta energy: -25.776 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: 117 Temperature: 0.950000 Total energy: -239.418957 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -239.418957 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -239.955772 (E_RNA) where: Base-Base interactions energy: -159.052 where: short stacking energy: -67.747 Base-Backbone interact. energy: -0.156 local terms energy: -80.747155 where: bonds (distance) C4'-P energy: -16.964 bonds (distance) P-C4' energy: -16.828 flat angles C4'-P-C4' energy: -16.943 flat angles P-C4'-P energy: -11.514 tors. eta vs tors. theta energy: -18.499 Dist. restrs. and SS energy: 0.537 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 117 Temperature: 1.000000 Total energy: -223.756453 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -223.756453 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -224.180870 (E_RNA) where: Base-Base interactions energy: -157.783 where: short stacking energy: -68.334 Base-Backbone interact. energy: -0.018 local terms energy: -66.379218 where: bonds (distance) C4'-P energy: -6.636 bonds (distance) P-C4' energy: -15.209 flat angles C4'-P-C4' energy: -15.298 flat angles P-C4'-P energy: -11.292 tors. eta vs tors. theta energy: -17.943 Dist. restrs. and SS energy: 0.424 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 117 Temperature: 1.050000 Total energy: -219.155471 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -219.155471 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -219.168114 (E_RNA) where: Base-Base interactions energy: -134.887 where: short stacking energy: -73.515 Base-Backbone interact. energy: -0.394 local terms energy: -83.886920 where: bonds (distance) C4'-P energy: -16.326 bonds (distance) P-C4' energy: -16.816 flat angles C4'-P-C4' energy: -17.629 flat angles P-C4'-P energy: -11.023 tors. eta vs tors. theta energy: -22.093 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: 5, replica: 7 ===================================== Write number: 117 Temperature: 1.100000 Total energy: -212.391904 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -212.391904 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -212.581778 (E_RNA) where: Base-Base interactions energy: -137.538 where: short stacking energy: -61.525 Base-Backbone interact. energy: -0.011 local terms energy: -75.033028 where: bonds (distance) C4'-P energy: -11.462 bonds (distance) P-C4' energy: -13.917 flat angles C4'-P-C4' energy: -15.139 flat angles P-C4'-P energy: -12.495 tors. eta vs tors. theta energy: -22.019 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: 6, replica: 3 ===================================== Write number: 117 Temperature: 1.150000 Total energy: -205.551281 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -205.551281 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -205.557423 (E_RNA) where: Base-Base interactions energy: -134.668 where: short stacking energy: -64.986 Base-Backbone interact. energy: -0.008 local terms energy: -70.881654 where: bonds (distance) C4'-P energy: -13.295 bonds (distance) P-C4' energy: -13.684 flat angles C4'-P-C4' energy: -18.260 flat angles P-C4'-P energy: -6.968 tors. eta vs tors. theta energy: -18.674 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: 9 ===================================== Write number: 117 Temperature: 1.200000 Total energy: -187.022149 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -187.022149 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -187.022149 (E_RNA) where: Base-Base interactions energy: -121.757 where: short stacking energy: -61.767 Base-Backbone interact. energy: 1.195 local terms energy: -66.459930 where: bonds (distance) C4'-P energy: -12.569 bonds (distance) P-C4' energy: -10.495 flat angles C4'-P-C4' energy: -15.958 flat angles P-C4'-P energy: -8.717 tors. eta vs tors. theta energy: -18.722 Dist. restrs. and SS energy: 0.000 (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: 117 Temperature: 1.250000 Total energy: -171.626742 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -171.626742 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -171.684337 (E_RNA) where: Base-Base interactions energy: -112.462 where: short stacking energy: -51.892 Base-Backbone interact. energy: -0.671 local terms energy: -58.551524 where: bonds (distance) C4'-P energy: -12.382 bonds (distance) P-C4' energy: -11.995 flat angles C4'-P-C4' energy: -13.085 flat angles P-C4'-P energy: -9.149 tors. eta vs tors. theta energy: -11.940 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: 9, replica: 1 ===================================== Write number: 117 Temperature: 1.300000 Total energy: -165.788490 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -165.788490 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -165.788490 (E_RNA) where: Base-Base interactions energy: -100.821 where: short stacking energy: -48.960 Base-Backbone interact. energy: -0.960 local terms energy: -64.006967 where: bonds (distance) C4'-P energy: -15.024 bonds (distance) P-C4' energy: -14.558 flat angles C4'-P-C4' energy: -16.284 flat angles P-C4'-P energy: -10.295 tors. eta vs tors. theta energy: -7.846 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: 6 ===================================== Write number: 117 Temperature: 1.350000 Total energy: -145.037150 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -145.037150 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -145.037150 (E_RNA) where: Base-Base interactions energy: -92.101 where: short stacking energy: -39.584 Base-Backbone interact. energy: -0.825 local terms energy: -52.111086 where: bonds (distance) C4'-P energy: -12.119 bonds (distance) P-C4' energy: -12.840 flat angles C4'-P-C4' energy: -12.853 flat angles P-C4'-P energy: -8.588 tors. eta vs tors. theta energy: -5.711 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: 1, replica: 2 ===================================== Write number: 118 Temperature: 0.900000 Total energy: -241.996354 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -241.996354 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -242.418397 (E_RNA) where: Base-Base interactions energy: -167.771 where: short stacking energy: -75.672 Base-Backbone interact. energy: -0.208 local terms energy: -74.439536 where: bonds (distance) C4'-P energy: -16.462 bonds (distance) P-C4' energy: -15.092 flat angles C4'-P-C4' energy: -15.236 flat angles P-C4'-P energy: -10.414 tors. eta vs tors. theta energy: -17.236 Dist. restrs. and SS energy: 0.422 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 118 Temperature: 0.950000 Total energy: -241.568854 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -241.568854 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -242.034390 (E_RNA) where: Base-Base interactions energy: -159.602 where: short stacking energy: -71.649 Base-Backbone interact. energy: -0.094 local terms energy: -82.337816 where: bonds (distance) C4'-P energy: -15.448 bonds (distance) P-C4' energy: -13.535 flat angles C4'-P-C4' energy: -17.844 flat angles P-C4'-P energy: -13.389 tors. eta vs tors. theta energy: -22.122 Dist. restrs. and SS energy: 0.466 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 118 Temperature: 1.000000 Total energy: -227.228844 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -227.228844 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -227.626163 (E_RNA) where: Base-Base interactions energy: -149.725 where: short stacking energy: -62.855 Base-Backbone interact. energy: -0.432 local terms energy: -77.468413 where: bonds (distance) C4'-P energy: -16.498 bonds (distance) P-C4' energy: -17.016 flat angles C4'-P-C4' energy: -15.128 flat angles P-C4'-P energy: -9.930 tors. eta vs tors. theta energy: -18.896 Dist. restrs. and SS energy: 0.397 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 118 Temperature: 1.050000 Total energy: -214.245093 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -214.245093 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -214.273875 (E_RNA) where: Base-Base interactions energy: -133.285 where: short stacking energy: -63.574 Base-Backbone interact. energy: -0.113 local terms energy: -80.876019 where: bonds (distance) C4'-P energy: -14.858 bonds (distance) P-C4' energy: -16.953 flat angles C4'-P-C4' energy: -18.677 flat angles P-C4'-P energy: -11.869 tors. eta vs tors. theta energy: -18.519 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: 5, replica: 7 ===================================== Write number: 118 Temperature: 1.100000 Total energy: -222.702914 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -222.702914 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -222.805533 (E_RNA) where: Base-Base interactions energy: -148.706 where: short stacking energy: -69.701 Base-Backbone interact. energy: -0.435 local terms energy: -73.664260 where: bonds (distance) C4'-P energy: -9.750 bonds (distance) P-C4' energy: -10.868 flat angles C4'-P-C4' energy: -16.269 flat angles P-C4'-P energy: -12.259 tors. eta vs tors. theta energy: -24.520 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: 3 ===================================== Write number: 118 Temperature: 1.150000 Total energy: -207.627773 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -207.627773 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -207.685479 (E_RNA) where: Base-Base interactions energy: -140.516 where: short stacking energy: -61.931 Base-Backbone interact. energy: -1.114 local terms energy: -66.055423 where: bonds (distance) C4'-P energy: -12.023 bonds (distance) P-C4' energy: -15.093 flat angles C4'-P-C4' energy: -11.325 flat angles P-C4'-P energy: -9.318 tors. eta vs tors. theta energy: -18.297 Dist. restrs. and SS energy: 0.058 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 118 Temperature: 1.200000 Total energy: -193.705210 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -193.705210 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -193.784332 (E_RNA) where: Base-Base interactions energy: -126.583 where: short stacking energy: -57.161 Base-Backbone interact. energy: -0.010 local terms energy: -67.192032 where: bonds (distance) C4'-P energy: -9.982 bonds (distance) P-C4' energy: -14.112 flat angles C4'-P-C4' energy: -15.284 flat angles P-C4'-P energy: -11.022 tors. eta vs tors. theta energy: -16.792 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: 8, replica: 10 ===================================== Write number: 118 Temperature: 1.250000 Total energy: -183.197427 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -183.197427 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -183.214433 (E_RNA) where: Base-Base interactions energy: -119.183 where: short stacking energy: -61.003 Base-Backbone interact. energy: -0.277 local terms energy: -63.754580 where: bonds (distance) C4'-P energy: -12.380 bonds (distance) P-C4' energy: -18.026 flat angles C4'-P-C4' energy: -13.250 flat angles P-C4'-P energy: -8.900 tors. eta vs tors. theta energy: -11.199 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: 6 ===================================== Write number: 118 Temperature: 1.300000 Total energy: -166.832119 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -166.832119 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -166.976886 (E_RNA) where: Base-Base interactions energy: -114.217 where: short stacking energy: -49.083 Base-Backbone interact. energy: -0.327 local terms energy: -52.432905 where: bonds (distance) C4'-P energy: -4.621 bonds (distance) P-C4' energy: -13.041 flat angles C4'-P-C4' energy: -16.061 flat angles P-C4'-P energy: -8.846 tors. eta vs tors. theta energy: -9.865 Dist. restrs. and SS energy: 0.145 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 118 Temperature: 1.350000 Total energy: -161.902133 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -161.902133 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -161.945900 (E_RNA) where: Base-Base interactions energy: -98.303 where: short stacking energy: -48.818 Base-Backbone interact. energy: -0.782 local terms energy: -62.860980 where: bonds (distance) C4'-P energy: -16.001 bonds (distance) P-C4' energy: -18.980 flat angles C4'-P-C4' energy: -9.287 flat angles P-C4'-P energy: -7.237 tors. eta vs tors. theta energy: -11.356 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: 2 ===================================== Write number: 119 Temperature: 0.900000 Total energy: -242.700474 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -242.700474 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -243.051411 (E_RNA) where: Base-Base interactions energy: -162.654 where: short stacking energy: -74.361 Base-Backbone interact. energy: -0.002 local terms energy: -80.395274 where: bonds (distance) C4'-P energy: -15.000 bonds (distance) P-C4' energy: -14.856 flat angles C4'-P-C4' energy: -15.922 flat angles P-C4'-P energy: -12.800 tors. eta vs tors. theta energy: -21.817 Dist. restrs. and SS energy: 0.351 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 119 Temperature: 0.950000 Total energy: -238.686043 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -238.686043 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -238.770317 (E_RNA) where: Base-Base interactions energy: -161.479 where: short stacking energy: -71.755 Base-Backbone interact. energy: -0.148 local terms energy: -77.142819 where: bonds (distance) C4'-P energy: -16.966 bonds (distance) P-C4' energy: -12.391 flat angles C4'-P-C4' energy: -17.323 flat angles P-C4'-P energy: -7.700 tors. eta vs tors. theta energy: -22.763 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: 119 Temperature: 1.000000 Total energy: -219.329672 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -219.329672 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -219.466334 (E_RNA) where: Base-Base interactions energy: -139.039 where: short stacking energy: -69.568 Base-Backbone interact. energy: -0.004 local terms energy: -80.423323 where: bonds (distance) C4'-P energy: -12.980 bonds (distance) P-C4' energy: -16.770 flat angles C4'-P-C4' energy: -16.159 flat angles P-C4'-P energy: -14.090 tors. eta vs tors. theta energy: -20.425 Dist. restrs. and SS energy: 0.137 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 119 Temperature: 1.050000 Total energy: -200.077961 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -200.077961 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -200.118813 (E_RNA) where: Base-Base interactions energy: -130.769 where: short stacking energy: -64.746 Base-Backbone interact. energy: -0.117 local terms energy: -69.232959 where: bonds (distance) C4'-P energy: -10.160 bonds (distance) P-C4' energy: -15.748 flat angles C4'-P-C4' energy: -15.743 flat angles P-C4'-P energy: -8.310 tors. eta vs tors. theta energy: -19.272 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: 4 ===================================== Write number: 119 Temperature: 1.100000 Total energy: -219.913502 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -219.913502 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -220.277226 (E_RNA) where: Base-Base interactions energy: -145.982 where: short stacking energy: -62.853 Base-Backbone interact. energy: -0.082 local terms energy: -74.213365 where: bonds (distance) C4'-P energy: -15.207 bonds (distance) P-C4' energy: -15.116 flat angles C4'-P-C4' energy: -15.531 flat angles P-C4'-P energy: -8.251 tors. eta vs tors. theta energy: -20.108 Dist. restrs. and SS energy: 0.364 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 119 Temperature: 1.150000 Total energy: -196.114558 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -196.114558 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -196.213892 (E_RNA) where: Base-Base interactions energy: -127.393 where: short stacking energy: -62.567 Base-Backbone interact. energy: -0.275 local terms energy: -68.545782 where: bonds (distance) C4'-P energy: -13.315 bonds (distance) P-C4' energy: -13.930 flat angles C4'-P-C4' energy: -15.670 flat angles P-C4'-P energy: -7.571 tors. eta vs tors. theta energy: -18.060 Dist. restrs. and SS energy: 0.099 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 119 Temperature: 1.200000 Total energy: -188.588580 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -188.588580 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -188.589335 (E_RNA) where: Base-Base interactions energy: -125.710 where: short stacking energy: -54.155 Base-Backbone interact. energy: -0.157 local terms energy: -62.722180 where: bonds (distance) C4'-P energy: -12.950 bonds (distance) P-C4' energy: -16.638 flat angles C4'-P-C4' energy: -15.567 flat angles P-C4'-P energy: -8.014 tors. eta vs tors. theta energy: -9.552 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: 6 ===================================== Write number: 119 Temperature: 1.250000 Total energy: -186.657425 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -186.657425 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -186.707175 (E_RNA) where: Base-Base interactions energy: -122.132 where: short stacking energy: -48.847 Base-Backbone interact. energy: -0.756 local terms energy: -63.819915 where: bonds (distance) C4'-P energy: -14.415 bonds (distance) P-C4' energy: -9.736 flat angles C4'-P-C4' energy: -15.232 flat angles P-C4'-P energy: -10.617 tors. eta vs tors. theta energy: -13.820 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: 9, replica: 10 ===================================== Write number: 119 Temperature: 1.300000 Total energy: -166.957834 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -166.957834 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -166.989148 (E_RNA) where: Base-Base interactions energy: -102.065 where: short stacking energy: -48.029 Base-Backbone interact. energy: 0.130 local terms energy: -65.053712 where: bonds (distance) C4'-P energy: -14.296 bonds (distance) P-C4' energy: -14.640 flat angles C4'-P-C4' energy: -11.142 flat angles P-C4'-P energy: -9.136 tors. eta vs tors. theta energy: -15.841 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: 1 ===================================== Write number: 119 Temperature: 1.350000 Total energy: -164.514915 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -164.514915 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -164.514915 (E_RNA) where: Base-Base interactions energy: -109.812 where: short stacking energy: -41.220 Base-Backbone interact. energy: 0.236 local terms energy: -54.938508 where: bonds (distance) C4'-P energy: -15.441 bonds (distance) P-C4' energy: -13.114 flat angles C4'-P-C4' energy: -9.955 flat angles P-C4'-P energy: -6.816 tors. eta vs tors. theta energy: -9.612 Dist. restrs. and SS energy: 0.000 (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: 120 Temperature: 0.900000 Total energy: -247.721777 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -247.721777 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -248.386206 (E_RNA) where: Base-Base interactions energy: -167.605 where: short stacking energy: -68.523 Base-Backbone interact. energy: -0.001 local terms energy: -80.780534 where: bonds (distance) C4'-P energy: -16.532 bonds (distance) P-C4' energy: -17.169 flat angles C4'-P-C4' energy: -16.107 flat angles P-C4'-P energy: -11.465 tors. eta vs tors. theta energy: -19.507 Dist. restrs. and SS energy: 0.664 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 120 Temperature: 0.950000 Total energy: -235.776580 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -235.776580 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -236.515207 (E_RNA) where: Base-Base interactions energy: -160.714 where: short stacking energy: -71.027 Base-Backbone interact. energy: -0.237 local terms energy: -75.564132 where: bonds (distance) C4'-P energy: -15.654 bonds (distance) P-C4' energy: -13.901 flat angles C4'-P-C4' energy: -17.347 flat angles P-C4'-P energy: -9.462 tors. eta vs tors. theta energy: -19.200 Dist. restrs. and SS energy: 0.739 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 120 Temperature: 1.000000 Total energy: -222.257993 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -222.257993 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -222.264488 (E_RNA) where: Base-Base interactions energy: -150.138 where: short stacking energy: -66.861 Base-Backbone interact. energy: -0.103 local terms energy: -72.023639 where: bonds (distance) C4'-P energy: -10.589 bonds (distance) P-C4' energy: -16.110 flat angles C4'-P-C4' energy: -15.675 flat angles P-C4'-P energy: -10.772 tors. eta vs tors. theta energy: -18.877 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: 8 ===================================== Write number: 120 Temperature: 1.050000 Total energy: -229.001925 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -229.001925 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -229.448896 (E_RNA) where: Base-Base interactions energy: -158.553 where: short stacking energy: -61.393 Base-Backbone interact. energy: -0.061 local terms energy: -70.834195 where: bonds (distance) C4'-P energy: -12.429 bonds (distance) P-C4' energy: -11.816 flat angles C4'-P-C4' energy: -17.628 flat angles P-C4'-P energy: -11.332 tors. eta vs tors. theta energy: -17.630 Dist. restrs. and SS energy: 0.447 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 120 Temperature: 1.100000 Total energy: -216.364948 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -216.364948 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -216.653436 (E_RNA) where: Base-Base interactions energy: -145.246 where: short stacking energy: -60.135 Base-Backbone interact. energy: -1.174 local terms energy: -70.234028 where: bonds (distance) C4'-P energy: -12.159 bonds (distance) P-C4' energy: -13.154 flat angles C4'-P-C4' energy: -17.803 flat angles P-C4'-P energy: -10.109 tors. eta vs tors. theta energy: -17.009 Dist. restrs. and SS energy: 0.288 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 120 Temperature: 1.150000 Total energy: -201.117218 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -201.117218 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -201.376877 (E_RNA) where: Base-Base interactions energy: -134.953 where: short stacking energy: -53.158 Base-Backbone interact. energy: -0.542 local terms energy: -65.882542 where: bonds (distance) C4'-P energy: -13.112 bonds (distance) P-C4' energy: -14.351 flat angles C4'-P-C4' energy: -11.160 flat angles P-C4'-P energy: -11.718 tors. eta vs tors. theta energy: -15.542 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: 7, replica: 6 ===================================== Write number: 120 Temperature: 1.200000 Total energy: -192.563181 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -192.563181 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -192.692094 (E_RNA) where: Base-Base interactions energy: -127.885 where: short stacking energy: -54.545 Base-Backbone interact. energy: -0.155 local terms energy: -64.651978 where: bonds (distance) C4'-P energy: -12.197 bonds (distance) P-C4' energy: -12.496 flat angles C4'-P-C4' energy: -13.685 flat angles P-C4'-P energy: -12.094 tors. eta vs tors. theta energy: -14.179 Dist. restrs. and SS energy: 0.129 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 120 Temperature: 1.250000 Total energy: -190.618843 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -190.618843 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -190.618843 (E_RNA) where: Base-Base interactions energy: -127.381 where: short stacking energy: -58.457 Base-Backbone interact. energy: -0.641 local terms energy: -62.597379 where: bonds (distance) C4'-P energy: -8.409 bonds (distance) P-C4' energy: -13.810 flat angles C4'-P-C4' energy: -17.086 flat angles P-C4'-P energy: -9.557 tors. eta vs tors. theta energy: -13.735 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: 9, replica: 1 ===================================== Write number: 120 Temperature: 1.300000 Total energy: -175.697719 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -175.697719 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -175.711888 (E_RNA) where: Base-Base interactions energy: -103.781 where: short stacking energy: -46.777 Base-Backbone interact. energy: -0.493 local terms energy: -71.438335 where: bonds (distance) C4'-P energy: -13.799 bonds (distance) P-C4' energy: -15.395 flat angles C4'-P-C4' energy: -18.025 flat angles P-C4'-P energy: -13.595 tors. eta vs tors. theta energy: -10.624 Dist. restrs. and SS energy: 0.014 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 120 Temperature: 1.350000 Total energy: -158.348064 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -158.348064 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -158.405243 (E_RNA) where: Base-Base interactions energy: -104.336 where: short stacking energy: -45.092 Base-Backbone interact. energy: -1.147 local terms energy: -52.922014 where: bonds (distance) C4'-P energy: -12.971 bonds (distance) P-C4' energy: -13.200 flat angles C4'-P-C4' energy: -18.117 flat angles P-C4'-P energy: -1.082 tors. eta vs tors. theta energy: -7.552 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: 5 ===================================== Write number: 121 Temperature: 0.900000 Total energy: -246.750501 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -246.750501 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -246.994830 (E_RNA) where: Base-Base interactions energy: -167.575 where: short stacking energy: -76.472 Base-Backbone interact. energy: -0.588 local terms energy: -78.832334 where: bonds (distance) C4'-P energy: -13.340 bonds (distance) P-C4' energy: -16.126 flat angles C4'-P-C4' energy: -16.640 flat angles P-C4'-P energy: -8.433 tors. eta vs tors. theta energy: -24.294 Dist. restrs. and SS energy: 0.244 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 121 Temperature: 0.950000 Total energy: -241.913920 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -241.913920 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -242.311494 (E_RNA) where: Base-Base interactions energy: -163.322 where: short stacking energy: -74.627 Base-Backbone interact. energy: -0.053 local terms energy: -78.936303 where: bonds (distance) C4'-P energy: -10.996 bonds (distance) P-C4' energy: -16.554 flat angles C4'-P-C4' energy: -14.998 flat angles P-C4'-P energy: -13.895 tors. eta vs tors. theta energy: -22.493 Dist. restrs. and SS energy: 0.398 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 121 Temperature: 1.000000 Total energy: -235.607735 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -235.607735 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -235.688382 (E_RNA) where: Base-Base interactions energy: -157.702 where: short stacking energy: -72.932 Base-Backbone interact. energy: -3.012 local terms energy: -74.974310 where: bonds (distance) C4'-P energy: -10.640 bonds (distance) P-C4' energy: -15.641 flat angles C4'-P-C4' energy: -17.762 flat angles P-C4'-P energy: -6.952 tors. eta vs tors. theta energy: -23.978 Dist. restrs. and SS energy: 0.081 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 121 Temperature: 1.050000 Total energy: -197.175658 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -197.175658 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -197.601077 (E_RNA) where: Base-Base interactions energy: -130.353 where: short stacking energy: -63.463 Base-Backbone interact. energy: -0.064 local terms energy: -67.183397 where: bonds (distance) C4'-P energy: -14.168 bonds (distance) P-C4' energy: -13.679 flat angles C4'-P-C4' energy: -14.068 flat angles P-C4'-P energy: -10.357 tors. eta vs tors. theta energy: -14.911 Dist. restrs. and SS energy: 0.425 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 121 Temperature: 1.100000 Total energy: -208.333825 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -208.333825 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -208.506386 (E_RNA) where: Base-Base interactions energy: -135.331 where: short stacking energy: -60.884 Base-Backbone interact. energy: -0.095 local terms energy: -73.080711 where: bonds (distance) C4'-P energy: -12.864 bonds (distance) P-C4' energy: -14.339 flat angles C4'-P-C4' energy: -18.785 flat angles P-C4'-P energy: -11.491 tors. eta vs tors. theta energy: -15.602 Dist. restrs. and SS energy: 0.173 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 121 Temperature: 1.150000 Total energy: -206.983050 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -206.983050 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -206.983050 (E_RNA) where: Base-Base interactions energy: -134.017 where: short stacking energy: -56.446 Base-Backbone interact. energy: -0.931 local terms energy: -72.034250 where: bonds (distance) C4'-P energy: -14.256 bonds (distance) P-C4' energy: -15.531 flat angles C4'-P-C4' energy: -15.761 flat angles P-C4'-P energy: -10.240 tors. eta vs tors. theta energy: -16.246 Dist. restrs. and SS energy: 0.000 (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: 121 Temperature: 1.200000 Total energy: -201.276623 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -201.276623 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -201.356502 (E_RNA) where: Base-Base interactions energy: -132.367 where: short stacking energy: -63.118 Base-Backbone interact. energy: -0.852 local terms energy: -68.137944 where: bonds (distance) C4'-P energy: -12.862 bonds (distance) P-C4' energy: -17.404 flat angles C4'-P-C4' energy: -11.759 flat angles P-C4'-P energy: -10.228 tors. eta vs tors. theta energy: -15.885 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: 8, replica: 1 ===================================== Write number: 121 Temperature: 1.250000 Total energy: -173.713866 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -173.713866 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -173.764134 (E_RNA) where: Base-Base interactions energy: -114.567 where: short stacking energy: -57.539 Base-Backbone interact. energy: 2.470 local terms energy: -61.666670 where: bonds (distance) C4'-P energy: -5.441 bonds (distance) P-C4' energy: -13.059 flat angles C4'-P-C4' energy: -16.191 flat angles P-C4'-P energy: -10.706 tors. eta vs tors. theta energy: -16.270 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: 9, replica: 3 ===================================== Write number: 121 Temperature: 1.300000 Total energy: -170.169010 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -170.169010 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -170.421037 (E_RNA) where: Base-Base interactions energy: -112.183 where: short stacking energy: -52.308 Base-Backbone interact. energy: 0.327 local terms energy: -58.564831 where: bonds (distance) C4'-P energy: -11.518 bonds (distance) P-C4' energy: -8.834 flat angles C4'-P-C4' energy: -17.611 flat angles P-C4'-P energy: -8.431 tors. eta vs tors. theta energy: -12.172 Dist. restrs. and SS energy: 0.252 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 121 Temperature: 1.350000 Total energy: -143.794475 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -143.794475 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -143.860639 (E_RNA) where: Base-Base interactions energy: -90.411 where: short stacking energy: -41.938 Base-Backbone interact. energy: -0.448 local terms energy: -53.002271 where: bonds (distance) C4'-P energy: -14.575 bonds (distance) P-C4' energy: -9.230 flat angles C4'-P-C4' energy: -9.232 flat angles P-C4'-P energy: -9.243 tors. eta vs tors. theta energy: -10.722 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: 1, replica: 2 ===================================== Write number: 122 Temperature: 0.900000 Total energy: -242.815485 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -242.815485 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -242.969943 (E_RNA) where: Base-Base interactions energy: -161.690 where: short stacking energy: -72.255 Base-Backbone interact. energy: -0.521 local terms energy: -80.758070 where: bonds (distance) C4'-P energy: -15.600 bonds (distance) P-C4' energy: -16.868 flat angles C4'-P-C4' energy: -15.369 flat angles P-C4'-P energy: -13.760 tors. eta vs tors. theta energy: -19.161 Dist. restrs. and SS energy: 0.154 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 122 Temperature: 0.950000 Total energy: -242.085821 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -242.085821 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -242.190593 (E_RNA) where: Base-Base interactions energy: -163.161 where: short stacking energy: -74.139 Base-Backbone interact. energy: -0.998 local terms energy: -78.031395 where: bonds (distance) C4'-P energy: -14.055 bonds (distance) P-C4' energy: -17.576 flat angles C4'-P-C4' energy: -14.139 flat angles P-C4'-P energy: -9.058 tors. eta vs tors. theta energy: -23.203 Dist. restrs. and SS energy: 0.105 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 122 Temperature: 1.000000 Total energy: -234.114879 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -234.114879 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -234.634446 (E_RNA) where: Base-Base interactions energy: -155.359 where: short stacking energy: -69.300 Base-Backbone interact. energy: 0.146 local terms energy: -79.422039 where: bonds (distance) C4'-P energy: -13.749 bonds (distance) P-C4' energy: -17.266 flat angles C4'-P-C4' energy: -18.593 flat angles P-C4'-P energy: -10.019 tors. eta vs tors. theta energy: -19.796 Dist. restrs. and SS energy: 0.520 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 122 Temperature: 1.050000 Total energy: -202.721766 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -202.721766 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -202.744310 (E_RNA) where: Base-Base interactions energy: -131.774 where: short stacking energy: -62.072 Base-Backbone interact. energy: -0.967 local terms energy: -70.003150 where: bonds (distance) C4'-P energy: -15.107 bonds (distance) P-C4' energy: -16.576 flat angles C4'-P-C4' energy: -14.560 flat angles P-C4'-P energy: -9.808 tors. eta vs tors. theta energy: -13.951 Dist. restrs. and SS energy: 0.023 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 122 Temperature: 1.100000 Total energy: -221.296072 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -221.296072 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -221.757149 (E_RNA) where: Base-Base interactions energy: -147.724 where: short stacking energy: -64.768 Base-Backbone interact. energy: -0.072 local terms energy: -73.961613 where: bonds (distance) C4'-P energy: -12.292 bonds (distance) P-C4' energy: -15.759 flat angles C4'-P-C4' energy: -16.032 flat angles P-C4'-P energy: -10.331 tors. eta vs tors. theta energy: -19.548 Dist. restrs. and SS energy: 0.461 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 122 Temperature: 1.150000 Total energy: -208.200795 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -208.200795 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -208.302983 (E_RNA) where: Base-Base interactions energy: -140.485 where: short stacking energy: -62.128 Base-Backbone interact. energy: -1.105 local terms energy: -66.712960 where: bonds (distance) C4'-P energy: -9.726 bonds (distance) P-C4' energy: -15.426 flat angles C4'-P-C4' energy: -16.643 flat angles P-C4'-P energy: -7.538 tors. eta vs tors. theta energy: -17.381 Dist. restrs. and SS energy: 0.102 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 122 Temperature: 1.200000 Total energy: -207.494692 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -207.494692 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -207.720510 (E_RNA) where: Base-Base interactions energy: -134.494 where: short stacking energy: -55.776 Base-Backbone interact. energy: 0.594 local terms energy: -73.820560 where: bonds (distance) C4'-P energy: -11.162 bonds (distance) P-C4' energy: -15.557 flat angles C4'-P-C4' energy: -17.707 flat angles P-C4'-P energy: -12.356 tors. eta vs tors. theta energy: -17.038 Dist. restrs. and SS energy: 0.226 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 122 Temperature: 1.250000 Total energy: -164.239521 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -164.239521 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -164.244998 (E_RNA) where: Base-Base interactions energy: -97.694 where: short stacking energy: -48.732 Base-Backbone interact. energy: -0.063 local terms energy: -66.488308 where: bonds (distance) C4'-P energy: -15.554 bonds (distance) P-C4' energy: -16.427 flat angles C4'-P-C4' energy: -14.937 flat angles P-C4'-P energy: -7.293 tors. eta vs tors. theta energy: -12.277 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: 10 ===================================== Write number: 122 Temperature: 1.300000 Total energy: -160.470104 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -160.470104 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -160.524258 (E_RNA) where: Base-Base interactions energy: -95.328 where: short stacking energy: -36.400 Base-Backbone interact. energy: -0.259 local terms energy: -64.937614 where: bonds (distance) C4'-P energy: -14.598 bonds (distance) P-C4' energy: -17.668 flat angles C4'-P-C4' energy: -17.436 flat angles P-C4'-P energy: -8.673 tors. eta vs tors. theta energy: -6.563 Dist. restrs. and SS energy: 0.054 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 122 Temperature: 1.350000 Total energy: -159.942383 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -159.942383 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -159.942383 (E_RNA) where: Base-Base interactions energy: -100.630 where: short stacking energy: -53.836 Base-Backbone interact. energy: -1.270 local terms energy: -58.041424 where: bonds (distance) C4'-P energy: -12.131 bonds (distance) P-C4' energy: -14.480 flat angles C4'-P-C4' energy: -13.345 flat angles P-C4'-P energy: -4.642 tors. eta vs tors. theta energy: -13.443 Dist. restrs. and SS energy: 0.000 (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: 123 Temperature: 0.900000 Total energy: -233.939309 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -233.939309 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -234.473970 (E_RNA) where: Base-Base interactions energy: -161.601 where: short stacking energy: -70.901 Base-Backbone interact. energy: -1.015 local terms energy: -71.858760 where: bonds (distance) C4'-P energy: -15.918 bonds (distance) P-C4' energy: -12.432 flat angles C4'-P-C4' energy: -17.685 flat angles P-C4'-P energy: -8.969 tors. eta vs tors. theta energy: -16.855 Dist. restrs. and SS energy: 0.535 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 123 Temperature: 0.950000 Total energy: -232.151926 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -232.151926 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -232.526726 (E_RNA) where: Base-Base interactions energy: -155.634 where: short stacking energy: -64.797 Base-Backbone interact. energy: -0.249 local terms energy: -76.643718 where: bonds (distance) C4'-P energy: -15.559 bonds (distance) P-C4' energy: -16.442 flat angles C4'-P-C4' energy: -18.974 flat angles P-C4'-P energy: -7.817 tors. eta vs tors. theta energy: -17.852 Dist. restrs. and SS energy: 0.375 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 123 Temperature: 1.000000 Total energy: -235.038321 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -235.038321 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -235.091821 (E_RNA) where: Base-Base interactions energy: -159.018 where: short stacking energy: -68.230 Base-Backbone interact. energy: -0.065 local terms energy: -76.009733 where: bonds (distance) C4'-P energy: -11.530 bonds (distance) P-C4' energy: -12.621 flat angles C4'-P-C4' energy: -18.928 flat angles P-C4'-P energy: -10.315 tors. eta vs tors. theta energy: -22.617 Dist. restrs. and SS energy: 0.053 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 123 Temperature: 1.050000 Total energy: -218.429703 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -218.429703 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -218.718810 (E_RNA) where: Base-Base interactions energy: -144.433 where: short stacking energy: -73.254 Base-Backbone interact. energy: -0.432 local terms energy: -73.853782 where: bonds (distance) C4'-P energy: -16.226 bonds (distance) P-C4' energy: -11.998 flat angles C4'-P-C4' energy: -16.503 flat angles P-C4'-P energy: -11.012 tors. eta vs tors. theta energy: -18.114 Dist. restrs. and SS energy: 0.289 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 123 Temperature: 1.100000 Total energy: -188.674659 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -188.674659 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -188.795541 (E_RNA) where: Base-Base interactions energy: -121.508 where: short stacking energy: -49.463 Base-Backbone interact. energy: -0.174 local terms energy: -67.113637 where: bonds (distance) C4'-P energy: -14.345 bonds (distance) P-C4' energy: -15.673 flat angles C4'-P-C4' energy: -12.327 flat angles P-C4'-P energy: -11.750 tors. eta vs tors. theta energy: -13.019 Dist. restrs. and SS energy: 0.121 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 123 Temperature: 1.150000 Total energy: -224.152863 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -224.152863 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -224.594233 (E_RNA) where: Base-Base interactions energy: -146.206 where: short stacking energy: -67.053 Base-Backbone interact. energy: -0.178 local terms energy: -78.210062 where: bonds (distance) C4'-P energy: -14.739 bonds (distance) P-C4' energy: -16.110 flat angles C4'-P-C4' energy: -15.040 flat angles P-C4'-P energy: -8.983 tors. eta vs tors. theta energy: -23.338 Dist. restrs. and SS energy: 0.441 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 123 Temperature: 1.200000 Total energy: -206.078707 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -206.078707 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -206.571431 (E_RNA) where: Base-Base interactions energy: -142.311 where: short stacking energy: -60.476 Base-Backbone interact. energy: -0.796 local terms energy: -63.464084 where: bonds (distance) C4'-P energy: -11.598 bonds (distance) P-C4' energy: -11.036 flat angles C4'-P-C4' energy: -13.650 flat angles P-C4'-P energy: -8.279 tors. eta vs tors. theta energy: -18.902 Dist. restrs. and SS energy: 0.493 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 123 Temperature: 1.250000 Total energy: -172.145268 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -172.145268 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -172.163848 (E_RNA) where: Base-Base interactions energy: -103.838 where: short stacking energy: -46.009 Base-Backbone interact. energy: -0.210 local terms energy: -68.114888 where: bonds (distance) C4'-P energy: -16.201 bonds (distance) P-C4' energy: -19.088 flat angles C4'-P-C4' energy: -17.366 flat angles P-C4'-P energy: -8.775 tors. eta vs tors. theta energy: -6.686 Dist. restrs. and SS energy: 0.019 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 123 Temperature: 1.300000 Total energy: -164.732514 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -164.732514 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -164.851229 (E_RNA) where: Base-Base interactions energy: -99.896 where: short stacking energy: -41.605 Base-Backbone interact. energy: -1.465 local terms energy: -63.490523 where: bonds (distance) C4'-P energy: -14.163 bonds (distance) P-C4' energy: -16.737 flat angles C4'-P-C4' energy: -15.563 flat angles P-C4'-P energy: -10.753 tors. eta vs tors. theta energy: -6.274 Dist. restrs. and SS energy: 0.119 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 123 Temperature: 1.350000 Total energy: -152.047681 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -152.047681 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -152.101138 (E_RNA) where: Base-Base interactions energy: -93.296 where: short stacking energy: -43.125 Base-Backbone interact. energy: -0.338 local terms energy: -58.467214 where: bonds (distance) C4'-P energy: -13.244 bonds (distance) P-C4' energy: -17.581 flat angles C4'-P-C4' energy: -14.037 flat angles P-C4'-P energy: -8.367 tors. eta vs tors. theta energy: -5.238 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: 1, replica: 7 ===================================== Write number: 124 Temperature: 0.900000 Total energy: -241.996692 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -241.996692 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -242.233018 (E_RNA) where: Base-Base interactions energy: -169.650 where: short stacking energy: -73.491 Base-Backbone interact. energy: -0.003 local terms energy: -72.580478 where: bonds (distance) C4'-P energy: -13.969 bonds (distance) P-C4' energy: -14.491 flat angles C4'-P-C4' energy: -16.355 flat angles P-C4'-P energy: -6.852 tors. eta vs tors. theta energy: -20.915 Dist. restrs. and SS energy: 0.236 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 124 Temperature: 0.950000 Total energy: -237.561823 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -237.561823 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -238.280556 (E_RNA) where: Base-Base interactions energy: -158.634 where: short stacking energy: -78.103 Base-Backbone interact. energy: -0.009 local terms energy: -79.637982 where: bonds (distance) C4'-P energy: -14.047 bonds (distance) P-C4' energy: -17.545 flat angles C4'-P-C4' energy: -16.101 flat angles P-C4'-P energy: -9.392 tors. eta vs tors. theta energy: -22.553 Dist. restrs. and SS energy: 0.719 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 124 Temperature: 1.000000 Total energy: -226.781704 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -226.781704 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -227.300552 (E_RNA) where: Base-Base interactions energy: -150.205 where: short stacking energy: -69.950 Base-Backbone interact. energy: -0.004 local terms energy: -77.091673 where: bonds (distance) C4'-P energy: -16.371 bonds (distance) P-C4' energy: -16.427 flat angles C4'-P-C4' energy: -14.447 flat angles P-C4'-P energy: -7.359 tors. eta vs tors. theta energy: -22.488 Dist. restrs. and SS energy: 0.519 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 124 Temperature: 1.050000 Total energy: -222.062967 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -222.062967 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -222.566756 (E_RNA) where: Base-Base interactions energy: -143.723 where: short stacking energy: -60.823 Base-Backbone interact. energy: -0.803 local terms energy: -78.041079 where: bonds (distance) C4'-P energy: -13.243 bonds (distance) P-C4' energy: -16.223 flat angles C4'-P-C4' energy: -19.330 flat angles P-C4'-P energy: -10.785 tors. eta vs tors. theta energy: -18.460 Dist. restrs. and SS energy: 0.504 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 124 Temperature: 1.100000 Total energy: -214.815511 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -214.815511 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -214.916362 (E_RNA) where: Base-Base interactions energy: -142.497 where: short stacking energy: -68.862 Base-Backbone interact. energy: -0.079 local terms energy: -72.340124 where: bonds (distance) C4'-P energy: -12.077 bonds (distance) P-C4' energy: -17.277 flat angles C4'-P-C4' energy: -15.822 flat angles P-C4'-P energy: -6.103 tors. eta vs tors. theta energy: -21.062 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: 6, replica: 4 ===================================== Write number: 124 Temperature: 1.150000 Total energy: -190.404929 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -190.404929 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -190.455965 (E_RNA) where: Base-Base interactions energy: -117.009 where: short stacking energy: -59.779 Base-Backbone interact. energy: -0.135 local terms energy: -73.311683 where: bonds (distance) C4'-P energy: -17.413 bonds (distance) P-C4' energy: -17.727 flat angles C4'-P-C4' energy: -14.760 flat angles P-C4'-P energy: -11.419 tors. eta vs tors. theta energy: -11.993 Dist. restrs. and SS energy: 0.051 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 124 Temperature: 1.200000 Total energy: -177.162025 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -177.162025 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -177.196248 (E_RNA) where: Base-Base interactions energy: -108.255 where: short stacking energy: -55.612 Base-Backbone interact. energy: -0.694 local terms energy: -68.247232 where: bonds (distance) C4'-P energy: -13.899 bonds (distance) P-C4' energy: -13.925 flat angles C4'-P-C4' energy: -15.795 flat angles P-C4'-P energy: -9.565 tors. eta vs tors. theta energy: -15.064 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: 8 ===================================== Write number: 124 Temperature: 1.250000 Total energy: -186.244297 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -186.244297 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -186.244297 (E_RNA) where: Base-Base interactions energy: -120.691 where: short stacking energy: -65.786 Base-Backbone interact. energy: 0.956 local terms energy: -66.509188 where: bonds (distance) C4'-P energy: -9.023 bonds (distance) P-C4' energy: -12.505 flat angles C4'-P-C4' energy: -14.431 flat angles P-C4'-P energy: -10.602 tors. eta vs tors. theta energy: -19.948 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: 9, replica: 1 ===================================== Write number: 124 Temperature: 1.300000 Total energy: -168.422806 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -168.422806 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -168.550571 (E_RNA) where: Base-Base interactions energy: -104.340 where: short stacking energy: -44.776 Base-Backbone interact. energy: -0.532 local terms energy: -63.678463 where: bonds (distance) C4'-P energy: -16.105 bonds (distance) P-C4' energy: -17.831 flat angles C4'-P-C4' energy: -14.962 flat angles P-C4'-P energy: -7.233 tors. eta vs tors. theta energy: -7.548 Dist. restrs. and SS energy: 0.128 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 124 Temperature: 1.350000 Total energy: -146.699994 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -146.699994 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -146.771456 (E_RNA) where: Base-Base interactions energy: -90.532 where: short stacking energy: -41.210 Base-Backbone interact. energy: -0.035 local terms energy: -56.203818 where: bonds (distance) C4'-P energy: -8.211 bonds (distance) P-C4' energy: -13.563 flat angles C4'-P-C4' energy: -12.749 flat angles P-C4'-P energy: -12.856 tors. eta vs tors. theta energy: -8.825 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: 1, replica: 7 ===================================== Write number: 125 Temperature: 0.900000 Total energy: -244.721124 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -244.721124 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -245.078605 (E_RNA) where: Base-Base interactions energy: -164.252 where: short stacking energy: -69.337 Base-Backbone interact. energy: -0.001 local terms energy: -80.824809 where: bonds (distance) C4'-P energy: -15.741 bonds (distance) P-C4' energy: -13.387 flat angles C4'-P-C4' energy: -17.693 flat angles P-C4'-P energy: -11.585 tors. eta vs tors. theta energy: -22.419 Dist. restrs. and SS energy: 0.357 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 125 Temperature: 0.950000 Total energy: -242.544835 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -242.544835 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -242.792689 (E_RNA) where: Base-Base interactions energy: -165.049 where: short stacking energy: -76.201 Base-Backbone interact. energy: 0.433 local terms energy: -78.176650 where: bonds (distance) C4'-P energy: -14.864 bonds (distance) P-C4' energy: -11.751 flat angles C4'-P-C4' energy: -16.835 flat angles P-C4'-P energy: -12.019 tors. eta vs tors. theta energy: -22.707 Dist. restrs. and SS energy: 0.248 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 125 Temperature: 1.000000 Total energy: -222.475312 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -222.475312 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -222.870719 (E_RNA) where: Base-Base interactions energy: -151.833 where: short stacking energy: -62.100 Base-Backbone interact. energy: -0.002 local terms energy: -71.036449 where: bonds (distance) C4'-P energy: -12.624 bonds (distance) P-C4' energy: -14.384 flat angles C4'-P-C4' energy: -16.226 flat angles P-C4'-P energy: -9.809 tors. eta vs tors. theta energy: -17.995 Dist. restrs. and SS energy: 0.395 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 125 Temperature: 1.050000 Total energy: -233.357000 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -233.357000 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -233.491275 (E_RNA) where: Base-Base interactions energy: -158.059 where: short stacking energy: -74.280 Base-Backbone interact. energy: -0.395 local terms energy: -75.037590 where: bonds (distance) C4'-P energy: -13.363 bonds (distance) P-C4' energy: -15.634 flat angles C4'-P-C4' energy: -13.953 flat angles P-C4'-P energy: -11.350 tors. eta vs tors. theta energy: -20.738 Dist. restrs. and SS energy: 0.134 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 125 Temperature: 1.100000 Total energy: -208.814308 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -208.814308 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -208.898409 (E_RNA) where: Base-Base interactions energy: -134.581 where: short stacking energy: -61.179 Base-Backbone interact. energy: -0.599 local terms energy: -73.718909 where: bonds (distance) C4'-P energy: -15.907 bonds (distance) P-C4' energy: -15.108 flat angles C4'-P-C4' energy: -12.185 flat angles P-C4'-P energy: -11.503 tors. eta vs tors. theta energy: -19.017 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: 10 ===================================== Write number: 125 Temperature: 1.150000 Total energy: -194.515476 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -194.515476 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -194.531149 (E_RNA) where: Base-Base interactions energy: -123.682 where: short stacking energy: -59.941 Base-Backbone interact. energy: -0.327 local terms energy: -70.522490 where: bonds (distance) C4'-P energy: -16.639 bonds (distance) P-C4' energy: -13.325 flat angles C4'-P-C4' energy: -13.870 flat angles P-C4'-P energy: -8.410 tors. eta vs tors. theta energy: -18.278 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: 7, replica: 4 ===================================== Write number: 125 Temperature: 1.200000 Total energy: -197.789617 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -197.789617 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -197.816319 (E_RNA) where: Base-Base interactions energy: -123.997 where: short stacking energy: -61.955 Base-Backbone interact. energy: -0.097 local terms energy: -73.723036 where: bonds (distance) C4'-P energy: -14.654 bonds (distance) P-C4' energy: -15.635 flat angles C4'-P-C4' energy: -14.600 flat angles P-C4'-P energy: -10.059 tors. eta vs tors. theta energy: -18.775 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: 8, replica: 1 ===================================== Write number: 125 Temperature: 1.250000 Total energy: -170.720724 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -170.720724 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -170.806419 (E_RNA) where: Base-Base interactions energy: -116.527 where: short stacking energy: -50.947 Base-Backbone interact. energy: -0.032 local terms energy: -54.247201 where: bonds (distance) C4'-P energy: -7.633 bonds (distance) P-C4' energy: -17.898 flat angles C4'-P-C4' energy: -7.026 flat angles P-C4'-P energy: -10.312 tors. eta vs tors. theta energy: -11.378 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: 8 ===================================== Write number: 125 Temperature: 1.300000 Total energy: -165.280256 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -165.280256 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -165.751473 (E_RNA) where: Base-Base interactions energy: -102.992 where: short stacking energy: -51.356 Base-Backbone interact. energy: 1.105 local terms energy: -63.864738 where: bonds (distance) C4'-P energy: -15.683 bonds (distance) P-C4' energy: -15.892 flat angles C4'-P-C4' energy: -15.099 flat angles P-C4'-P energy: -6.840 tors. eta vs tors. theta energy: -10.351 Dist. restrs. and SS energy: 0.471 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 125 Temperature: 1.350000 Total energy: -162.505638 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -162.505638 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -162.528601 (E_RNA) where: Base-Base interactions energy: -102.685 where: short stacking energy: -39.158 Base-Backbone interact. energy: -0.100 local terms energy: -59.744111 where: bonds (distance) C4'-P energy: -17.554 bonds (distance) P-C4' energy: -13.429 flat angles C4'-P-C4' energy: -13.424 flat angles P-C4'-P energy: -7.900 tors. eta vs tors. theta energy: -7.437 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: 126 Temperature: 0.900000 Total energy: -242.607263 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -242.607263 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -243.030803 (E_RNA) where: Base-Base interactions energy: -157.994 where: short stacking energy: -77.743 Base-Backbone interact. energy: -0.806 local terms energy: -84.230053 where: bonds (distance) C4'-P energy: -13.976 bonds (distance) P-C4' energy: -17.315 flat angles C4'-P-C4' energy: -19.298 flat angles P-C4'-P energy: -9.446 tors. eta vs tors. theta energy: -24.194 Dist. restrs. and SS energy: 0.424 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 126 Temperature: 0.950000 Total energy: -240.668629 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -240.668629 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -241.139322 (E_RNA) where: Base-Base interactions energy: -164.318 where: short stacking energy: -68.847 Base-Backbone interact. energy: -0.324 local terms energy: -76.497260 where: bonds (distance) C4'-P energy: -18.522 bonds (distance) P-C4' energy: -14.822 flat angles C4'-P-C4' energy: -16.669 flat angles P-C4'-P energy: -5.236 tors. eta vs tors. theta energy: -21.248 Dist. restrs. and SS energy: 0.471 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 126 Temperature: 1.000000 Total energy: -241.590608 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -241.590608 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -242.082794 (E_RNA) where: Base-Base interactions energy: -159.024 where: short stacking energy: -69.188 Base-Backbone interact. energy: -0.967 local terms energy: -82.091713 where: bonds (distance) C4'-P energy: -14.912 bonds (distance) P-C4' energy: -17.295 flat angles C4'-P-C4' energy: -15.566 flat angles P-C4'-P energy: -11.615 tors. eta vs tors. theta energy: -22.703 Dist. restrs. and SS energy: 0.492 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 126 Temperature: 1.050000 Total energy: -218.561890 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -218.561890 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -218.638732 (E_RNA) where: Base-Base interactions energy: -134.383 where: short stacking energy: -72.020 Base-Backbone interact. energy: -0.033 local terms energy: -84.222221 where: bonds (distance) C4'-P energy: -17.158 bonds (distance) P-C4' energy: -15.533 flat angles C4'-P-C4' energy: -17.819 flat angles P-C4'-P energy: -9.077 tors. eta vs tors. theta energy: -24.635 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: 5, replica: 5 ===================================== Write number: 126 Temperature: 1.100000 Total energy: -223.968399 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -223.968399 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -224.012537 (E_RNA) where: Base-Base interactions energy: -153.207 where: short stacking energy: -72.071 Base-Backbone interact. energy: -0.001 local terms energy: -70.804761 where: bonds (distance) C4'-P energy: -12.070 bonds (distance) P-C4' energy: -15.677 flat angles C4'-P-C4' energy: -12.729 flat angles P-C4'-P energy: -9.836 tors. eta vs tors. theta energy: -20.493 Dist. restrs. and SS energy: 0.044 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 126 Temperature: 1.150000 Total energy: -177.828640 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -177.828640 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -177.950375 (E_RNA) where: Base-Base interactions energy: -121.350 where: short stacking energy: -48.532 Base-Backbone interact. energy: -0.564 local terms energy: -56.036457 where: bonds (distance) C4'-P energy: -7.267 bonds (distance) P-C4' energy: -14.928 flat angles C4'-P-C4' energy: -13.846 flat angles P-C4'-P energy: -7.744 tors. eta vs tors. theta energy: -12.252 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: 7, replica: 1 ===================================== Write number: 126 Temperature: 1.200000 Total energy: -154.525228 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -154.525228 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -154.808817 (E_RNA) where: Base-Base interactions energy: -95.568 where: short stacking energy: -42.765 Base-Backbone interact. energy: -0.715 local terms energy: -58.525602 where: bonds (distance) C4'-P energy: -9.044 bonds (distance) P-C4' energy: -15.904 flat angles C4'-P-C4' energy: -13.116 flat angles P-C4'-P energy: -10.658 tors. eta vs tors. theta energy: -9.804 Dist. restrs. and SS energy: 0.284 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 126 Temperature: 1.250000 Total energy: -178.125488 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -178.125488 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -178.181977 (E_RNA) where: Base-Base interactions energy: -120.432 where: short stacking energy: -56.243 Base-Backbone interact. energy: -0.341 local terms energy: -57.409699 where: bonds (distance) C4'-P energy: -12.043 bonds (distance) P-C4' energy: -13.579 flat angles C4'-P-C4' energy: -14.007 flat angles P-C4'-P energy: -6.702 tors. eta vs tors. theta energy: -11.079 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: 8 ===================================== Write number: 126 Temperature: 1.300000 Total energy: -174.004090 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -174.004090 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -174.282533 (E_RNA) where: Base-Base interactions energy: -111.640 where: short stacking energy: -58.387 Base-Backbone interact. energy: -0.460 local terms energy: -62.181836 where: bonds (distance) C4'-P energy: -10.960 bonds (distance) P-C4' energy: -13.108 flat angles C4'-P-C4' energy: -10.932 flat angles P-C4'-P energy: -9.602 tors. eta vs tors. theta energy: -17.580 Dist. restrs. and SS energy: 0.278 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 126 Temperature: 1.350000 Total energy: -158.775343 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -158.775343 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -158.837397 (E_RNA) where: Base-Base interactions energy: -102.868 where: short stacking energy: -45.261 Base-Backbone interact. energy: -0.118 local terms energy: -55.851685 where: bonds (distance) C4'-P energy: -14.558 bonds (distance) P-C4' energy: -12.812 flat angles C4'-P-C4' energy: -11.310 flat angles P-C4'-P energy: -11.198 tors. eta vs tors. theta energy: -5.974 Dist. restrs. and SS energy: 0.062 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 127 Temperature: 0.900000 Total energy: -243.831735 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -243.831735 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -244.244146 (E_RNA) where: Base-Base interactions energy: -159.648 where: short stacking energy: -73.530 Base-Backbone interact. energy: -0.792 local terms energy: -83.804542 where: bonds (distance) C4'-P energy: -17.910 bonds (distance) P-C4' energy: -18.866 flat angles C4'-P-C4' energy: -15.993 flat angles P-C4'-P energy: -9.391 tors. eta vs tors. theta energy: -21.644 Dist. restrs. and SS energy: 0.412 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 127 Temperature: 0.950000 Total energy: -238.369870 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -238.369870 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -239.004685 (E_RNA) where: Base-Base interactions energy: -161.752 where: short stacking energy: -67.461 Base-Backbone interact. energy: 0.684 local terms energy: -77.936459 where: bonds (distance) C4'-P energy: -13.322 bonds (distance) P-C4' energy: -18.662 flat angles C4'-P-C4' energy: -17.453 flat angles P-C4'-P energy: -9.600 tors. eta vs tors. theta energy: -18.899 Dist. restrs. and SS energy: 0.635 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 127 Temperature: 1.000000 Total energy: -233.075013 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -233.075013 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -233.309282 (E_RNA) where: Base-Base interactions energy: -158.401 where: short stacking energy: -62.445 Base-Backbone interact. energy: -0.385 local terms energy: -74.523289 where: bonds (distance) C4'-P energy: -10.739 bonds (distance) P-C4' energy: -14.902 flat angles C4'-P-C4' energy: -13.507 flat angles P-C4'-P energy: -14.677 tors. eta vs tors. theta energy: -20.698 Dist. restrs. and SS energy: 0.234 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 127 Temperature: 1.050000 Total energy: -231.384231 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -231.384231 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -231.709712 (E_RNA) where: Base-Base interactions energy: -154.083 where: short stacking energy: -66.838 Base-Backbone interact. energy: -0.495 local terms energy: -77.131830 where: bonds (distance) C4'-P energy: -15.313 bonds (distance) P-C4' energy: -16.459 flat angles C4'-P-C4' energy: -15.834 flat angles P-C4'-P energy: -8.894 tors. eta vs tors. theta energy: -20.631 Dist. restrs. and SS energy: 0.325 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 127 Temperature: 1.100000 Total energy: -204.888710 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -204.888710 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -205.207022 (E_RNA) where: Base-Base interactions energy: -132.410 where: short stacking energy: -51.367 Base-Backbone interact. energy: -0.072 local terms energy: -72.724282 where: bonds (distance) C4'-P energy: -14.515 bonds (distance) P-C4' energy: -12.808 flat angles C4'-P-C4' energy: -15.504 flat angles P-C4'-P energy: -11.235 tors. eta vs tors. theta energy: -18.662 Dist. restrs. and SS energy: 0.318 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 127 Temperature: 1.150000 Total energy: -169.418225 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -169.418225 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -169.421275 (E_RNA) where: Base-Base interactions energy: -110.408 where: short stacking energy: -46.980 Base-Backbone interact. energy: -0.001 local terms energy: -59.011896 where: bonds (distance) C4'-P energy: -12.498 bonds (distance) P-C4' energy: -14.678 flat angles C4'-P-C4' energy: -11.599 flat angles P-C4'-P energy: -8.974 tors. eta vs tors. theta energy: -11.262 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: 10 ===================================== Write number: 127 Temperature: 1.200000 Total energy: -171.066435 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -171.066435 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -171.074568 (E_RNA) where: Base-Base interactions energy: -100.478 where: short stacking energy: -48.845 Base-Backbone interact. energy: -0.815 local terms energy: -69.781549 where: bonds (distance) C4'-P energy: -10.956 bonds (distance) P-C4' energy: -15.221 flat angles C4'-P-C4' energy: -17.591 flat angles P-C4'-P energy: -11.880 tors. eta vs tors. theta energy: -14.135 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: 8 ===================================== Write number: 127 Temperature: 1.250000 Total energy: -174.843208 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -174.843208 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -174.899603 (E_RNA) where: Base-Base interactions energy: -108.178 where: short stacking energy: -43.751 Base-Backbone interact. energy: 0.682 local terms energy: -67.403816 where: bonds (distance) C4'-P energy: -15.499 bonds (distance) P-C4' energy: -14.961 flat angles C4'-P-C4' energy: -14.920 flat angles P-C4'-P energy: -10.448 tors. eta vs tors. theta energy: -11.575 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: 4 ===================================== Write number: 127 Temperature: 1.300000 Total energy: -187.149193 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -187.149193 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -187.163272 (E_RNA) where: Base-Base interactions energy: -121.425 where: short stacking energy: -54.844 Base-Backbone interact. energy: -1.601 local terms energy: -64.137174 where: bonds (distance) C4'-P energy: -11.485 bonds (distance) P-C4' energy: -15.306 flat angles C4'-P-C4' energy: -15.672 flat angles P-C4'-P energy: -9.401 tors. eta vs tors. theta energy: -12.272 Dist. restrs. and SS energy: 0.014 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 127 Temperature: 1.350000 Total energy: -152.408455 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -152.408455 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -152.545705 (E_RNA) where: Base-Base interactions energy: -91.238 where: short stacking energy: -47.700 Base-Backbone interact. energy: -0.156 local terms energy: -61.151671 where: bonds (distance) C4'-P energy: -13.489 bonds (distance) P-C4' energy: -14.708 flat angles C4'-P-C4' energy: -10.950 flat angles P-C4'-P energy: -9.223 tors. eta vs tors. theta energy: -12.781 Dist. restrs. and SS energy: 0.137 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 128 Temperature: 0.900000 Total energy: -244.708428 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -244.708428 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -244.754146 (E_RNA) where: Base-Base interactions energy: -161.576 where: short stacking energy: -66.620 Base-Backbone interact. energy: -0.007 local terms energy: -83.171332 where: bonds (distance) C4'-P energy: -15.474 bonds (distance) P-C4' energy: -17.349 flat angles C4'-P-C4' energy: -17.711 flat angles P-C4'-P energy: -10.219 tors. eta vs tors. theta energy: -22.417 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: 9 ===================================== Write number: 128 Temperature: 0.950000 Total energy: -238.451623 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -238.451623 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -238.474700 (E_RNA) where: Base-Base interactions energy: -153.416 where: short stacking energy: -74.326 Base-Backbone interact. energy: -0.545 local terms energy: -84.513845 where: bonds (distance) C4'-P energy: -16.203 bonds (distance) P-C4' energy: -17.101 flat angles C4'-P-C4' energy: -17.970 flat angles P-C4'-P energy: -12.437 tors. eta vs tors. theta energy: -20.802 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: 7 ===================================== Write number: 128 Temperature: 1.000000 Total energy: -224.273682 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -224.273682 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -224.521541 (E_RNA) where: Base-Base interactions energy: -156.242 where: short stacking energy: -67.599 Base-Backbone interact. energy: -0.049 local terms energy: -68.230402 where: bonds (distance) C4'-P energy: -14.121 bonds (distance) P-C4' energy: -13.480 flat angles C4'-P-C4' energy: -12.133 flat angles P-C4'-P energy: -8.999 tors. eta vs tors. theta energy: -19.497 Dist. restrs. and SS energy: 0.248 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 128 Temperature: 1.050000 Total energy: -224.770940 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -224.770940 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -225.035678 (E_RNA) where: Base-Base interactions energy: -147.959 where: short stacking energy: -64.304 Base-Backbone interact. energy: -0.002 local terms energy: -77.074649 where: bonds (distance) C4'-P energy: -17.389 bonds (distance) P-C4' energy: -13.934 flat angles C4'-P-C4' energy: -14.547 flat angles P-C4'-P energy: -9.550 tors. eta vs tors. theta energy: -21.655 Dist. restrs. and SS energy: 0.265 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 128 Temperature: 1.100000 Total energy: -205.078776 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -205.078776 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -205.185148 (E_RNA) where: Base-Base interactions energy: -130.945 where: short stacking energy: -60.483 Base-Backbone interact. energy: -0.444 local terms energy: -73.796130 where: bonds (distance) C4'-P energy: -15.616 bonds (distance) P-C4' energy: -14.093 flat angles C4'-P-C4' energy: -14.418 flat angles P-C4'-P energy: -11.367 tors. eta vs tors. theta energy: -18.302 Dist. restrs. and SS energy: 0.106 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 128 Temperature: 1.150000 Total energy: -189.074871 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -189.074871 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -189.074871 (E_RNA) where: Base-Base interactions energy: -122.827 where: short stacking energy: -62.153 Base-Backbone interact. energy: 0.069 local terms energy: -66.316467 where: bonds (distance) C4'-P energy: -14.955 bonds (distance) P-C4' energy: -16.800 flat angles C4'-P-C4' energy: -12.128 flat angles P-C4'-P energy: -9.569 tors. eta vs tors. theta energy: -12.864 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: 7, replica: 10 ===================================== Write number: 128 Temperature: 1.200000 Total energy: -178.007851 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -178.007851 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -178.335569 (E_RNA) where: Base-Base interactions energy: -115.199 where: short stacking energy: -57.223 Base-Backbone interact. energy: 0.103 local terms energy: -63.239170 where: bonds (distance) C4'-P energy: -10.877 bonds (distance) P-C4' energy: -16.833 flat angles C4'-P-C4' energy: -13.401 flat angles P-C4'-P energy: -10.350 tors. eta vs tors. theta energy: -11.779 Dist. restrs. and SS energy: 0.328 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 128 Temperature: 1.250000 Total energy: -164.227009 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -164.227009 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -164.241366 (E_RNA) where: Base-Base interactions energy: -107.264 where: short stacking energy: -46.919 Base-Backbone interact. energy: -0.067 local terms energy: -56.910028 where: bonds (distance) C4'-P energy: -12.698 bonds (distance) P-C4' energy: -10.269 flat angles C4'-P-C4' energy: -12.383 flat angles P-C4'-P energy: -12.520 tors. eta vs tors. theta energy: -9.040 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: 9, replica: 3 ===================================== Write number: 128 Temperature: 1.300000 Total energy: -171.168796 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -171.168796 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -171.168796 (E_RNA) where: Base-Base interactions energy: -108.024 where: short stacking energy: -47.514 Base-Backbone interact. energy: -0.628 local terms energy: -62.516808 where: bonds (distance) C4'-P energy: -14.569 bonds (distance) P-C4' energy: -17.713 flat angles C4'-P-C4' energy: -10.195 flat angles P-C4'-P energy: -10.760 tors. eta vs tors. theta energy: -9.280 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 128 Temperature: 1.350000 Total energy: -171.380766 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -171.380766 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -171.505478 (E_RNA) where: Base-Base interactions energy: -107.418 where: short stacking energy: -46.101 Base-Backbone interact. energy: -0.200 local terms energy: -63.886649 where: bonds (distance) C4'-P energy: -11.070 bonds (distance) P-C4' energy: -15.649 flat angles C4'-P-C4' energy: -14.215 flat angles P-C4'-P energy: -8.088 tors. eta vs tors. theta energy: -14.864 Dist. restrs. and SS energy: 0.125 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 129 Temperature: 0.900000 Total energy: -249.030351 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -249.030351 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -249.346460 (E_RNA) where: Base-Base interactions energy: -164.119 where: short stacking energy: -69.431 Base-Backbone interact. energy: -0.071 local terms energy: -85.156991 where: bonds (distance) C4'-P energy: -13.705 bonds (distance) P-C4' energy: -17.514 flat angles C4'-P-C4' energy: -18.929 flat angles P-C4'-P energy: -13.332 tors. eta vs tors. theta energy: -21.677 Dist. restrs. and SS energy: 0.316 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 129 Temperature: 0.950000 Total energy: -232.366213 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -232.366213 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -232.660701 (E_RNA) where: Base-Base interactions energy: -156.053 where: short stacking energy: -70.915 Base-Backbone interact. energy: -0.131 local terms energy: -76.477066 where: bonds (distance) C4'-P energy: -12.180 bonds (distance) P-C4' energy: -18.644 flat angles C4'-P-C4' energy: -13.981 flat angles P-C4'-P energy: -12.254 tors. eta vs tors. theta energy: -19.418 Dist. restrs. and SS energy: 0.294 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 129 Temperature: 1.000000 Total energy: -222.510335 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -222.510335 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -222.706942 (E_RNA) where: Base-Base interactions energy: -147.493 where: short stacking energy: -78.798 Base-Backbone interact. energy: -0.316 local terms energy: -74.898148 where: bonds (distance) C4'-P energy: -13.137 bonds (distance) P-C4' energy: -9.444 flat angles C4'-P-C4' energy: -16.436 flat angles P-C4'-P energy: -13.764 tors. eta vs tors. theta energy: -22.117 Dist. restrs. and SS energy: 0.197 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 129 Temperature: 1.050000 Total energy: -232.067154 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -232.067154 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -232.397005 (E_RNA) where: Base-Base interactions energy: -146.657 where: short stacking energy: -65.407 Base-Backbone interact. energy: -3.000 local terms energy: -82.740002 where: bonds (distance) C4'-P energy: -17.749 bonds (distance) P-C4' energy: -16.119 flat angles C4'-P-C4' energy: -16.431 flat angles P-C4'-P energy: -12.170 tors. eta vs tors. theta energy: -20.272 Dist. restrs. and SS energy: 0.330 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 129 Temperature: 1.100000 Total energy: -204.718162 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -204.718162 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -204.718162 (E_RNA) where: Base-Base interactions energy: -127.287 where: short stacking energy: -66.748 Base-Backbone interact. energy: -0.611 local terms energy: -76.820038 where: bonds (distance) C4'-P energy: -11.894 bonds (distance) P-C4' energy: -12.651 flat angles C4'-P-C4' energy: -17.036 flat angles P-C4'-P energy: -12.000 tors. eta vs tors. theta energy: -23.239 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 129 Temperature: 1.150000 Total energy: -193.892404 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -193.892404 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -193.958595 (E_RNA) where: Base-Base interactions energy: -133.272 where: short stacking energy: -55.205 Base-Backbone interact. energy: 0.436 local terms energy: -61.122451 where: bonds (distance) C4'-P energy: -12.835 bonds (distance) P-C4' energy: -12.899 flat angles C4'-P-C4' energy: -15.434 flat angles P-C4'-P energy: -8.219 tors. eta vs tors. theta energy: -11.734 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: 10 ===================================== Write number: 129 Temperature: 1.200000 Total energy: -183.188445 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -183.188445 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -183.252765 (E_RNA) where: Base-Base interactions energy: -118.890 where: short stacking energy: -56.053 Base-Backbone interact. energy: -0.499 local terms energy: -63.863778 where: bonds (distance) C4'-P energy: -14.743 bonds (distance) P-C4' energy: -10.568 flat angles C4'-P-C4' energy: -16.381 flat angles P-C4'-P energy: -9.035 tors. eta vs tors. theta energy: -13.137 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: 3 ===================================== Write number: 129 Temperature: 1.250000 Total energy: -164.236925 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -164.236925 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -164.367642 (E_RNA) where: Base-Base interactions energy: -93.914 where: short stacking energy: -45.262 Base-Backbone interact. energy: -0.127 local terms energy: -70.326789 where: bonds (distance) C4'-P energy: -16.577 bonds (distance) P-C4' energy: -15.790 flat angles C4'-P-C4' energy: -15.673 flat angles P-C4'-P energy: -12.395 tors. eta vs tors. theta energy: -9.892 Dist. restrs. and SS energy: 0.131 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 129 Temperature: 1.300000 Total energy: -163.591640 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -163.591640 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -163.665888 (E_RNA) where: Base-Base interactions energy: -97.431 where: short stacking energy: -40.774 Base-Backbone interact. energy: 0.569 local terms energy: -66.803650 where: bonds (distance) C4'-P energy: -11.255 bonds (distance) P-C4' energy: -14.290 flat angles C4'-P-C4' energy: -18.066 flat angles P-C4'-P energy: -12.454 tors. eta vs tors. theta energy: -10.738 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: 10, replica: 4 ===================================== Write number: 129 Temperature: 1.350000 Total energy: -153.584870 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -153.584870 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -153.638829 (E_RNA) where: Base-Base interactions energy: -92.275 where: short stacking energy: -43.606 Base-Backbone interact. energy: -0.146 local terms energy: -61.218410 where: bonds (distance) C4'-P energy: -14.117 bonds (distance) P-C4' energy: -12.469 flat angles C4'-P-C4' energy: -16.244 flat angles P-C4'-P energy: -4.928 tors. eta vs tors. theta energy: -13.461 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: 1, replica: 6 ===================================== Write number: 130 Temperature: 0.900000 Total energy: -242.854721 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -242.854721 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -243.091209 (E_RNA) where: Base-Base interactions energy: -162.821 where: short stacking energy: -74.547 Base-Backbone interact. energy: -0.008 local terms energy: -80.262567 where: bonds (distance) C4'-P energy: -17.090 bonds (distance) P-C4' energy: -15.931 flat angles C4'-P-C4' energy: -13.723 flat angles P-C4'-P energy: -9.296 tors. eta vs tors. theta energy: -24.223 Dist. restrs. and SS energy: 0.236 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 130 Temperature: 0.950000 Total energy: -233.696181 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -233.696181 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -234.029513 (E_RNA) where: Base-Base interactions energy: -156.215 where: short stacking energy: -73.089 Base-Backbone interact. energy: -0.935 local terms energy: -76.879361 where: bonds (distance) C4'-P energy: -15.413 bonds (distance) P-C4' energy: -14.936 flat angles C4'-P-C4' energy: -15.316 flat angles P-C4'-P energy: -10.410 tors. eta vs tors. theta energy: -20.805 Dist. restrs. and SS energy: 0.333 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 130 Temperature: 1.000000 Total energy: -220.925148 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -220.925148 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -221.165431 (E_RNA) where: Base-Base interactions energy: -143.570 where: short stacking energy: -60.297 Base-Backbone interact. energy: -1.580 local terms energy: -76.014804 where: bonds (distance) C4'-P energy: -15.119 bonds (distance) P-C4' energy: -14.805 flat angles C4'-P-C4' energy: -15.997 flat angles P-C4'-P energy: -12.082 tors. eta vs tors. theta energy: -18.011 Dist. restrs. and SS energy: 0.240 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 130 Temperature: 1.050000 Total energy: -211.853012 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -211.853012 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -211.893530 (E_RNA) where: Base-Base interactions energy: -137.942 where: short stacking energy: -61.668 Base-Backbone interact. energy: -0.223 local terms energy: -73.729065 where: bonds (distance) C4'-P energy: -13.700 bonds (distance) P-C4' energy: -16.466 flat angles C4'-P-C4' energy: -17.485 flat angles P-C4'-P energy: -11.356 tors. eta vs tors. theta energy: -14.722 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: 2 ===================================== Write number: 130 Temperature: 1.100000 Total energy: -200.749717 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -200.749717 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -200.761207 (E_RNA) where: Base-Base interactions energy: -129.028 where: short stacking energy: -61.371 Base-Backbone interact. energy: 0.077 local terms energy: -71.810421 where: bonds (distance) C4'-P energy: -14.276 bonds (distance) P-C4' energy: -16.490 flat angles C4'-P-C4' energy: -15.241 flat angles P-C4'-P energy: -11.789 tors. eta vs tors. theta energy: -14.013 Dist. restrs. and SS energy: 0.011 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 130 Temperature: 1.150000 Total energy: -211.695248 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -211.695248 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -211.726146 (E_RNA) where: Base-Base interactions energy: -142.421 where: short stacking energy: -55.666 Base-Backbone interact. energy: -0.284 local terms energy: -69.021503 where: bonds (distance) C4'-P energy: -15.546 bonds (distance) P-C4' energy: -14.515 flat angles C4'-P-C4' energy: -16.833 flat angles P-C4'-P energy: -6.500 tors. eta vs tors. theta energy: -15.628 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: 3 ===================================== Write number: 130 Temperature: 1.200000 Total energy: -166.075616 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -166.075616 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -166.087837 (E_RNA) where: Base-Base interactions energy: -97.979 where: short stacking energy: -49.819 Base-Backbone interact. energy: 0.091 local terms energy: -68.199856 where: bonds (distance) C4'-P energy: -15.864 bonds (distance) P-C4' energy: -15.456 flat angles C4'-P-C4' energy: -12.953 flat angles P-C4'-P energy: -9.209 tors. eta vs tors. theta energy: -14.718 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: 8, replica: 10 ===================================== Write number: 130 Temperature: 1.250000 Total energy: -184.981587 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -184.981587 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -184.981587 (E_RNA) where: Base-Base interactions energy: -123.197 where: short stacking energy: -56.707 Base-Backbone interact. energy: 0.621 local terms energy: -62.406024 where: bonds (distance) C4'-P energy: -15.872 bonds (distance) P-C4' energy: -16.597 flat angles C4'-P-C4' energy: -10.348 flat angles P-C4'-P energy: -11.756 tors. eta vs tors. theta energy: -7.833 Dist. restrs. and SS energy: 0.000 (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: 130 Temperature: 1.300000 Total energy: -159.901369 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -159.901369 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -159.904178 (E_RNA) where: Base-Base interactions energy: -99.208 where: short stacking energy: -44.952 Base-Backbone interact. energy: -0.233 local terms energy: -60.462468 where: bonds (distance) C4'-P energy: -15.609 bonds (distance) P-C4' energy: -18.290 flat angles C4'-P-C4' energy: -12.891 flat angles P-C4'-P energy: -5.142 tors. eta vs tors. theta energy: -8.530 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: 8 ===================================== Write number: 130 Temperature: 1.350000 Total energy: -167.172061 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -167.172061 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -167.519006 (E_RNA) where: Base-Base interactions energy: -108.213 where: short stacking energy: -39.241 Base-Backbone interact. energy: 1.310 local terms energy: -60.615599 where: bonds (distance) C4'-P energy: -10.470 bonds (distance) P-C4' energy: -17.802 flat angles C4'-P-C4' energy: -12.087 flat angles P-C4'-P energy: -8.630 tors. eta vs tors. theta energy: -11.627 Dist. restrs. and SS energy: 0.347 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 131 Temperature: 0.900000 Total energy: -234.527824 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -234.527824 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -234.743327 (E_RNA) where: Base-Base interactions energy: -169.316 where: short stacking energy: -76.215 Base-Backbone interact. energy: -0.043 local terms energy: -65.384367 where: bonds (distance) C4'-P energy: -10.661 bonds (distance) P-C4' energy: -11.892 flat angles C4'-P-C4' energy: -10.873 flat angles P-C4'-P energy: -9.451 tors. eta vs tors. theta energy: -22.507 Dist. restrs. and SS energy: 0.216 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 131 Temperature: 0.950000 Total energy: -245.301935 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -245.301935 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -245.603794 (E_RNA) where: Base-Base interactions energy: -157.624 where: short stacking energy: -71.728 Base-Backbone interact. energy: -0.310 local terms energy: -87.669978 where: bonds (distance) C4'-P energy: -17.170 bonds (distance) P-C4' energy: -16.410 flat angles C4'-P-C4' energy: -18.305 flat angles P-C4'-P energy: -11.718 tors. eta vs tors. theta energy: -24.067 Dist. restrs. and SS energy: 0.302 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 131 Temperature: 1.000000 Total energy: -242.186071 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -242.186071 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -242.228514 (E_RNA) where: Base-Base interactions energy: -165.236 where: short stacking energy: -78.320 Base-Backbone interact. energy: 2.089 local terms energy: -79.081728 where: bonds (distance) C4'-P energy: -13.567 bonds (distance) P-C4' energy: -12.007 flat angles C4'-P-C4' energy: -18.687 flat angles P-C4'-P energy: -12.575 tors. eta vs tors. theta energy: -22.246 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: 9 ===================================== Write number: 131 Temperature: 1.050000 Total energy: -211.805981 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -211.805981 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -211.805981 (E_RNA) where: Base-Base interactions energy: -136.411 where: short stacking energy: -71.906 Base-Backbone interact. energy: -0.370 local terms energy: -75.024475 where: bonds (distance) C4'-P energy: -17.968 bonds (distance) P-C4' energy: -14.902 flat angles C4'-P-C4' energy: -17.306 flat angles P-C4'-P energy: -5.614 tors. eta vs tors. theta energy: -19.235 Dist. restrs. and SS energy: 0.000 (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: 131 Temperature: 1.100000 Total energy: -227.262523 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -227.262523 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -227.595039 (E_RNA) where: Base-Base interactions energy: -148.944 where: short stacking energy: -64.799 Base-Backbone interact. energy: -0.157 local terms energy: -78.494639 where: bonds (distance) C4'-P energy: -14.159 bonds (distance) P-C4' energy: -16.663 flat angles C4'-P-C4' energy: -16.395 flat angles P-C4'-P energy: -9.855 tors. eta vs tors. theta energy: -21.423 Dist. restrs. and SS energy: 0.333 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 131 Temperature: 1.150000 Total energy: -213.547577 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -213.547577 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -213.692978 (E_RNA) where: Base-Base interactions energy: -142.154 where: short stacking energy: -67.933 Base-Backbone interact. energy: 0.003 local terms energy: -71.541476 where: bonds (distance) C4'-P energy: -14.436 bonds (distance) P-C4' energy: -12.990 flat angles C4'-P-C4' energy: -14.289 flat angles P-C4'-P energy: -10.853 tors. eta vs tors. theta energy: -18.975 Dist. restrs. and SS energy: 0.145 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 131 Temperature: 1.200000 Total energy: -168.100664 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -168.100664 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -168.366588 (E_RNA) where: Base-Base interactions energy: -104.968 where: short stacking energy: -51.141 Base-Backbone interact. energy: -0.191 local terms energy: -63.207014 where: bonds (distance) C4'-P energy: -9.726 bonds (distance) P-C4' energy: -17.656 flat angles C4'-P-C4' energy: -11.083 flat angles P-C4'-P energy: -10.034 tors. eta vs tors. theta energy: -14.708 Dist. restrs. and SS energy: 0.266 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 131 Temperature: 1.250000 Total energy: -183.160884 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -183.160884 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -183.345029 (E_RNA) where: Base-Base interactions energy: -123.047 where: short stacking energy: -57.098 Base-Backbone interact. energy: -0.312 local terms energy: -59.985351 where: bonds (distance) C4'-P energy: -17.543 bonds (distance) P-C4' energy: -13.238 flat angles C4'-P-C4' energy: -12.510 flat angles P-C4'-P energy: -3.711 tors. eta vs tors. theta energy: -12.984 Dist. restrs. and SS energy: 0.184 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 131 Temperature: 1.300000 Total energy: -166.778811 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -166.778811 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -166.891433 (E_RNA) where: Base-Base interactions energy: -103.390 where: short stacking energy: -46.989 Base-Backbone interact. energy: -0.270 local terms energy: -63.232280 where: bonds (distance) C4'-P energy: -15.394 bonds (distance) P-C4' energy: -15.680 flat angles C4'-P-C4' energy: -13.812 flat angles P-C4'-P energy: -6.172 tors. eta vs tors. theta energy: -12.173 Dist. restrs. and SS energy: 0.113 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 131 Temperature: 1.350000 Total energy: -155.546649 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -155.546649 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -155.600929 (E_RNA) where: Base-Base interactions energy: -99.081 where: short stacking energy: -37.356 Base-Backbone interact. energy: -0.702 local terms energy: -55.817854 where: bonds (distance) C4'-P energy: -15.874 bonds (distance) P-C4' energy: -13.014 flat angles C4'-P-C4' energy: -11.445 flat angles P-C4'-P energy: -7.360 tors. eta vs tors. theta energy: -8.124 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: 1, replica: 5 ===================================== Write number: 132 Temperature: 0.900000 Total energy: -249.621854 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -249.621854 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -249.889701 (E_RNA) where: Base-Base interactions energy: -161.762 where: short stacking energy: -72.919 Base-Backbone interact. energy: -0.007 local terms energy: -88.120709 where: bonds (distance) C4'-P energy: -16.159 bonds (distance) P-C4' energy: -16.319 flat angles C4'-P-C4' energy: -19.507 flat angles P-C4'-P energy: -13.141 tors. eta vs tors. theta energy: -22.994 Dist. restrs. and SS energy: 0.268 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 132 Temperature: 0.950000 Total energy: -244.775486 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -244.775486 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -245.118424 (E_RNA) where: Base-Base interactions energy: -167.679 where: short stacking energy: -70.935 Base-Backbone interact. energy: -0.097 local terms energy: -77.342870 where: bonds (distance) C4'-P energy: -11.667 bonds (distance) P-C4' energy: -12.645 flat angles C4'-P-C4' energy: -19.275 flat angles P-C4'-P energy: -10.074 tors. eta vs tors. theta energy: -23.682 Dist. restrs. and SS energy: 0.343 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 132 Temperature: 1.000000 Total energy: -234.467310 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -234.467310 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -235.207084 (E_RNA) where: Base-Base interactions energy: -147.553 where: short stacking energy: -60.290 Base-Backbone interact. energy: -0.024 local terms energy: -87.630156 where: bonds (distance) C4'-P energy: -16.619 bonds (distance) P-C4' energy: -16.924 flat angles C4'-P-C4' energy: -18.921 flat angles P-C4'-P energy: -13.927 tors. eta vs tors. theta energy: -21.238 Dist. restrs. and SS energy: 0.740 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 132 Temperature: 1.050000 Total energy: -219.505900 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -219.505900 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -219.609353 (E_RNA) where: Base-Base interactions energy: -148.916 where: short stacking energy: -66.242 Base-Backbone interact. energy: 0.283 local terms energy: -70.977018 where: bonds (distance) C4'-P energy: -12.144 bonds (distance) P-C4' energy: -16.470 flat angles C4'-P-C4' energy: -14.719 flat angles P-C4'-P energy: -10.615 tors. eta vs tors. theta energy: -17.030 Dist. restrs. and SS energy: 0.103 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 132 Temperature: 1.100000 Total energy: -215.289695 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -215.289695 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -215.510788 (E_RNA) where: Base-Base interactions energy: -148.548 where: short stacking energy: -68.692 Base-Backbone interact. energy: 1.008 local terms energy: -67.970288 where: bonds (distance) C4'-P energy: -12.769 bonds (distance) P-C4' energy: -14.046 flat angles C4'-P-C4' energy: -14.817 flat angles P-C4'-P energy: -9.651 tors. eta vs tors. theta energy: -16.687 Dist. restrs. and SS energy: 0.221 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 132 Temperature: 1.150000 Total energy: -212.639668 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -212.639668 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -212.758426 (E_RNA) where: Base-Base interactions energy: -147.821 where: short stacking energy: -59.325 Base-Backbone interact. energy: -0.018 local terms energy: -64.919825 where: bonds (distance) C4'-P energy: -8.716 bonds (distance) P-C4' energy: -15.021 flat angles C4'-P-C4' energy: -14.489 flat angles P-C4'-P energy: -6.292 tors. eta vs tors. theta energy: -20.401 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: 7, replica: 4 ===================================== Write number: 132 Temperature: 1.200000 Total energy: -173.563799 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -173.563799 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -173.566977 (E_RNA) where: Base-Base interactions energy: -106.757 where: short stacking energy: -57.482 Base-Backbone interact. energy: 0.052 local terms energy: -66.861562 where: bonds (distance) C4'-P energy: -14.853 bonds (distance) P-C4' energy: -14.962 flat angles C4'-P-C4' energy: -11.720 flat angles P-C4'-P energy: -9.617 tors. eta vs tors. theta energy: -15.709 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: 8, replica: 3 ===================================== Write number: 132 Temperature: 1.250000 Total energy: -167.422100 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -167.422100 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -167.493639 (E_RNA) where: Base-Base interactions energy: -109.657 where: short stacking energy: -41.526 Base-Backbone interact. energy: -0.861 local terms energy: -56.975424 where: bonds (distance) C4'-P energy: -14.155 bonds (distance) P-C4' energy: -12.660 flat angles C4'-P-C4' energy: -14.444 flat angles P-C4'-P energy: -4.785 tors. eta vs tors. theta energy: -10.932 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: 8 ===================================== Write number: 132 Temperature: 1.300000 Total energy: -191.126986 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -191.126986 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -191.156615 (E_RNA) where: Base-Base interactions energy: -119.312 where: short stacking energy: -53.079 Base-Backbone interact. energy: -0.167 local terms energy: -71.677965 where: bonds (distance) C4'-P energy: -15.410 bonds (distance) P-C4' energy: -17.904 flat angles C4'-P-C4' energy: -14.837 flat angles P-C4'-P energy: -9.152 tors. eta vs tors. theta energy: -14.376 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: 10 ===================================== Write number: 132 Temperature: 1.350000 Total energy: -178.666622 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -178.666622 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -178.770935 (E_RNA) where: Base-Base interactions energy: -113.321 where: short stacking energy: -59.503 Base-Backbone interact. energy: -0.054 local terms energy: -65.395931 where: bonds (distance) C4'-P energy: -11.265 bonds (distance) P-C4' energy: -13.110 flat angles C4'-P-C4' energy: -9.396 flat angles P-C4'-P energy: -10.676 tors. eta vs tors. theta energy: -20.949 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: 1, replica: 5 ===================================== Write number: 133 Temperature: 0.900000 Total energy: -247.070171 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -247.070171 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -247.736901 (E_RNA) where: Base-Base interactions energy: -172.984 where: short stacking energy: -71.014 Base-Backbone interact. energy: -0.292 local terms energy: -74.460525 where: bonds (distance) C4'-P energy: -14.801 bonds (distance) P-C4' energy: -11.601 flat angles C4'-P-C4' energy: -14.109 flat angles P-C4'-P energy: -14.000 tors. eta vs tors. theta energy: -19.950 Dist. restrs. and SS energy: 0.667 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 133 Temperature: 0.950000 Total energy: -248.957910 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -248.957910 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -249.360106 (E_RNA) where: Base-Base interactions energy: -173.717 where: short stacking energy: -71.190 Base-Backbone interact. energy: -0.586 local terms energy: -75.057501 where: bonds (distance) C4'-P energy: -15.008 bonds (distance) P-C4' energy: -15.927 flat angles C4'-P-C4' energy: -15.163 flat angles P-C4'-P energy: -9.756 tors. eta vs tors. theta energy: -19.204 Dist. restrs. and SS energy: 0.402 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 133 Temperature: 1.000000 Total energy: -233.822245 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -233.822245 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -234.123515 (E_RNA) where: Base-Base interactions energy: -158.255 where: short stacking energy: -66.769 Base-Backbone interact. energy: -0.056 local terms energy: -75.812833 where: bonds (distance) C4'-P energy: -13.465 bonds (distance) P-C4' energy: -14.027 flat angles C4'-P-C4' energy: -14.944 flat angles P-C4'-P energy: -10.953 tors. eta vs tors. theta energy: -22.424 Dist. restrs. and SS energy: 0.301 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 133 Temperature: 1.050000 Total energy: -228.826390 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -228.826390 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -228.826390 (E_RNA) where: Base-Base interactions energy: -151.538 where: short stacking energy: -67.819 Base-Backbone interact. energy: -0.133 local terms energy: -77.155664 where: bonds (distance) C4'-P energy: -15.636 bonds (distance) P-C4' energy: -14.653 flat angles C4'-P-C4' energy: -14.071 flat angles P-C4'-P energy: -12.276 tors. eta vs tors. theta energy: -20.519 Dist. restrs. and SS energy: 0.000 (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: 133 Temperature: 1.100000 Total energy: -209.251468 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -209.251468 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -209.279474 (E_RNA) where: Base-Base interactions energy: -133.713 where: short stacking energy: -69.657 Base-Backbone interact. energy: -0.883 local terms energy: -74.682600 where: bonds (distance) C4'-P energy: -16.646 bonds (distance) P-C4' energy: -15.709 flat angles C4'-P-C4' energy: -12.752 flat angles P-C4'-P energy: -8.724 tors. eta vs tors. theta energy: -20.851 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: 2 ===================================== Write number: 133 Temperature: 1.150000 Total energy: -203.617300 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -203.617300 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -203.618596 (E_RNA) where: Base-Base interactions energy: -132.842 where: short stacking energy: -70.546 Base-Backbone interact. energy: -0.025 local terms energy: -70.751894 where: bonds (distance) C4'-P energy: -11.899 bonds (distance) P-C4' energy: -15.167 flat angles C4'-P-C4' energy: -17.637 flat angles P-C4'-P energy: -7.982 tors. eta vs tors. theta energy: -18.067 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: 4 ===================================== Write number: 133 Temperature: 1.200000 Total energy: -168.653915 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -168.653915 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -168.673214 (E_RNA) where: Base-Base interactions energy: -119.536 where: short stacking energy: -52.919 Base-Backbone interact. energy: -0.390 local terms energy: -48.747586 where: bonds (distance) C4'-P energy: -4.786 bonds (distance) P-C4' energy: -11.287 flat angles C4'-P-C4' energy: -14.166 flat angles P-C4'-P energy: -7.380 tors. eta vs tors. theta energy: -11.128 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: 8 ===================================== Write number: 133 Temperature: 1.250000 Total energy: -178.883499 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -178.883499 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -178.883499 (E_RNA) where: Base-Base interactions energy: -113.767 where: short stacking energy: -45.239 Base-Backbone interact. energy: 1.663 local terms energy: -66.779086 where: bonds (distance) C4'-P energy: -12.793 bonds (distance) P-C4' energy: -14.686 flat angles C4'-P-C4' energy: -15.332 flat angles P-C4'-P energy: -10.605 tors. eta vs tors. theta energy: -13.363 Dist. restrs. and SS energy: 0.000 (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: 133 Temperature: 1.300000 Total energy: -162.588281 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -162.588281 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -162.645230 (E_RNA) where: Base-Base interactions energy: -105.167 where: short stacking energy: -57.036 Base-Backbone interact. energy: -0.007 local terms energy: -57.470800 where: bonds (distance) C4'-P energy: -10.387 bonds (distance) P-C4' energy: -12.320 flat angles C4'-P-C4' energy: -16.404 flat angles P-C4'-P energy: -5.996 tors. eta vs tors. theta energy: -12.364 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: 133 Temperature: 1.350000 Total energy: -162.062895 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -162.062895 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -162.343912 (E_RNA) where: Base-Base interactions energy: -95.533 where: short stacking energy: -44.936 Base-Backbone interact. energy: -0.185 local terms energy: -66.626511 where: bonds (distance) C4'-P energy: -16.938 bonds (distance) P-C4' energy: -13.245 flat angles C4'-P-C4' energy: -13.569 flat angles P-C4'-P energy: -12.505 tors. eta vs tors. theta energy: -10.370 Dist. restrs. and SS energy: 0.281 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 134 Temperature: 0.900000 Total energy: -245.406210 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -245.406210 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -245.582987 (E_RNA) where: Base-Base interactions energy: -161.177 where: short stacking energy: -68.725 Base-Backbone interact. energy: -1.611 local terms energy: -82.795315 where: bonds (distance) C4'-P energy: -16.464 bonds (distance) P-C4' energy: -18.104 flat angles C4'-P-C4' energy: -16.797 flat angles P-C4'-P energy: -13.017 tors. eta vs tors. theta energy: -18.413 Dist. restrs. and SS energy: 0.177 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 134 Temperature: 0.950000 Total energy: -226.913882 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -226.913882 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -226.941574 (E_RNA) where: Base-Base interactions energy: -144.538 where: short stacking energy: -70.926 Base-Backbone interact. energy: -1.045 local terms energy: -81.358050 where: bonds (distance) C4'-P energy: -16.603 bonds (distance) P-C4' energy: -17.445 flat angles C4'-P-C4' energy: -14.985 flat angles P-C4'-P energy: -9.326 tors. eta vs tors. theta energy: -23.000 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: 134 Temperature: 1.000000 Total energy: -233.709902 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -233.709902 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -234.293819 (E_RNA) where: Base-Base interactions energy: -152.659 where: short stacking energy: -64.782 Base-Backbone interact. energy: -0.280 local terms energy: -81.354102 where: bonds (distance) C4'-P energy: -17.525 bonds (distance) P-C4' energy: -17.039 flat angles C4'-P-C4' energy: -16.817 flat angles P-C4'-P energy: -10.898 tors. eta vs tors. theta energy: -19.075 Dist. restrs. and SS energy: 0.584 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 134 Temperature: 1.050000 Total energy: -236.936984 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -236.936984 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -237.141767 (E_RNA) where: Base-Base interactions energy: -158.487 where: short stacking energy: -62.877 Base-Backbone interact. energy: -0.040 local terms energy: -78.614330 where: bonds (distance) C4'-P energy: -15.627 bonds (distance) P-C4' energy: -14.564 flat angles C4'-P-C4' energy: -18.085 flat angles P-C4'-P energy: -12.415 tors. eta vs tors. theta energy: -17.922 Dist. restrs. and SS energy: 0.205 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 134 Temperature: 1.100000 Total energy: -213.235799 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -213.235799 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -213.414520 (E_RNA) where: Base-Base interactions energy: -139.387 where: short stacking energy: -67.090 Base-Backbone interact. energy: -0.638 local terms energy: -73.389227 where: bonds (distance) C4'-P energy: -11.687 bonds (distance) P-C4' energy: -17.330 flat angles C4'-P-C4' energy: -15.933 flat angles P-C4'-P energy: -11.421 tors. eta vs tors. theta energy: -17.018 Dist. restrs. and SS energy: 0.179 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 134 Temperature: 1.150000 Total energy: -206.386012 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -206.386012 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -206.541629 (E_RNA) where: Base-Base interactions energy: -138.785 where: short stacking energy: -56.354 Base-Backbone interact. energy: -0.133 local terms energy: -67.623973 where: bonds (distance) C4'-P energy: -10.901 bonds (distance) P-C4' energy: -15.430 flat angles C4'-P-C4' energy: -14.028 flat angles P-C4'-P energy: -10.878 tors. eta vs tors. theta energy: -16.387 Dist. restrs. and SS energy: 0.156 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 134 Temperature: 1.200000 Total energy: -172.355329 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -172.355329 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -172.601090 (E_RNA) where: Base-Base interactions energy: -117.794 where: short stacking energy: -58.504 Base-Backbone interact. energy: 0.121 local terms energy: -54.928936 where: bonds (distance) C4'-P energy: -10.818 bonds (distance) P-C4' energy: -12.282 flat angles C4'-P-C4' energy: -12.347 flat angles P-C4'-P energy: -7.019 tors. eta vs tors. theta energy: -12.463 Dist. restrs. and SS energy: 0.246 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 134 Temperature: 1.250000 Total energy: -192.831251 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -192.831251 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -192.907147 (E_RNA) where: Base-Base interactions energy: -120.929 where: short stacking energy: -60.354 Base-Backbone interact. energy: -0.000 local terms energy: -71.977703 where: bonds (distance) C4'-P energy: -13.405 bonds (distance) P-C4' energy: -11.063 flat angles C4'-P-C4' energy: -17.337 flat angles P-C4'-P energy: -9.748 tors. eta vs tors. theta energy: -20.425 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: 10 ===================================== Write number: 134 Temperature: 1.300000 Total energy: -167.819954 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -167.819954 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -167.961743 (E_RNA) where: Base-Base interactions energy: -109.755 where: short stacking energy: -50.271 Base-Backbone interact. energy: -0.020 local terms energy: -58.186527 where: bonds (distance) C4'-P energy: -11.029 bonds (distance) P-C4' energy: -18.905 flat angles C4'-P-C4' energy: -11.645 flat angles P-C4'-P energy: -9.333 tors. eta vs tors. theta energy: -7.275 Dist. restrs. and SS energy: 0.142 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 134 Temperature: 1.350000 Total energy: -166.490613 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -166.490613 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -166.500148 (E_RNA) where: Base-Base interactions energy: -101.746 where: short stacking energy: -48.252 Base-Backbone interact. energy: 0.749 local terms energy: -65.503431 where: bonds (distance) C4'-P energy: -13.737 bonds (distance) P-C4' energy: -14.589 flat angles C4'-P-C4' energy: -14.771 flat angles P-C4'-P energy: -10.025 tors. eta vs tors. theta energy: -12.381 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: 5 ===================================== Write number: 135 Temperature: 0.900000 Total energy: -245.713071 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -245.713071 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -246.010694 (E_RNA) where: Base-Base interactions energy: -161.960 where: short stacking energy: -75.334 Base-Backbone interact. energy: -0.691 local terms energy: -83.360242 where: bonds (distance) C4'-P energy: -17.471 bonds (distance) P-C4' energy: -16.152 flat angles C4'-P-C4' energy: -17.557 flat angles P-C4'-P energy: -9.390 tors. eta vs tors. theta energy: -22.790 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: 2, replica: 7 ===================================== Write number: 135 Temperature: 0.950000 Total energy: -246.079768 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -246.079768 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -246.297225 (E_RNA) where: Base-Base interactions energy: -155.204 where: short stacking energy: -75.888 Base-Backbone interact. energy: -0.041 local terms energy: -91.051455 where: bonds (distance) C4'-P energy: -16.009 bonds (distance) P-C4' energy: -17.964 flat angles C4'-P-C4' energy: -17.249 flat angles P-C4'-P energy: -15.338 tors. eta vs tors. theta energy: -24.492 Dist. restrs. and SS energy: 0.217 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 135 Temperature: 1.000000 Total energy: -249.754677 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -249.754677 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -250.079685 (E_RNA) where: Base-Base interactions energy: -166.914 where: short stacking energy: -72.303 Base-Backbone interact. energy: -0.443 local terms energy: -82.723057 where: bonds (distance) C4'-P energy: -15.596 bonds (distance) P-C4' energy: -17.950 flat angles C4'-P-C4' energy: -16.876 flat angles P-C4'-P energy: -13.736 tors. eta vs tors. theta energy: -18.564 Dist. restrs. and SS energy: 0.325 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 135 Temperature: 1.050000 Total energy: -228.885627 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -228.885627 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -229.175338 (E_RNA) where: Base-Base interactions energy: -153.721 where: short stacking energy: -64.260 Base-Backbone interact. energy: -0.413 local terms energy: -75.041785 where: bonds (distance) C4'-P energy: -16.808 bonds (distance) P-C4' energy: -11.943 flat angles C4'-P-C4' energy: -13.607 flat angles P-C4'-P energy: -10.680 tors. eta vs tors. theta energy: -22.004 Dist. restrs. and SS energy: 0.290 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 135 Temperature: 1.100000 Total energy: -207.289843 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -207.289843 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -207.449222 (E_RNA) where: Base-Base interactions energy: -126.774 where: short stacking energy: -63.139 Base-Backbone interact. energy: -0.039 local terms energy: -80.635940 where: bonds (distance) C4'-P energy: -10.769 bonds (distance) P-C4' energy: -17.144 flat angles C4'-P-C4' energy: -19.423 flat angles P-C4'-P energy: -12.951 tors. eta vs tors. theta energy: -20.349 Dist. restrs. and SS energy: 0.159 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 135 Temperature: 1.150000 Total energy: -169.906233 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -169.906233 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -169.936160 (E_RNA) where: Base-Base interactions energy: -106.921 where: short stacking energy: -46.490 Base-Backbone interact. energy: -0.244 local terms energy: -62.771349 where: bonds (distance) C4'-P energy: -13.592 bonds (distance) P-C4' energy: -12.650 flat angles C4'-P-C4' energy: -13.340 flat angles P-C4'-P energy: -14.529 tors. eta vs tors. theta energy: -8.661 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: 7, replica: 1 ===================================== Write number: 135 Temperature: 1.200000 Total energy: -192.001441 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -192.001441 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -192.045182 (E_RNA) where: Base-Base interactions energy: -120.218 where: short stacking energy: -55.526 Base-Backbone interact. energy: -0.127 local terms energy: -71.700458 where: bonds (distance) C4'-P energy: -15.162 bonds (distance) P-C4' energy: -17.586 flat angles C4'-P-C4' energy: -13.285 flat angles P-C4'-P energy: -10.877 tors. eta vs tors. theta energy: -14.791 Dist. restrs. and SS energy: 0.044 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 135 Temperature: 1.250000 Total energy: -170.962456 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -170.962456 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -171.019001 (E_RNA) where: Base-Base interactions energy: -107.326 where: short stacking energy: -54.253 Base-Backbone interact. energy: -0.060 local terms energy: -63.633387 where: bonds (distance) C4'-P energy: -18.269 bonds (distance) P-C4' energy: -12.454 flat angles C4'-P-C4' energy: -11.543 flat angles P-C4'-P energy: -9.587 tors. eta vs tors. theta energy: -11.780 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: 9, replica: 8 ===================================== Write number: 135 Temperature: 1.300000 Total energy: -187.224570 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -187.224570 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -187.250915 (E_RNA) where: Base-Base interactions energy: -117.983 where: short stacking energy: -50.005 Base-Backbone interact. energy: -0.026 local terms energy: -69.242037 where: bonds (distance) C4'-P energy: -15.500 bonds (distance) P-C4' energy: -10.934 flat angles C4'-P-C4' energy: -15.063 flat angles P-C4'-P energy: -10.702 tors. eta vs tors. theta energy: -17.043 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: 3 ===================================== Write number: 135 Temperature: 1.350000 Total energy: -146.935709 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -146.935709 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -146.949801 (E_RNA) where: Base-Base interactions energy: -95.807 where: short stacking energy: -41.166 Base-Backbone interact. energy: -0.450 local terms energy: -50.692443 where: bonds (distance) C4'-P energy: -9.770 bonds (distance) P-C4' energy: -12.575 flat angles C4'-P-C4' energy: -12.311 flat angles P-C4'-P energy: -8.693 tors. eta vs tors. theta energy: -7.345 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: 1, replica: 5 ===================================== Write number: 136 Temperature: 0.900000 Total energy: -243.261509 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -243.261509 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -243.269770 (E_RNA) where: Base-Base interactions energy: -159.996 where: short stacking energy: -71.289 Base-Backbone interact. energy: -0.500 local terms energy: -82.774364 where: bonds (distance) C4'-P energy: -18.341 bonds (distance) P-C4' energy: -17.247 flat angles C4'-P-C4' energy: -17.673 flat angles P-C4'-P energy: -9.087 tors. eta vs tors. theta energy: -20.426 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: 7 ===================================== Write number: 136 Temperature: 0.950000 Total energy: -240.946126 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -240.946126 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -241.057828 (E_RNA) where: Base-Base interactions energy: -159.750 where: short stacking energy: -73.525 Base-Backbone interact. energy: -0.466 local terms energy: -80.841829 where: bonds (distance) C4'-P energy: -12.502 bonds (distance) P-C4' energy: -16.821 flat angles C4'-P-C4' energy: -16.136 flat angles P-C4'-P energy: -13.919 tors. eta vs tors. theta energy: -21.464 Dist. restrs. and SS energy: 0.112 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 136 Temperature: 1.000000 Total energy: -235.366310 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -235.366310 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -235.656785 (E_RNA) where: Base-Base interactions energy: -153.332 where: short stacking energy: -73.989 Base-Backbone interact. energy: -0.057 local terms energy: -82.268075 where: bonds (distance) C4'-P energy: -14.694 bonds (distance) P-C4' energy: -16.031 flat angles C4'-P-C4' energy: -17.045 flat angles P-C4'-P energy: -13.706 tors. eta vs tors. theta energy: -20.791 Dist. restrs. and SS energy: 0.290 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 136 Temperature: 1.050000 Total energy: -219.179082 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -219.179082 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -219.348049 (E_RNA) where: Base-Base interactions energy: -137.332 where: short stacking energy: -62.745 Base-Backbone interact. energy: -0.044 local terms energy: -81.972297 where: bonds (distance) C4'-P energy: -17.376 bonds (distance) P-C4' energy: -19.098 flat angles C4'-P-C4' energy: -17.026 flat angles P-C4'-P energy: -12.070 tors. eta vs tors. theta energy: -16.403 Dist. restrs. and SS energy: 0.169 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 136 Temperature: 1.100000 Total energy: -215.702423 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -215.702423 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -216.049950 (E_RNA) where: Base-Base interactions energy: -147.750 where: short stacking energy: -67.653 Base-Backbone interact. energy: -0.225 local terms energy: -68.075298 where: bonds (distance) C4'-P energy: -10.930 bonds (distance) P-C4' energy: -16.722 flat angles C4'-P-C4' energy: -16.268 flat angles P-C4'-P energy: -8.119 tors. eta vs tors. theta energy: -16.035 Dist. restrs. and SS energy: 0.348 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 136 Temperature: 1.150000 Total energy: -213.146186 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -213.146186 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -213.383826 (E_RNA) where: Base-Base interactions energy: -138.858 where: short stacking energy: -69.520 Base-Backbone interact. energy: -0.077 local terms energy: -74.448488 where: bonds (distance) C4'-P energy: -12.150 bonds (distance) P-C4' energy: -13.741 flat angles C4'-P-C4' energy: -15.809 flat angles P-C4'-P energy: -11.933 tors. eta vs tors. theta energy: -20.815 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: 10 ===================================== Write number: 136 Temperature: 1.200000 Total energy: -174.001587 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -174.001587 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -174.153907 (E_RNA) where: Base-Base interactions energy: -108.573 where: short stacking energy: -57.160 Base-Backbone interact. energy: -0.015 local terms energy: -65.566113 where: bonds (distance) C4'-P energy: -15.346 bonds (distance) P-C4' energy: -11.944 flat angles C4'-P-C4' energy: -13.034 flat angles P-C4'-P energy: -10.640 tors. eta vs tors. theta energy: -14.601 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: 1 ===================================== Write number: 136 Temperature: 1.250000 Total energy: -193.454278 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -193.454278 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -193.696197 (E_RNA) where: Base-Base interactions energy: -128.527 where: short stacking energy: -55.672 Base-Backbone interact. energy: -0.176 local terms energy: -64.992892 where: bonds (distance) C4'-P energy: -6.344 bonds (distance) P-C4' energy: -18.908 flat angles C4'-P-C4' energy: -12.872 flat angles P-C4'-P energy: -14.315 tors. eta vs tors. theta energy: -12.554 Dist. restrs. and SS energy: 0.242 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 136 Temperature: 1.300000 Total energy: -178.769574 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -178.769574 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -178.796233 (E_RNA) where: Base-Base interactions energy: -118.745 where: short stacking energy: -46.778 Base-Backbone interact. energy: -0.030 local terms energy: -60.021578 where: bonds (distance) C4'-P energy: -13.629 bonds (distance) P-C4' energy: -14.495 flat angles C4'-P-C4' energy: -15.124 flat angles P-C4'-P energy: -9.684 tors. eta vs tors. theta energy: -7.090 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: 136 Temperature: 1.350000 Total energy: -167.248647 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -167.248647 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -167.345792 (E_RNA) where: Base-Base interactions energy: -114.905 where: short stacking energy: -54.147 Base-Backbone interact. energy: -0.019 local terms energy: -52.422349 where: bonds (distance) C4'-P energy: -7.498 bonds (distance) P-C4' energy: -14.643 flat angles C4'-P-C4' energy: -14.441 flat angles P-C4'-P energy: -3.566 tors. eta vs tors. theta energy: -12.275 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: 1, replica: 5 ===================================== Write number: 137 Temperature: 0.900000 Total energy: -243.244037 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -243.244037 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -243.301733 (E_RNA) where: Base-Base interactions energy: -162.730 where: short stacking energy: -66.546 Base-Backbone interact. energy: -0.142 local terms energy: -80.430311 where: bonds (distance) C4'-P energy: -12.258 bonds (distance) P-C4' energy: -18.386 flat angles C4'-P-C4' energy: -16.895 flat angles P-C4'-P energy: -13.227 tors. eta vs tors. theta energy: -19.665 Dist. restrs. and SS energy: 0.058 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 137 Temperature: 0.950000 Total energy: -239.944494 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -239.944494 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -240.365277 (E_RNA) where: Base-Base interactions energy: -157.971 where: short stacking energy: -70.675 Base-Backbone interact. energy: -0.039 local terms energy: -82.354823 where: bonds (distance) C4'-P energy: -12.602 bonds (distance) P-C4' energy: -18.619 flat angles C4'-P-C4' energy: -17.150 flat angles P-C4'-P energy: -13.241 tors. eta vs tors. theta energy: -20.742 Dist. restrs. and SS energy: 0.421 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 137 Temperature: 1.000000 Total energy: -238.799731 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -238.799731 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -239.228871 (E_RNA) where: Base-Base interactions energy: -154.957 where: short stacking energy: -74.820 Base-Backbone interact. energy: -2.942 local terms energy: -81.329695 where: bonds (distance) C4'-P energy: -12.632 bonds (distance) P-C4' energy: -15.726 flat angles C4'-P-C4' energy: -18.609 flat angles P-C4'-P energy: -11.287 tors. eta vs tors. theta energy: -23.076 Dist. restrs. and SS energy: 0.429 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 137 Temperature: 1.050000 Total energy: -222.716669 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -222.716669 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -222.821648 (E_RNA) where: Base-Base interactions energy: -149.064 where: short stacking energy: -69.024 Base-Backbone interact. energy: -0.101 local terms energy: -73.656740 where: bonds (distance) C4'-P energy: -13.422 bonds (distance) P-C4' energy: -16.680 flat angles C4'-P-C4' energy: -14.410 flat angles P-C4'-P energy: -9.650 tors. eta vs tors. theta energy: -19.495 Dist. restrs. and SS energy: 0.105 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 137 Temperature: 1.100000 Total energy: -193.618801 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -193.618801 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -193.642557 (E_RNA) where: Base-Base interactions energy: -125.052 where: short stacking energy: -53.706 Base-Backbone interact. energy: -1.998 local terms energy: -66.592215 where: bonds (distance) C4'-P energy: -13.799 bonds (distance) P-C4' energy: -12.998 flat angles C4'-P-C4' energy: -15.337 flat angles P-C4'-P energy: -11.624 tors. eta vs tors. theta energy: -12.835 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: 10 ===================================== Write number: 137 Temperature: 1.150000 Total energy: -190.856944 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -190.856944 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -190.932875 (E_RNA) where: Base-Base interactions energy: -127.082 where: short stacking energy: -46.246 Base-Backbone interact. energy: -0.289 local terms energy: -63.561422 where: bonds (distance) C4'-P energy: -7.057 bonds (distance) P-C4' energy: -18.303 flat angles C4'-P-C4' energy: -12.310 flat angles P-C4'-P energy: -10.637 tors. eta vs tors. theta energy: -15.255 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: 2 ===================================== Write number: 137 Temperature: 1.200000 Total energy: -190.411835 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -190.411835 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -190.590796 (E_RNA) where: Base-Base interactions energy: -121.108 where: short stacking energy: -60.585 Base-Backbone interact. energy: -0.488 local terms energy: -68.995378 where: bonds (distance) C4'-P energy: -13.365 bonds (distance) P-C4' energy: -15.604 flat angles C4'-P-C4' energy: -17.988 flat angles P-C4'-P energy: -8.924 tors. eta vs tors. theta energy: -13.114 Dist. restrs. and SS energy: 0.179 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 137 Temperature: 1.250000 Total energy: -153.031068 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -153.031068 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -153.031068 (E_RNA) where: Base-Base interactions energy: -97.276 where: short stacking energy: -41.410 Base-Backbone interact. energy: -0.164 local terms energy: -55.591146 where: bonds (distance) C4'-P energy: -12.209 bonds (distance) P-C4' energy: -15.935 flat angles C4'-P-C4' energy: -15.691 flat angles P-C4'-P energy: -4.959 tors. eta vs tors. theta energy: -6.797 Dist. restrs. and SS energy: 0.000 (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: 137 Temperature: 1.300000 Total energy: -163.937450 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -163.937450 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -163.976458 (E_RNA) where: Base-Base interactions energy: -106.787 where: short stacking energy: -51.376 Base-Backbone interact. energy: 5.498 local terms energy: -62.686850 where: bonds (distance) C4'-P energy: -14.171 bonds (distance) P-C4' energy: -12.519 flat angles C4'-P-C4' energy: -16.751 flat angles P-C4'-P energy: -11.010 tors. eta vs tors. theta energy: -8.235 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: 10, replica: 8 ===================================== Write number: 137 Temperature: 1.350000 Total energy: -154.798524 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -154.798524 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -154.879626 (E_RNA) where: Base-Base interactions energy: -98.560 where: short stacking energy: -43.162 Base-Backbone interact. energy: -0.016 local terms energy: -56.303561 where: bonds (distance) C4'-P energy: -12.735 bonds (distance) P-C4' energy: -18.351 flat angles C4'-P-C4' energy: -10.017 flat angles P-C4'-P energy: -7.166 tors. eta vs tors. theta energy: -8.035 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: 1, replica: 6 ===================================== Write number: 138 Temperature: 0.900000 Total energy: -244.094608 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -244.094608 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -244.437681 (E_RNA) where: Base-Base interactions energy: -162.472 where: short stacking energy: -66.725 Base-Backbone interact. energy: -0.868 local terms energy: -81.098334 where: bonds (distance) C4'-P energy: -15.405 bonds (distance) P-C4' energy: -16.188 flat angles C4'-P-C4' energy: -17.248 flat angles P-C4'-P energy: -10.781 tors. eta vs tors. theta energy: -21.477 Dist. restrs. and SS energy: 0.343 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 138 Temperature: 0.950000 Total energy: -234.252235 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -234.252235 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -234.593290 (E_RNA) where: Base-Base interactions energy: -148.799 where: short stacking energy: -62.867 Base-Backbone interact. energy: -0.644 local terms energy: -85.150083 where: bonds (distance) C4'-P energy: -16.878 bonds (distance) P-C4' energy: -17.451 flat angles C4'-P-C4' energy: -18.708 flat angles P-C4'-P energy: -11.034 tors. eta vs tors. theta energy: -21.079 Dist. restrs. and SS energy: 0.341 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 138 Temperature: 1.000000 Total energy: -225.559750 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -225.559750 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -225.719982 (E_RNA) where: Base-Base interactions energy: -148.959 where: short stacking energy: -66.688 Base-Backbone interact. energy: -0.973 local terms energy: -75.787657 where: bonds (distance) C4'-P energy: -9.730 bonds (distance) P-C4' energy: -17.990 flat angles C4'-P-C4' energy: -15.959 flat angles P-C4'-P energy: -13.395 tors. eta vs tors. theta energy: -18.714 Dist. restrs. and SS energy: 0.160 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 138 Temperature: 1.050000 Total energy: -228.504002 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -228.504002 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -228.504002 (E_RNA) where: Base-Base interactions energy: -152.346 where: short stacking energy: -70.884 Base-Backbone interact. energy: -0.006 local terms energy: -76.151940 where: bonds (distance) C4'-P energy: -10.677 bonds (distance) P-C4' energy: -16.494 flat angles C4'-P-C4' energy: -16.348 flat angles P-C4'-P energy: -10.216 tors. eta vs tors. theta energy: -22.415 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: 5, replica: 10 ===================================== Write number: 138 Temperature: 1.100000 Total energy: -207.568251 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -207.568251 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -207.594814 (E_RNA) where: Base-Base interactions energy: -132.436 where: short stacking energy: -58.408 Base-Backbone interact. energy: -0.468 local terms energy: -74.689916 where: bonds (distance) C4'-P energy: -16.308 bonds (distance) P-C4' energy: -15.065 flat angles C4'-P-C4' energy: -10.348 flat angles P-C4'-P energy: -11.651 tors. eta vs tors. theta energy: -21.318 Dist. restrs. and SS energy: 0.027 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 138 Temperature: 1.150000 Total energy: -180.134516 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -180.134516 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -180.343643 (E_RNA) where: Base-Base interactions energy: -112.992 where: short stacking energy: -52.025 Base-Backbone interact. energy: -1.593 local terms energy: -65.758500 where: bonds (distance) C4'-P energy: -15.074 bonds (distance) P-C4' energy: -12.614 flat angles C4'-P-C4' energy: -16.029 flat angles P-C4'-P energy: -7.547 tors. eta vs tors. theta energy: -14.494 Dist. restrs. and SS energy: 0.209 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 138 Temperature: 1.200000 Total energy: -170.706023 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -170.706023 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -170.894983 (E_RNA) where: Base-Base interactions energy: -101.828 where: short stacking energy: -53.722 Base-Backbone interact. energy: -0.065 local terms energy: -69.001986 where: bonds (distance) C4'-P energy: -12.806 bonds (distance) P-C4' energy: -13.519 flat angles C4'-P-C4' energy: -16.008 flat angles P-C4'-P energy: -10.076 tors. eta vs tors. theta energy: -16.594 Dist. restrs. and SS energy: 0.189 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 138 Temperature: 1.250000 Total energy: -152.157179 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -152.157179 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -152.237809 (E_RNA) where: Base-Base interactions energy: -95.732 where: short stacking energy: -41.534 Base-Backbone interact. energy: 0.686 local terms energy: -57.191913 where: bonds (distance) C4'-P energy: -11.073 bonds (distance) P-C4' energy: -14.949 flat angles C4'-P-C4' energy: -15.106 flat angles P-C4'-P energy: -6.147 tors. eta vs tors. theta energy: -9.917 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: 8 ===================================== Write number: 138 Temperature: 1.300000 Total energy: -163.170807 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -163.170807 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -163.305101 (E_RNA) where: Base-Base interactions energy: -102.112 where: short stacking energy: -49.947 Base-Backbone interact. energy: 0.606 local terms energy: -61.798663 where: bonds (distance) C4'-P energy: -14.727 bonds (distance) P-C4' energy: -14.890 flat angles C4'-P-C4' energy: -15.915 flat angles P-C4'-P energy: -4.817 tors. eta vs tors. theta energy: -11.451 Dist. restrs. and SS energy: 0.134 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 138 Temperature: 1.350000 Total energy: -152.655967 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -152.655967 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -152.799153 (E_RNA) where: Base-Base interactions energy: -104.128 where: short stacking energy: -46.764 Base-Backbone interact. energy: -0.078 local terms energy: -48.593283 where: bonds (distance) C4'-P energy: -15.472 bonds (distance) P-C4' energy: -7.025 flat angles C4'-P-C4' energy: -11.083 flat angles P-C4'-P energy: -6.632 tors. eta vs tors. theta energy: -8.382 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: 1, replica: 6 ===================================== Write number: 139 Temperature: 0.900000 Total energy: -242.384662 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -242.384662 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -242.737010 (E_RNA) where: Base-Base interactions energy: -158.297 where: short stacking energy: -78.601 Base-Backbone interact. energy: -0.610 local terms energy: -83.829773 where: bonds (distance) C4'-P energy: -16.780 bonds (distance) P-C4' energy: -14.367 flat angles C4'-P-C4' energy: -17.648 flat angles P-C4'-P energy: -10.999 tors. eta vs tors. theta energy: -24.035 Dist. restrs. and SS energy: 0.352 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 139 Temperature: 0.950000 Total energy: -235.617607 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -235.617607 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -236.074539 (E_RNA) where: Base-Base interactions energy: -159.726 where: short stacking energy: -65.960 Base-Backbone interact. energy: -0.441 local terms energy: -75.907579 where: bonds (distance) C4'-P energy: -12.110 bonds (distance) P-C4' energy: -16.356 flat angles C4'-P-C4' energy: -17.187 flat angles P-C4'-P energy: -12.159 tors. eta vs tors. theta energy: -18.095 Dist. restrs. and SS energy: 0.457 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 139 Temperature: 1.000000 Total energy: -230.058928 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -230.058928 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -230.233098 (E_RNA) where: Base-Base interactions energy: -149.289 where: short stacking energy: -62.642 Base-Backbone interact. energy: -0.013 local terms energy: -80.932080 where: bonds (distance) C4'-P energy: -17.331 bonds (distance) P-C4' energy: -17.579 flat angles C4'-P-C4' energy: -15.522 flat angles P-C4'-P energy: -10.621 tors. eta vs tors. theta energy: -19.879 Dist. restrs. and SS energy: 0.174 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 139 Temperature: 1.050000 Total energy: -215.539748 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -215.539748 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -216.346103 (E_RNA) where: Base-Base interactions energy: -140.301 where: short stacking energy: -58.056 Base-Backbone interact. energy: -0.318 local terms energy: -75.727033 where: bonds (distance) C4'-P energy: -18.217 bonds (distance) P-C4' energy: -13.276 flat angles C4'-P-C4' energy: -17.599 flat angles P-C4'-P energy: -9.643 tors. eta vs tors. theta energy: -16.993 Dist. restrs. and SS energy: 0.806 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 139 Temperature: 1.100000 Total energy: -225.168905 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -225.168905 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -225.538050 (E_RNA) where: Base-Base interactions energy: -146.919 where: short stacking energy: -63.888 Base-Backbone interact. energy: -1.741 local terms energy: -76.877866 where: bonds (distance) C4'-P energy: -15.294 bonds (distance) P-C4' energy: -15.547 flat angles C4'-P-C4' energy: -15.735 flat angles P-C4'-P energy: -10.268 tors. eta vs tors. theta energy: -20.033 Dist. restrs. and SS energy: 0.369 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 139 Temperature: 1.150000 Total energy: -165.449801 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -165.449801 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -165.725041 (E_RNA) where: Base-Base interactions energy: -102.715 where: short stacking energy: -56.374 Base-Backbone interact. energy: 0.420 local terms energy: -63.430153 where: bonds (distance) C4'-P energy: -13.479 bonds (distance) P-C4' energy: -14.927 flat angles C4'-P-C4' energy: -11.140 flat angles P-C4'-P energy: -9.018 tors. eta vs tors. theta energy: -14.866 Dist. restrs. and SS energy: 0.275 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 139 Temperature: 1.200000 Total energy: -180.345143 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -180.345143 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -180.467858 (E_RNA) where: Base-Base interactions energy: -111.728 where: short stacking energy: -54.341 Base-Backbone interact. energy: -0.046 local terms energy: -68.694511 where: bonds (distance) C4'-P energy: -12.248 bonds (distance) P-C4' energy: -12.880 flat angles C4'-P-C4' energy: -17.456 flat angles P-C4'-P energy: -10.174 tors. eta vs tors. theta energy: -15.936 Dist. restrs. and SS energy: 0.123 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 139 Temperature: 1.250000 Total energy: -163.676780 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -163.676780 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -163.676780 (E_RNA) where: Base-Base interactions energy: -106.220 where: short stacking energy: -54.754 Base-Backbone interact. energy: 0.381 local terms energy: -57.838100 where: bonds (distance) C4'-P energy: -10.272 bonds (distance) P-C4' energy: -15.233 flat angles C4'-P-C4' energy: -14.782 flat angles P-C4'-P energy: -7.876 tors. eta vs tors. theta energy: -9.675 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 139 Temperature: 1.300000 Total energy: -161.191449 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -161.191449 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -161.304383 (E_RNA) where: Base-Base interactions energy: -112.358 where: short stacking energy: -58.049 Base-Backbone interact. energy: 1.018 local terms energy: -49.964251 where: bonds (distance) C4'-P energy: -6.977 bonds (distance) P-C4' energy: -10.524 flat angles C4'-P-C4' energy: -13.350 flat angles P-C4'-P energy: -7.598 tors. eta vs tors. theta energy: -11.516 Dist. restrs. and SS energy: 0.113 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 139 Temperature: 1.350000 Total energy: -145.670728 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -145.670728 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -145.916229 (E_RNA) where: Base-Base interactions energy: -86.354 where: short stacking energy: -36.648 Base-Backbone interact. energy: -0.193 local terms energy: -59.368360 where: bonds (distance) C4'-P energy: -14.906 bonds (distance) P-C4' energy: -15.122 flat angles C4'-P-C4' energy: -8.536 flat angles P-C4'-P energy: -12.213 tors. eta vs tors. theta energy: -8.592 Dist. restrs. and SS energy: 0.246 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 140 Temperature: 0.900000 Total energy: -245.963809 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -245.963809 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -246.264567 (E_RNA) where: Base-Base interactions energy: -163.746 where: short stacking energy: -73.360 Base-Backbone interact. energy: -0.005 local terms energy: -82.513302 where: bonds (distance) C4'-P energy: -17.207 bonds (distance) P-C4' energy: -15.289 flat angles C4'-P-C4' energy: -17.396 flat angles P-C4'-P energy: -11.302 tors. eta vs tors. theta energy: -21.320 Dist. restrs. and SS energy: 0.301 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 140 Temperature: 0.950000 Total energy: -242.496606 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -242.496606 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -242.851799 (E_RNA) where: Base-Base interactions energy: -158.112 where: short stacking energy: -71.070 Base-Backbone interact. energy: -0.060 local terms energy: -84.679659 where: bonds (distance) C4'-P energy: -17.587 bonds (distance) P-C4' energy: -14.053 flat angles C4'-P-C4' energy: -16.704 flat angles P-C4'-P energy: -12.945 tors. eta vs tors. theta energy: -23.391 Dist. restrs. and SS energy: 0.355 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 140 Temperature: 1.000000 Total energy: -228.097388 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -228.097388 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -228.148719 (E_RNA) where: Base-Base interactions energy: -147.025 where: short stacking energy: -80.766 Base-Backbone interact. energy: -1.412 local terms energy: -79.712419 where: bonds (distance) C4'-P energy: -14.631 bonds (distance) P-C4' energy: -16.174 flat angles C4'-P-C4' energy: -15.433 flat angles P-C4'-P energy: -13.190 tors. eta vs tors. theta energy: -20.284 Dist. restrs. and SS energy: 0.051 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 140 Temperature: 1.050000 Total energy: -220.682309 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -220.682309 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -221.086538 (E_RNA) where: Base-Base interactions energy: -141.947 where: short stacking energy: -65.011 Base-Backbone interact. energy: -0.143 local terms energy: -78.997089 where: bonds (distance) C4'-P energy: -15.323 bonds (distance) P-C4' energy: -15.067 flat angles C4'-P-C4' energy: -16.210 flat angles P-C4'-P energy: -11.229 tors. eta vs tors. theta energy: -21.168 Dist. restrs. and SS energy: 0.404 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 140 Temperature: 1.100000 Total energy: -219.675684 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -219.675684 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -220.072760 (E_RNA) where: Base-Base interactions energy: -142.818 where: short stacking energy: -65.483 Base-Backbone interact. energy: -0.029 local terms energy: -77.225188 where: bonds (distance) C4'-P energy: -13.443 bonds (distance) P-C4' energy: -12.032 flat angles C4'-P-C4' energy: -19.100 flat angles P-C4'-P energy: -11.188 tors. eta vs tors. theta energy: -21.462 Dist. restrs. and SS energy: 0.397 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 140 Temperature: 1.150000 Total energy: -175.576591 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -175.576591 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -175.719028 (E_RNA) where: Base-Base interactions energy: -108.642 where: short stacking energy: -51.507 Base-Backbone interact. energy: -0.036 local terms energy: -67.040600 where: bonds (distance) C4'-P energy: -14.621 bonds (distance) P-C4' energy: -15.678 flat angles C4'-P-C4' energy: -13.625 flat angles P-C4'-P energy: -8.420 tors. eta vs tors. theta energy: -14.696 Dist. restrs. and SS energy: 0.142 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 140 Temperature: 1.200000 Total energy: -187.159546 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -187.159546 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -187.159546 (E_RNA) where: Base-Base interactions energy: -117.096 where: short stacking energy: -58.241 Base-Backbone interact. energy: -0.144 local terms energy: -69.920085 where: bonds (distance) C4'-P energy: -11.026 bonds (distance) P-C4' energy: -16.364 flat angles C4'-P-C4' energy: -14.452 flat angles P-C4'-P energy: -9.687 tors. eta vs tors. theta energy: -18.391 Dist. restrs. and SS energy: 0.000 (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: 140 Temperature: 1.250000 Total energy: -169.755866 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -169.755866 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -169.784309 (E_RNA) where: Base-Base interactions energy: -114.280 where: short stacking energy: -47.005 Base-Backbone interact. energy: -0.303 local terms energy: -55.201285 where: bonds (distance) C4'-P energy: -10.371 bonds (distance) P-C4' energy: -13.833 flat angles C4'-P-C4' energy: -15.118 flat angles P-C4'-P energy: -9.209 tors. eta vs tors. theta energy: -6.670 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: 2 ===================================== Write number: 140 Temperature: 1.300000 Total energy: -156.679411 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -156.679411 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -156.703624 (E_RNA) where: Base-Base interactions energy: -94.497 where: short stacking energy: -45.600 Base-Backbone interact. energy: -0.263 local terms energy: -61.943460 where: bonds (distance) C4'-P energy: -10.359 bonds (distance) P-C4' energy: -12.364 flat angles C4'-P-C4' energy: -18.638 flat angles P-C4'-P energy: -11.673 tors. eta vs tors. theta energy: -8.909 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: 10, replica: 1 ===================================== Write number: 140 Temperature: 1.350000 Total energy: -150.765818 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -150.765818 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -150.954542 (E_RNA) where: Base-Base interactions energy: -90.534 where: short stacking energy: -36.132 Base-Backbone interact. energy: -0.101 local terms energy: -60.318878 where: bonds (distance) C4'-P energy: -15.340 bonds (distance) P-C4' energy: -16.809 flat angles C4'-P-C4' energy: -11.126 flat angles P-C4'-P energy: -9.092 tors. eta vs tors. theta energy: -7.952 Dist. restrs. and SS energy: 0.189 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 141 Temperature: 0.900000 Total energy: -242.380114 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -242.380114 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -242.691563 (E_RNA) where: Base-Base interactions energy: -162.875 where: short stacking energy: -72.065 Base-Backbone interact. energy: -0.634 local terms energy: -79.182997 where: bonds (distance) C4'-P energy: -14.996 bonds (distance) P-C4' energy: -13.619 flat angles C4'-P-C4' energy: -16.713 flat angles P-C4'-P energy: -10.065 tors. eta vs tors. theta energy: -23.790 Dist. restrs. and SS energy: 0.311 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 141 Temperature: 0.950000 Total energy: -233.028658 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -233.028658 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -233.028796 (E_RNA) where: Base-Base interactions energy: -153.938 where: short stacking energy: -66.443 Base-Backbone interact. energy: 0.007 local terms energy: -79.097797 where: bonds (distance) C4'-P energy: -16.048 bonds (distance) P-C4' energy: -14.644 flat angles C4'-P-C4' energy: -15.617 flat angles P-C4'-P energy: -13.986 tors. eta vs tors. theta energy: -18.802 Dist. restrs. and SS energy: 0.000 (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: 141 Temperature: 1.000000 Total energy: -238.561386 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -238.561386 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -238.672517 (E_RNA) where: Base-Base interactions energy: -158.282 where: short stacking energy: -78.692 Base-Backbone interact. energy: -0.063 local terms energy: -80.327357 where: bonds (distance) C4'-P energy: -14.801 bonds (distance) P-C4' energy: -16.278 flat angles C4'-P-C4' energy: -15.984 flat angles P-C4'-P energy: -9.404 tors. eta vs tors. theta energy: -23.861 Dist. restrs. and SS energy: 0.111 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 141 Temperature: 1.050000 Total energy: -217.213076 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -217.213076 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -217.263873 (E_RNA) where: Base-Base interactions energy: -141.196 where: short stacking energy: -63.474 Base-Backbone interact. energy: -1.029 local terms energy: -75.039323 where: bonds (distance) C4'-P energy: -16.275 bonds (distance) P-C4' energy: -11.547 flat angles C4'-P-C4' energy: -15.312 flat angles P-C4'-P energy: -10.793 tors. eta vs tors. theta energy: -21.113 Dist. restrs. and SS energy: 0.051 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 141 Temperature: 1.100000 Total energy: -216.623401 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -216.623401 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -216.895681 (E_RNA) where: Base-Base interactions energy: -140.400 where: short stacking energy: -58.249 Base-Backbone interact. energy: -0.025 local terms energy: -76.470693 where: bonds (distance) C4'-P energy: -14.345 bonds (distance) P-C4' energy: -15.148 flat angles C4'-P-C4' energy: -18.655 flat angles P-C4'-P energy: -13.028 tors. eta vs tors. theta energy: -15.294 Dist. restrs. and SS energy: 0.272 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 141 Temperature: 1.150000 Total energy: -181.507063 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -181.507063 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -181.531487 (E_RNA) where: Base-Base interactions energy: -113.548 where: short stacking energy: -65.192 Base-Backbone interact. energy: -0.063 local terms energy: -67.920690 where: bonds (distance) C4'-P energy: -9.471 bonds (distance) P-C4' energy: -14.156 flat angles C4'-P-C4' energy: -15.104 flat angles P-C4'-P energy: -11.545 tors. eta vs tors. theta energy: -17.644 Dist. restrs. and SS energy: 0.024 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 141 Temperature: 1.200000 Total energy: -162.306408 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -162.306408 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -162.405582 (E_RNA) where: Base-Base interactions energy: -93.096 where: short stacking energy: -43.175 Base-Backbone interact. energy: -0.313 local terms energy: -68.997288 where: bonds (distance) C4'-P energy: -16.841 bonds (distance) P-C4' energy: -17.404 flat angles C4'-P-C4' energy: -14.895 flat angles P-C4'-P energy: -8.510 tors. eta vs tors. theta energy: -11.347 Dist. restrs. and SS energy: 0.099 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 141 Temperature: 1.250000 Total energy: -171.058392 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -171.058392 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -171.174580 (E_RNA) where: Base-Base interactions energy: -108.927 where: short stacking energy: -56.785 Base-Backbone interact. energy: -0.101 local terms energy: -62.147107 where: bonds (distance) C4'-P energy: -14.658 bonds (distance) P-C4' energy: -17.735 flat angles C4'-P-C4' energy: -7.047 flat angles P-C4'-P energy: -11.218 tors. eta vs tors. theta energy: -11.488 Dist. restrs. and SS energy: 0.116 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 141 Temperature: 1.300000 Total energy: -174.013673 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -174.013673 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -174.028271 (E_RNA) where: Base-Base interactions energy: -110.372 where: short stacking energy: -46.316 Base-Backbone interact. energy: -0.863 local terms energy: -62.793033 where: bonds (distance) C4'-P energy: -7.765 bonds (distance) P-C4' energy: -17.585 flat angles C4'-P-C4' energy: -13.042 flat angles P-C4'-P energy: -10.905 tors. eta vs tors. theta energy: -13.496 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: 10, replica: 1 ===================================== Write number: 141 Temperature: 1.350000 Total energy: -150.428655 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -150.428655 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -150.506600 (E_RNA) where: Base-Base interactions energy: -97.753 where: short stacking energy: -38.220 Base-Backbone interact. energy: -0.325 local terms energy: -52.428508 where: bonds (distance) C4'-P energy: -12.645 bonds (distance) P-C4' energy: -15.294 flat angles C4'-P-C4' energy: -9.111 flat angles P-C4'-P energy: -11.982 tors. eta vs tors. theta energy: -3.396 Dist. restrs. and SS energy: 0.078 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 142 Temperature: 0.900000 Total energy: -241.058430 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -241.058430 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -241.111740 (E_RNA) where: Base-Base interactions energy: -161.259 where: short stacking energy: -70.533 Base-Backbone interact. energy: -0.586 local terms energy: -79.266535 where: bonds (distance) C4'-P energy: -15.198 bonds (distance) P-C4' energy: -14.493 flat angles C4'-P-C4' energy: -14.710 flat angles P-C4'-P energy: -15.485 tors. eta vs tors. theta energy: -19.381 Dist. restrs. and SS energy: 0.053 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 142 Temperature: 0.950000 Total energy: -243.399808 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -243.399808 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -243.648306 (E_RNA) where: Base-Base interactions energy: -157.410 where: short stacking energy: -75.923 Base-Backbone interact. energy: -0.019 local terms energy: -86.218954 where: bonds (distance) C4'-P energy: -16.208 bonds (distance) P-C4' energy: -17.464 flat angles C4'-P-C4' energy: -17.334 flat angles P-C4'-P energy: -12.861 tors. eta vs tors. theta energy: -22.352 Dist. restrs. and SS energy: 0.248 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 142 Temperature: 1.000000 Total energy: -233.239165 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -233.239165 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -233.750957 (E_RNA) where: Base-Base interactions energy: -147.100 where: short stacking energy: -66.061 Base-Backbone interact. energy: -0.226 local terms energy: -86.425104 where: bonds (distance) C4'-P energy: -18.406 bonds (distance) P-C4' energy: -17.907 flat angles C4'-P-C4' energy: -15.522 flat angles P-C4'-P energy: -11.331 tors. eta vs tors. theta energy: -23.259 Dist. restrs. and SS energy: 0.512 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 142 Temperature: 1.050000 Total energy: -226.752296 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -226.752296 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -227.048521 (E_RNA) where: Base-Base interactions energy: -150.435 where: short stacking energy: -65.930 Base-Backbone interact. energy: -0.130 local terms energy: -76.483941 where: bonds (distance) C4'-P energy: -12.164 bonds (distance) P-C4' energy: -17.382 flat angles C4'-P-C4' energy: -16.229 flat angles P-C4'-P energy: -12.557 tors. eta vs tors. theta energy: -18.152 Dist. restrs. and SS energy: 0.296 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 142 Temperature: 1.100000 Total energy: -221.638369 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -221.638369 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -221.998559 (E_RNA) where: Base-Base interactions energy: -147.321 where: short stacking energy: -70.875 Base-Backbone interact. energy: -1.115 local terms energy: -73.562535 where: bonds (distance) C4'-P energy: -15.956 bonds (distance) P-C4' energy: -15.178 flat angles C4'-P-C4' energy: -17.517 flat angles P-C4'-P energy: -5.970 tors. eta vs tors. theta energy: -18.941 Dist. restrs. and SS energy: 0.360 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 142 Temperature: 1.150000 Total energy: -199.244587 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -199.244587 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -199.327005 (E_RNA) where: Base-Base interactions energy: -122.920 where: short stacking energy: -58.417 Base-Backbone interact. energy: 0.371 local terms energy: -76.777439 where: bonds (distance) C4'-P energy: -15.376 bonds (distance) P-C4' energy: -15.153 flat angles C4'-P-C4' energy: -18.748 flat angles P-C4'-P energy: -12.589 tors. eta vs tors. theta energy: -14.912 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: 7, replica: 9 ===================================== Write number: 142 Temperature: 1.200000 Total energy: -196.056423 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -196.056423 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -196.201343 (E_RNA) where: Base-Base interactions energy: -128.614 where: short stacking energy: -48.160 Base-Backbone interact. energy: -0.387 local terms energy: -67.200025 where: bonds (distance) C4'-P energy: -14.135 bonds (distance) P-C4' energy: -15.652 flat angles C4'-P-C4' energy: -14.392 flat angles P-C4'-P energy: -6.666 tors. eta vs tors. theta energy: -16.356 Dist. restrs. and SS energy: 0.145 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 142 Temperature: 1.250000 Total energy: -161.772045 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -161.772045 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -162.096697 (E_RNA) where: Base-Base interactions energy: -104.896 where: short stacking energy: -50.809 Base-Backbone interact. energy: -0.897 local terms energy: -56.304015 where: bonds (distance) C4'-P energy: -11.841 bonds (distance) P-C4' energy: -6.287 flat angles C4'-P-C4' energy: -14.981 flat angles P-C4'-P energy: -10.918 tors. eta vs tors. theta energy: -12.276 Dist. restrs. and SS energy: 0.325 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 142 Temperature: 1.300000 Total energy: -162.002903 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -162.002903 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -162.002903 (E_RNA) where: Base-Base interactions energy: -105.074 where: short stacking energy: -47.713 Base-Backbone interact. energy: -0.214 local terms energy: -56.715228 where: bonds (distance) C4'-P energy: -12.536 bonds (distance) P-C4' energy: -14.653 flat angles C4'-P-C4' energy: -7.597 flat angles P-C4'-P energy: -6.210 tors. eta vs tors. theta energy: -15.719 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: 10, replica: 2 ===================================== Write number: 142 Temperature: 1.350000 Total energy: -171.934508 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -171.934508 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -172.259571 (E_RNA) where: Base-Base interactions energy: -113.117 where: short stacking energy: -54.297 Base-Backbone interact. energy: -0.004 local terms energy: -59.138639 where: bonds (distance) C4'-P energy: -8.997 bonds (distance) P-C4' energy: -15.253 flat angles C4'-P-C4' energy: -11.738 flat angles P-C4'-P energy: -8.661 tors. eta vs tors. theta energy: -14.490 Dist. restrs. and SS energy: 0.325 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 143 Temperature: 0.900000 Total energy: -254.742208 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -254.742208 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -255.015975 (E_RNA) where: Base-Base interactions energy: -177.099 where: short stacking energy: -77.602 Base-Backbone interact. energy: -0.113 local terms energy: -77.803763 where: bonds (distance) C4'-P energy: -14.709 bonds (distance) P-C4' energy: -15.526 flat angles C4'-P-C4' energy: -17.203 flat angles P-C4'-P energy: -10.968 tors. eta vs tors. theta energy: -19.397 Dist. restrs. and SS energy: 0.274 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 143 Temperature: 0.950000 Total energy: -224.235031 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -224.235031 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -224.922089 (E_RNA) where: Base-Base interactions energy: -146.484 where: short stacking energy: -72.272 Base-Backbone interact. energy: -0.602 local terms energy: -77.836218 where: bonds (distance) C4'-P energy: -11.791 bonds (distance) P-C4' energy: -14.341 flat angles C4'-P-C4' energy: -17.562 flat angles P-C4'-P energy: -12.113 tors. eta vs tors. theta energy: -22.029 Dist. restrs. and SS energy: 0.687 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 143 Temperature: 1.000000 Total energy: -233.707524 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -233.707524 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -233.925085 (E_RNA) where: Base-Base interactions energy: -151.701 where: short stacking energy: -74.738 Base-Backbone interact. energy: -0.225 local terms energy: -81.999222 where: bonds (distance) C4'-P energy: -13.058 bonds (distance) P-C4' energy: -19.113 flat angles C4'-P-C4' energy: -15.682 flat angles P-C4'-P energy: -10.795 tors. eta vs tors. theta energy: -23.351 Dist. restrs. and SS energy: 0.218 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 143 Temperature: 1.050000 Total energy: -228.497327 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -228.497327 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -228.541687 (E_RNA) where: Base-Base interactions energy: -157.202 where: short stacking energy: -65.457 Base-Backbone interact. energy: -0.582 local terms energy: -70.757506 where: bonds (distance) C4'-P energy: -13.253 bonds (distance) P-C4' energy: -10.257 flat angles C4'-P-C4' energy: -17.363 flat angles P-C4'-P energy: -7.880 tors. eta vs tors. theta energy: -22.004 Dist. restrs. and SS energy: 0.044 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 143 Temperature: 1.100000 Total energy: -219.123443 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -219.123443 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -219.590575 (E_RNA) where: Base-Base interactions energy: -151.395 where: short stacking energy: -62.157 Base-Backbone interact. energy: 1.782 local terms energy: -69.977828 where: bonds (distance) C4'-P energy: -11.584 bonds (distance) P-C4' energy: -17.659 flat angles C4'-P-C4' energy: -18.088 flat angles P-C4'-P energy: -3.476 tors. eta vs tors. theta energy: -19.170 Dist. restrs. and SS energy: 0.467 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 143 Temperature: 1.150000 Total energy: -200.866953 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -200.866953 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -201.441579 (E_RNA) where: Base-Base interactions energy: -122.734 where: short stacking energy: -55.423 Base-Backbone interact. energy: -0.290 local terms energy: -78.417633 where: bonds (distance) C4'-P energy: -18.030 bonds (distance) P-C4' energy: -16.558 flat angles C4'-P-C4' energy: -15.527 flat angles P-C4'-P energy: -9.503 tors. eta vs tors. theta energy: -18.799 Dist. restrs. and SS energy: 0.575 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 143 Temperature: 1.200000 Total energy: -182.528637 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -182.528637 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -182.819933 (E_RNA) where: Base-Base interactions energy: -125.075 where: short stacking energy: -61.710 Base-Backbone interact. energy: 3.405 local terms energy: -61.149979 where: bonds (distance) C4'-P energy: -6.347 bonds (distance) P-C4' energy: -12.564 flat angles C4'-P-C4' energy: -16.666 flat angles P-C4'-P energy: -8.460 tors. eta vs tors. theta energy: -17.112 Dist. restrs. and SS energy: 0.291 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 143 Temperature: 1.250000 Total energy: -163.031822 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -163.031822 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -163.125203 (E_RNA) where: Base-Base interactions energy: -96.088 where: short stacking energy: -41.162 Base-Backbone interact. energy: 0.148 local terms energy: -67.185090 where: bonds (distance) C4'-P energy: -9.634 bonds (distance) P-C4' energy: -18.414 flat angles C4'-P-C4' energy: -14.565 flat angles P-C4'-P energy: -11.443 tors. eta vs tors. theta energy: -13.129 Dist. restrs. and SS energy: 0.093 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 143 Temperature: 1.300000 Total energy: -150.799924 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -150.799924 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -150.846324 (E_RNA) where: Base-Base interactions energy: -93.392 where: short stacking energy: -43.942 Base-Backbone interact. energy: -0.876 local terms energy: -56.577405 where: bonds (distance) C4'-P energy: -11.832 bonds (distance) P-C4' energy: -12.923 flat angles C4'-P-C4' energy: -17.448 flat angles P-C4'-P energy: -6.687 tors. eta vs tors. theta energy: -7.688 Dist. restrs. and SS energy: 0.046 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 143 Temperature: 1.350000 Total energy: -172.846678 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -172.846678 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -173.058777 (E_RNA) where: Base-Base interactions energy: -103.562 where: short stacking energy: -48.502 Base-Backbone interact. energy: -0.748 local terms energy: -68.748491 where: bonds (distance) C4'-P energy: -15.008 bonds (distance) P-C4' energy: -16.628 flat angles C4'-P-C4' energy: -17.261 flat angles P-C4'-P energy: -8.805 tors. eta vs tors. theta energy: -11.046 Dist. restrs. and SS energy: 0.212 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 144 Temperature: 0.900000 Total energy: -246.939553 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -246.939553 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -247.191126 (E_RNA) where: Base-Base interactions energy: -167.267 where: short stacking energy: -68.148 Base-Backbone interact. energy: -0.475 local terms energy: -79.448863 where: bonds (distance) C4'-P energy: -13.049 bonds (distance) P-C4' energy: -16.586 flat angles C4'-P-C4' energy: -18.027 flat angles P-C4'-P energy: -11.868 tors. eta vs tors. theta energy: -19.918 Dist. restrs. and SS energy: 0.252 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 144 Temperature: 0.950000 Total energy: -246.286331 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -246.286331 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -246.378939 (E_RNA) where: Base-Base interactions energy: -164.065 where: short stacking energy: -68.397 Base-Backbone interact. energy: -0.092 local terms energy: -82.222799 where: bonds (distance) C4'-P energy: -17.455 bonds (distance) P-C4' energy: -16.868 flat angles C4'-P-C4' energy: -15.294 flat angles P-C4'-P energy: -10.765 tors. eta vs tors. theta energy: -21.840 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: 3, replica: 8 ===================================== Write number: 144 Temperature: 1.000000 Total energy: -231.778124 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -231.778124 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -231.910455 (E_RNA) where: Base-Base interactions energy: -150.107 where: short stacking energy: -63.995 Base-Backbone interact. energy: -0.331 local terms energy: -81.472505 where: bonds (distance) C4'-P energy: -17.248 bonds (distance) P-C4' energy: -17.576 flat angles C4'-P-C4' energy: -17.264 flat angles P-C4'-P energy: -10.325 tors. eta vs tors. theta energy: -19.059 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: 4, replica: 7 ===================================== Write number: 144 Temperature: 1.050000 Total energy: -230.534973 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -230.534973 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -230.735112 (E_RNA) where: Base-Base interactions energy: -152.674 where: short stacking energy: -58.994 Base-Backbone interact. energy: -0.368 local terms energy: -77.692862 where: bonds (distance) C4'-P energy: -12.702 bonds (distance) P-C4' energy: -14.944 flat angles C4'-P-C4' energy: -16.265 flat angles P-C4'-P energy: -15.031 tors. eta vs tors. theta energy: -18.750 Dist. restrs. and SS energy: 0.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 144 Temperature: 1.100000 Total energy: -211.200780 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -211.200780 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -211.642612 (E_RNA) where: Base-Base interactions energy: -143.456 where: short stacking energy: -57.590 Base-Backbone interact. energy: -0.219 local terms energy: -67.967284 where: bonds (distance) C4'-P energy: -10.555 bonds (distance) P-C4' energy: -17.435 flat angles C4'-P-C4' energy: -16.144 flat angles P-C4'-P energy: -5.238 tors. eta vs tors. theta energy: -18.595 Dist. restrs. and SS energy: 0.442 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 144 Temperature: 1.150000 Total energy: -195.518901 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -195.518901 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -195.522696 (E_RNA) where: Base-Base interactions energy: -126.864 where: short stacking energy: -56.777 Base-Backbone interact. energy: -0.201 local terms energy: -68.458112 where: bonds (distance) C4'-P energy: -12.438 bonds (distance) P-C4' energy: -17.344 flat angles C4'-P-C4' energy: -14.615 flat angles P-C4'-P energy: -10.108 tors. eta vs tors. theta energy: -13.954 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: 1 ===================================== Write number: 144 Temperature: 1.200000 Total energy: -165.726948 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -165.726948 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -165.742361 (E_RNA) where: Base-Base interactions energy: -99.590 where: short stacking energy: -50.150 Base-Backbone interact. energy: -0.093 local terms energy: -66.059154 where: bonds (distance) C4'-P energy: -12.416 bonds (distance) P-C4' energy: -17.535 flat angles C4'-P-C4' energy: -17.114 flat angles P-C4'-P energy: -8.707 tors. eta vs tors. theta energy: -10.287 Dist. restrs. and SS energy: 0.015 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 144 Temperature: 1.250000 Total energy: -169.235480 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -169.235480 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -169.235480 (E_RNA) where: Base-Base interactions energy: -115.834 where: short stacking energy: -46.302 Base-Backbone interact. energy: -0.118 local terms energy: -53.283844 where: bonds (distance) C4'-P energy: -9.812 bonds (distance) P-C4' energy: -14.752 flat angles C4'-P-C4' energy: -13.148 flat angles P-C4'-P energy: -9.446 tors. eta vs tors. theta energy: -6.125 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 144 Temperature: 1.300000 Total energy: -165.616003 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -165.616003 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -165.728381 (E_RNA) where: Base-Base interactions energy: -104.436 where: short stacking energy: -47.862 Base-Backbone interact. energy: -0.202 local terms energy: -61.090150 where: bonds (distance) C4'-P energy: -9.291 bonds (distance) P-C4' energy: -12.273 flat angles C4'-P-C4' energy: -17.851 flat angles P-C4'-P energy: -12.026 tors. eta vs tors. theta energy: -9.649 Dist. restrs. and SS energy: 0.112 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 144 Temperature: 1.350000 Total energy: -154.436861 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -154.436861 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -154.439739 (E_RNA) where: Base-Base interactions energy: -87.470 where: short stacking energy: -44.660 Base-Backbone interact. energy: -0.250 local terms energy: -66.719418 where: bonds (distance) C4'-P energy: -13.016 bonds (distance) P-C4' energy: -17.548 flat angles C4'-P-C4' energy: -16.056 flat angles P-C4'-P energy: -13.083 tors. eta vs tors. theta energy: -7.017 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: 6 ===================================== Write number: 145 Temperature: 0.900000 Total energy: -241.738473 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -241.738473 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -242.162223 (E_RNA) where: Base-Base interactions energy: -158.751 where: short stacking energy: -66.678 Base-Backbone interact. energy: -0.544 local terms energy: -82.867350 where: bonds (distance) C4'-P energy: -11.820 bonds (distance) P-C4' energy: -19.598 flat angles C4'-P-C4' energy: -16.203 flat angles P-C4'-P energy: -11.850 tors. eta vs tors. theta energy: -23.395 Dist. restrs. and SS energy: 0.424 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 145 Temperature: 0.950000 Total energy: -242.477227 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -242.477227 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -242.869576 (E_RNA) where: Base-Base interactions energy: -166.333 where: short stacking energy: -63.382 Base-Backbone interact. energy: -0.645 local terms energy: -75.890789 where: bonds (distance) C4'-P energy: -13.314 bonds (distance) P-C4' energy: -16.068 flat angles C4'-P-C4' energy: -14.752 flat angles P-C4'-P energy: -7.899 tors. eta vs tors. theta energy: -23.857 Dist. restrs. and SS energy: 0.392 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 145 Temperature: 1.000000 Total energy: -224.203781 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -224.203781 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -224.853672 (E_RNA) where: Base-Base interactions energy: -151.082 where: short stacking energy: -70.702 Base-Backbone interact. energy: -0.465 local terms energy: -73.306446 where: bonds (distance) C4'-P energy: -18.692 bonds (distance) P-C4' energy: -8.854 flat angles C4'-P-C4' energy: -16.039 flat angles P-C4'-P energy: -10.279 tors. eta vs tors. theta energy: -19.442 Dist. restrs. and SS energy: 0.650 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 145 Temperature: 1.050000 Total energy: -210.540037 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -210.540037 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -211.232016 (E_RNA) where: Base-Base interactions energy: -143.765 where: short stacking energy: -63.208 Base-Backbone interact. energy: -0.000 local terms energy: -67.466125 where: bonds (distance) C4'-P energy: -11.579 bonds (distance) P-C4' energy: -15.784 flat angles C4'-P-C4' energy: -16.430 flat angles P-C4'-P energy: -10.902 tors. eta vs tors. theta energy: -12.771 Dist. restrs. and SS energy: 0.692 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 145 Temperature: 1.100000 Total energy: -188.751524 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -188.751524 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -188.849252 (E_RNA) where: Base-Base interactions energy: -111.540 where: short stacking energy: -53.561 Base-Backbone interact. energy: -0.288 local terms energy: -77.021830 where: bonds (distance) C4'-P energy: -14.656 bonds (distance) P-C4' energy: -17.079 flat angles C4'-P-C4' energy: -18.797 flat angles P-C4'-P energy: -12.854 tors. eta vs tors. theta energy: -13.636 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: 10 ===================================== Write number: 145 Temperature: 1.150000 Total energy: -193.385807 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -193.385807 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -193.518009 (E_RNA) where: Base-Base interactions energy: -122.286 where: short stacking energy: -64.148 Base-Backbone interact. energy: -0.147 local terms energy: -71.085364 where: bonds (distance) C4'-P energy: -15.105 bonds (distance) P-C4' energy: -16.711 flat angles C4'-P-C4' energy: -15.724 flat angles P-C4'-P energy: -9.171 tors. eta vs tors. theta energy: -14.374 Dist. restrs. and SS energy: 0.132 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 145 Temperature: 1.200000 Total energy: -191.873843 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -191.873843 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -192.183969 (E_RNA) where: Base-Base interactions energy: -119.054 where: short stacking energy: -58.683 Base-Backbone interact. energy: -0.439 local terms energy: -72.690634 where: bonds (distance) C4'-P energy: -14.027 bonds (distance) P-C4' energy: -16.994 flat angles C4'-P-C4' energy: -17.155 flat angles P-C4'-P energy: -11.400 tors. eta vs tors. theta energy: -13.114 Dist. restrs. and SS energy: 0.310 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 145 Temperature: 1.250000 Total energy: -167.890921 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -167.890921 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -168.107736 (E_RNA) where: Base-Base interactions energy: -109.052 where: short stacking energy: -44.188 Base-Backbone interact. energy: -0.604 local terms energy: -58.451639 where: bonds (distance) C4'-P energy: -16.148 bonds (distance) P-C4' energy: -15.526 flat angles C4'-P-C4' energy: -15.244 flat angles P-C4'-P energy: -6.039 tors. eta vs tors. theta energy: -5.495 Dist. restrs. and SS energy: 0.217 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 145 Temperature: 1.300000 Total energy: -175.238236 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -175.238236 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -175.248756 (E_RNA) where: Base-Base interactions energy: -124.073 where: short stacking energy: -55.163 Base-Backbone interact. energy: 0.481 local terms energy: -51.656791 where: bonds (distance) C4'-P energy: -10.930 bonds (distance) P-C4' energy: -12.418 flat angles C4'-P-C4' energy: -7.735 flat angles P-C4'-P energy: -7.709 tors. eta vs tors. theta energy: -12.865 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: 10, replica: 3 ===================================== Write number: 145 Temperature: 1.350000 Total energy: -153.337946 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -153.337946 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -153.637616 (E_RNA) where: Base-Base interactions energy: -96.896 where: short stacking energy: -45.554 Base-Backbone interact. energy: 0.257 local terms energy: -56.999281 where: bonds (distance) C4'-P energy: -10.474 bonds (distance) P-C4' energy: -14.433 flat angles C4'-P-C4' energy: -11.221 flat angles P-C4'-P energy: -5.286 tors. eta vs tors. theta energy: -15.586 Dist. restrs. and SS energy: 0.300 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 146 Temperature: 0.900000 Total energy: -252.583039 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -252.583039 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -253.089187 (E_RNA) where: Base-Base interactions energy: -171.068 where: short stacking energy: -71.154 Base-Backbone interact. energy: -0.002 local terms energy: -82.018569 where: bonds (distance) C4'-P energy: -18.166 bonds (distance) P-C4' energy: -16.849 flat angles C4'-P-C4' energy: -17.531 flat angles P-C4'-P energy: -8.680 tors. eta vs tors. theta energy: -20.792 Dist. restrs. and SS energy: 0.506 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 146 Temperature: 0.950000 Total energy: -245.203204 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -245.203204 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -245.726799 (E_RNA) where: Base-Base interactions energy: -167.140 where: short stacking energy: -71.118 Base-Backbone interact. energy: 0.016 local terms energy: -78.602605 where: bonds (distance) C4'-P energy: -14.142 bonds (distance) P-C4' energy: -17.287 flat angles C4'-P-C4' energy: -15.024 flat angles P-C4'-P energy: -14.986 tors. eta vs tors. theta energy: -17.164 Dist. restrs. and SS energy: 0.524 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 146 Temperature: 1.000000 Total energy: -239.812557 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -239.812557 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -240.245055 (E_RNA) where: Base-Base interactions energy: -158.667 where: short stacking energy: -72.731 Base-Backbone interact. energy: -0.242 local terms energy: -81.336329 where: bonds (distance) C4'-P energy: -15.844 bonds (distance) P-C4' energy: -13.263 flat angles C4'-P-C4' energy: -15.068 flat angles P-C4'-P energy: -13.339 tors. eta vs tors. theta energy: -23.822 Dist. restrs. and SS energy: 0.432 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 146 Temperature: 1.050000 Total energy: -203.115325 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -203.115325 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -203.115325 (E_RNA) where: Base-Base interactions energy: -124.689 where: short stacking energy: -60.938 Base-Backbone interact. energy: -0.132 local terms energy: -78.294391 where: bonds (distance) C4'-P energy: -11.399 bonds (distance) P-C4' energy: -19.560 flat angles C4'-P-C4' energy: -14.433 flat angles P-C4'-P energy: -13.398 tors. eta vs tors. theta energy: -19.505 Dist. restrs. and SS energy: 0.000 (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: 146 Temperature: 1.100000 Total energy: -191.833944 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -191.833944 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -191.899292 (E_RNA) where: Base-Base interactions energy: -120.858 where: short stacking energy: -57.945 Base-Backbone interact. energy: -0.262 local terms energy: -70.778959 where: bonds (distance) C4'-P energy: -16.344 bonds (distance) P-C4' energy: -17.957 flat angles C4'-P-C4' energy: -15.230 flat angles P-C4'-P energy: -10.024 tors. eta vs tors. theta energy: -11.224 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: 146 Temperature: 1.150000 Total energy: -180.197900 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -180.197900 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -180.750454 (E_RNA) where: Base-Base interactions energy: -113.690 where: short stacking energy: -44.627 Base-Backbone interact. energy: -0.525 local terms energy: -66.535733 where: bonds (distance) C4'-P energy: -15.489 bonds (distance) P-C4' energy: -15.840 flat angles C4'-P-C4' energy: -10.707 flat angles P-C4'-P energy: -10.158 tors. eta vs tors. theta energy: -14.342 Dist. restrs. and SS energy: 0.553 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 146 Temperature: 1.200000 Total energy: -171.446069 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -171.446069 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -171.599390 (E_RNA) where: Base-Base interactions energy: -103.447 where: short stacking energy: -50.018 Base-Backbone interact. energy: -0.052 local terms energy: -68.100221 where: bonds (distance) C4'-P energy: -15.500 bonds (distance) P-C4' energy: -19.793 flat angles C4'-P-C4' energy: -14.785 flat angles P-C4'-P energy: -8.516 tors. eta vs tors. theta energy: -9.506 Dist. restrs. and SS energy: 0.153 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 146 Temperature: 1.250000 Total energy: -189.287031 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -189.287031 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -189.396209 (E_RNA) where: Base-Base interactions energy: -121.594 where: short stacking energy: -61.696 Base-Backbone interact. energy: -0.778 local terms energy: -67.024604 where: bonds (distance) C4'-P energy: -17.864 bonds (distance) P-C4' energy: -16.000 flat angles C4'-P-C4' energy: -14.631 flat angles P-C4'-P energy: -3.959 tors. eta vs tors. theta energy: -14.571 Dist. restrs. and SS energy: 0.109 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 146 Temperature: 1.300000 Total energy: -163.941111 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -163.941111 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -163.941111 (E_RNA) where: Base-Base interactions energy: -99.045 where: short stacking energy: -41.386 Base-Backbone interact. energy: -1.287 local terms energy: -63.609371 where: bonds (distance) C4'-P energy: -13.161 bonds (distance) P-C4' energy: -15.001 flat angles C4'-P-C4' energy: -15.852 flat angles P-C4'-P energy: -10.918 tors. eta vs tors. theta energy: -8.677 Dist. restrs. and SS energy: 0.000 (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: 146 Temperature: 1.350000 Total energy: -178.795059 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -178.795059 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -178.795059 (E_RNA) where: Base-Base interactions energy: -116.661 where: short stacking energy: -51.870 Base-Backbone interact. energy: -0.874 local terms energy: -61.260226 where: bonds (distance) C4'-P energy: -15.498 bonds (distance) P-C4' energy: -16.791 flat angles C4'-P-C4' energy: -9.330 flat angles P-C4'-P energy: -6.848 tors. eta vs tors. theta energy: -12.793 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: 1, replica: 6 ===================================== Write number: 147 Temperature: 0.900000 Total energy: -244.952872 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -244.952872 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -245.339132 (E_RNA) where: Base-Base interactions energy: -166.858 where: short stacking energy: -78.419 Base-Backbone interact. energy: 0.293 local terms energy: -78.774140 where: bonds (distance) C4'-P energy: -15.084 bonds (distance) P-C4' energy: -10.312 flat angles C4'-P-C4' energy: -16.786 flat angles P-C4'-P energy: -13.750 tors. eta vs tors. theta energy: -22.843 Dist. restrs. and SS energy: 0.386 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 147 Temperature: 0.950000 Total energy: -242.571950 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -242.571950 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -242.775531 (E_RNA) where: Base-Base interactions energy: -158.233 where: short stacking energy: -75.439 Base-Backbone interact. energy: -0.063 local terms energy: -84.479125 where: bonds (distance) C4'-P energy: -15.957 bonds (distance) P-C4' energy: -17.592 flat angles C4'-P-C4' energy: -15.038 flat angles P-C4'-P energy: -12.249 tors. eta vs tors. theta energy: -23.644 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: 3, replica: 8 ===================================== Write number: 147 Temperature: 1.000000 Total energy: -217.558001 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -217.558001 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -218.085968 (E_RNA) where: Base-Base interactions energy: -142.272 where: short stacking energy: -55.964 Base-Backbone interact. energy: -1.306 local terms energy: -74.507459 where: bonds (distance) C4'-P energy: -14.602 bonds (distance) P-C4' energy: -14.979 flat angles C4'-P-C4' energy: -16.728 flat angles P-C4'-P energy: -11.248 tors. eta vs tors. theta energy: -16.950 Dist. restrs. and SS energy: 0.528 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 147 Temperature: 1.050000 Total energy: -224.788140 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -224.788140 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -224.883235 (E_RNA) where: Base-Base interactions energy: -146.021 where: short stacking energy: -55.208 Base-Backbone interact. energy: -0.554 local terms energy: -78.308019 where: bonds (distance) C4'-P energy: -15.563 bonds (distance) P-C4' energy: -15.212 flat angles C4'-P-C4' energy: -17.888 flat angles P-C4'-P energy: -10.207 tors. eta vs tors. theta energy: -19.438 Dist. restrs. and SS energy: 0.095 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 147 Temperature: 1.100000 Total energy: -208.667501 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -208.667501 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -208.710834 (E_RNA) where: Base-Base interactions energy: -138.793 where: short stacking energy: -69.968 Base-Backbone interact. energy: -0.952 local terms energy: -68.965664 where: bonds (distance) C4'-P energy: -13.993 bonds (distance) P-C4' energy: -14.246 flat angles C4'-P-C4' energy: -16.019 flat angles P-C4'-P energy: -9.896 tors. eta vs tors. theta energy: -14.812 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: 7 ===================================== Write number: 147 Temperature: 1.150000 Total energy: -187.987465 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -187.987465 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -188.007175 (E_RNA) where: Base-Base interactions energy: -114.769 where: short stacking energy: -61.108 Base-Backbone interact. energy: -0.936 local terms energy: -72.301517 where: bonds (distance) C4'-P energy: -11.038 bonds (distance) P-C4' energy: -17.516 flat angles C4'-P-C4' energy: -17.319 flat angles P-C4'-P energy: -10.097 tors. eta vs tors. theta energy: -16.331 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: 7, replica: 9 ===================================== Write number: 147 Temperature: 1.200000 Total energy: -183.290943 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -183.290943 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -183.293051 (E_RNA) where: Base-Base interactions energy: -111.353 where: short stacking energy: -57.204 Base-Backbone interact. energy: -0.498 local terms energy: -71.442316 where: bonds (distance) C4'-P energy: -14.164 bonds (distance) P-C4' energy: -17.070 flat angles C4'-P-C4' energy: -10.803 flat angles P-C4'-P energy: -12.156 tors. eta vs tors. theta energy: -17.250 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: 3 ===================================== Write number: 147 Temperature: 1.250000 Total energy: -154.378679 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -154.378679 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -154.471714 (E_RNA) where: Base-Base interactions energy: -95.696 where: short stacking energy: -45.403 Base-Backbone interact. energy: -0.238 local terms energy: -58.538294 where: bonds (distance) C4'-P energy: -9.176 bonds (distance) P-C4' energy: -16.468 flat angles C4'-P-C4' energy: -14.399 flat angles P-C4'-P energy: -7.831 tors. eta vs tors. theta energy: -10.664 Dist. restrs. and SS energy: 0.093 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 147 Temperature: 1.300000 Total energy: -180.642610 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -180.642610 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -181.180420 (E_RNA) where: Base-Base interactions energy: -119.016 where: short stacking energy: -56.367 Base-Backbone interact. energy: -0.403 local terms energy: -61.761783 where: bonds (distance) C4'-P energy: -11.403 bonds (distance) P-C4' energy: -12.852 flat angles C4'-P-C4' energy: -15.710 flat angles P-C4'-P energy: -6.923 tors. eta vs tors. theta energy: -14.875 Dist. restrs. and SS energy: 0.538 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 147 Temperature: 1.350000 Total energy: -155.932991 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -155.932991 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -156.039689 (E_RNA) where: Base-Base interactions energy: -93.041 where: short stacking energy: -43.480 Base-Backbone interact. energy: 2.721 local terms energy: -65.720640 where: bonds (distance) C4'-P energy: -15.740 bonds (distance) P-C4' energy: -13.457 flat angles C4'-P-C4' energy: -16.913 flat angles P-C4'-P energy: -8.512 tors. eta vs tors. theta energy: -11.098 Dist. restrs. and SS energy: 0.107 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 148 Temperature: 0.900000 Total energy: -244.257832 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -244.257832 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -244.568251 (E_RNA) where: Base-Base interactions energy: -165.067 where: short stacking energy: -72.236 Base-Backbone interact. energy: -0.014 local terms energy: -79.487162 where: bonds (distance) C4'-P energy: -15.247 bonds (distance) P-C4' energy: -17.371 flat angles C4'-P-C4' energy: -14.094 flat angles P-C4'-P energy: -12.005 tors. eta vs tors. theta energy: -20.770 Dist. restrs. and SS energy: 0.310 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 148 Temperature: 0.950000 Total energy: -239.326268 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -239.326268 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -239.558157 (E_RNA) where: Base-Base interactions energy: -158.946 where: short stacking energy: -69.009 Base-Backbone interact. energy: -0.019 local terms energy: -80.593112 where: bonds (distance) C4'-P energy: -15.530 bonds (distance) P-C4' energy: -13.883 flat angles C4'-P-C4' energy: -14.891 flat angles P-C4'-P energy: -12.231 tors. eta vs tors. theta energy: -24.058 Dist. restrs. and SS energy: 0.232 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 148 Temperature: 1.000000 Total energy: -220.593988 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -220.593988 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -220.599133 (E_RNA) where: Base-Base interactions energy: -141.099 where: short stacking energy: -65.266 Base-Backbone interact. energy: -0.352 local terms energy: -79.148270 where: bonds (distance) C4'-P energy: -13.004 bonds (distance) P-C4' energy: -18.662 flat angles C4'-P-C4' energy: -16.905 flat angles P-C4'-P energy: -11.812 tors. eta vs tors. theta energy: -18.765 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: 4, replica: 8 ===================================== Write number: 148 Temperature: 1.050000 Total energy: -226.318029 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -226.318029 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -226.611013 (E_RNA) where: Base-Base interactions energy: -151.486 where: short stacking energy: -74.830 Base-Backbone interact. energy: -0.225 local terms energy: -74.900184 where: bonds (distance) C4'-P energy: -13.464 bonds (distance) P-C4' energy: -13.782 flat angles C4'-P-C4' energy: -15.546 flat angles P-C4'-P energy: -12.985 tors. eta vs tors. theta energy: -19.123 Dist. restrs. and SS energy: 0.293 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 148 Temperature: 1.100000 Total energy: -211.171030 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -211.171030 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -211.513714 (E_RNA) where: Base-Base interactions energy: -141.412 where: short stacking energy: -63.323 Base-Backbone interact. energy: -0.120 local terms energy: -69.982119 where: bonds (distance) C4'-P energy: -17.099 bonds (distance) P-C4' energy: -11.497 flat angles C4'-P-C4' energy: -14.924 flat angles P-C4'-P energy: -7.779 tors. eta vs tors. theta energy: -18.682 Dist. restrs. and SS energy: 0.343 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 148 Temperature: 1.150000 Total energy: -177.948208 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -177.948208 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -177.969228 (E_RNA) where: Base-Base interactions energy: -114.246 where: short stacking energy: -59.163 Base-Backbone interact. energy: -0.048 local terms energy: -63.675955 where: bonds (distance) C4'-P energy: -10.383 bonds (distance) P-C4' energy: -13.707 flat angles C4'-P-C4' energy: -14.996 flat angles P-C4'-P energy: -9.530 tors. eta vs tors. theta energy: -15.060 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: 3 ===================================== Write number: 148 Temperature: 1.200000 Total energy: -178.891035 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -178.891035 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -178.923762 (E_RNA) where: Base-Base interactions energy: -116.381 where: short stacking energy: -44.445 Base-Backbone interact. energy: -0.462 local terms energy: -62.080799 where: bonds (distance) C4'-P energy: -11.547 bonds (distance) P-C4' energy: -17.055 flat angles C4'-P-C4' energy: -13.588 flat angles P-C4'-P energy: -10.609 tors. eta vs tors. theta energy: -9.280 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: 9 ===================================== Write number: 148 Temperature: 1.250000 Total energy: -157.391861 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -157.391861 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -157.498261 (E_RNA) where: Base-Base interactions energy: -104.730 where: short stacking energy: -43.990 Base-Backbone interact. energy: -0.249 local terms energy: -52.518578 where: bonds (distance) C4'-P energy: -13.951 bonds (distance) P-C4' energy: -10.462 flat angles C4'-P-C4' energy: -10.552 flat angles P-C4'-P energy: -11.683 tors. eta vs tors. theta energy: -5.871 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: 9, replica: 1 ===================================== Write number: 148 Temperature: 1.300000 Total energy: -159.671605 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -159.671605 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -159.736418 (E_RNA) where: Base-Base interactions energy: -104.516 where: short stacking energy: -43.071 Base-Backbone interact. energy: -0.042 local terms energy: -55.178869 where: bonds (distance) C4'-P energy: -12.664 bonds (distance) P-C4' energy: -16.631 flat angles C4'-P-C4' energy: -12.015 flat angles P-C4'-P energy: -5.067 tors. eta vs tors. theta energy: -8.802 Dist. restrs. and SS energy: 0.065 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 148 Temperature: 1.350000 Total energy: -155.196951 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -155.196951 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -155.372009 (E_RNA) where: Base-Base interactions energy: -87.649 where: short stacking energy: -35.440 Base-Backbone interact. energy: -0.433 local terms energy: -67.290542 where: bonds (distance) C4'-P energy: -16.172 bonds (distance) P-C4' energy: -15.839 flat angles C4'-P-C4' energy: -14.550 flat angles P-C4'-P energy: -12.575 tors. eta vs tors. theta energy: -8.154 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: 1, replica: 6 ===================================== Write number: 149 Temperature: 0.900000 Total energy: -244.592607 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -244.592607 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -245.097683 (E_RNA) where: Base-Base interactions energy: -169.232 where: short stacking energy: -59.837 Base-Backbone interact. energy: -0.986 local terms energy: -74.879214 where: bonds (distance) C4'-P energy: -17.525 bonds (distance) P-C4' energy: -11.284 flat angles C4'-P-C4' energy: -14.162 flat angles P-C4'-P energy: -13.267 tors. eta vs tors. theta energy: -18.641 Dist. restrs. and SS energy: 0.505 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 149 Temperature: 0.950000 Total energy: -235.128387 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -235.128387 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -235.404856 (E_RNA) where: Base-Base interactions energy: -158.138 where: short stacking energy: -70.925 Base-Backbone interact. energy: -1.592 local terms energy: -75.674135 where: bonds (distance) C4'-P energy: -15.173 bonds (distance) P-C4' energy: -14.877 flat angles C4'-P-C4' energy: -16.210 flat angles P-C4'-P energy: -9.761 tors. eta vs tors. theta energy: -19.652 Dist. restrs. and SS energy: 0.276 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 149 Temperature: 1.000000 Total energy: -230.088119 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -230.088119 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -230.574691 (E_RNA) where: Base-Base interactions energy: -156.854 where: short stacking energy: -66.492 Base-Backbone interact. energy: -0.175 local terms energy: -73.546445 where: bonds (distance) C4'-P energy: -15.298 bonds (distance) P-C4' energy: -17.439 flat angles C4'-P-C4' energy: -11.433 flat angles P-C4'-P energy: -10.220 tors. eta vs tors. theta energy: -19.156 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: 4, replica: 5 ===================================== Write number: 149 Temperature: 1.050000 Total energy: -222.029469 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -222.029469 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -222.280832 (E_RNA) where: Base-Base interactions energy: -145.633 where: short stacking energy: -68.123 Base-Backbone interact. energy: -0.992 local terms energy: -75.656232 where: bonds (distance) C4'-P energy: -14.527 bonds (distance) P-C4' energy: -16.117 flat angles C4'-P-C4' energy: -14.780 flat angles P-C4'-P energy: -9.710 tors. eta vs tors. theta energy: -20.522 Dist. restrs. and SS energy: 0.251 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 149 Temperature: 1.100000 Total energy: -209.065464 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -209.065464 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -209.424831 (E_RNA) where: Base-Base interactions energy: -136.250 where: short stacking energy: -69.585 Base-Backbone interact. energy: -0.691 local terms energy: -72.483298 where: bonds (distance) C4'-P energy: -11.497 bonds (distance) P-C4' energy: -16.500 flat angles C4'-P-C4' energy: -16.578 flat angles P-C4'-P energy: -9.962 tors. eta vs tors. theta energy: -17.946 Dist. restrs. and SS energy: 0.359 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 149 Temperature: 1.150000 Total energy: -168.923619 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -168.923619 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -169.216272 (E_RNA) where: Base-Base interactions energy: -99.904 where: short stacking energy: -39.714 Base-Backbone interact. energy: -0.363 local terms energy: -68.949740 where: bonds (distance) C4'-P energy: -14.133 bonds (distance) P-C4' energy: -15.453 flat angles C4'-P-C4' energy: -17.695 flat angles P-C4'-P energy: -10.635 tors. eta vs tors. theta energy: -11.034 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: 7 ===================================== Write number: 149 Temperature: 1.200000 Total energy: -179.127012 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -179.127012 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -179.182333 (E_RNA) where: Base-Base interactions energy: -116.528 where: short stacking energy: -57.702 Base-Backbone interact. energy: -0.041 local terms energy: -62.613789 where: bonds (distance) C4'-P energy: -10.293 bonds (distance) P-C4' energy: -12.641 flat angles C4'-P-C4' energy: -16.973 flat angles P-C4'-P energy: -8.264 tors. eta vs tors. theta energy: -14.443 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: 8, replica: 1 ===================================== Write number: 149 Temperature: 1.250000 Total energy: -157.863371 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -157.863371 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -157.937718 (E_RNA) where: Base-Base interactions energy: -95.232 where: short stacking energy: -38.684 Base-Backbone interact. energy: -0.635 local terms energy: -62.070055 where: bonds (distance) C4'-P energy: -11.845 bonds (distance) P-C4' energy: -15.316 flat angles C4'-P-C4' energy: -12.669 flat angles P-C4'-P energy: -13.015 tors. eta vs tors. theta energy: -9.225 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: 9, replica: 9 ===================================== Write number: 149 Temperature: 1.300000 Total energy: -193.493667 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -193.493667 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -193.928730 (E_RNA) where: Base-Base interactions energy: -123.035 where: short stacking energy: -56.677 Base-Backbone interact. energy: -0.689 local terms energy: -70.204384 where: bonds (distance) C4'-P energy: -16.490 bonds (distance) P-C4' energy: -11.073 flat angles C4'-P-C4' energy: -15.386 flat angles P-C4'-P energy: -13.234 tors. eta vs tors. theta energy: -14.021 Dist. restrs. and SS energy: 0.435 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 149 Temperature: 1.350000 Total energy: -169.197865 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -169.197865 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -169.217578 (E_RNA) where: Base-Base interactions energy: -105.079 where: short stacking energy: -48.620 Base-Backbone interact. energy: -2.477 local terms energy: -61.661829 where: bonds (distance) C4'-P energy: -12.115 bonds (distance) P-C4' energy: -13.937 flat angles C4'-P-C4' energy: -15.646 flat angles P-C4'-P energy: -9.684 tors. eta vs tors. theta energy: -10.280 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: 1, replica: 6 ===================================== Write number: 150 Temperature: 0.900000 Total energy: -242.659630 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -242.659630 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -242.695715 (E_RNA) where: Base-Base interactions energy: -162.389 where: short stacking energy: -60.559 Base-Backbone interact. energy: -0.436 local terms energy: -79.871150 where: bonds (distance) C4'-P energy: -17.397 bonds (distance) P-C4' energy: -13.500 flat angles C4'-P-C4' energy: -17.383 flat angles P-C4'-P energy: -13.696 tors. eta vs tors. theta energy: -17.895 Dist. restrs. and SS energy: 0.036 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 150 Temperature: 0.950000 Total energy: -228.804523 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -228.804523 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -228.971258 (E_RNA) where: Base-Base interactions energy: -153.956 where: short stacking energy: -69.936 Base-Backbone interact. energy: -0.133 local terms energy: -74.882608 where: bonds (distance) C4'-P energy: -12.404 bonds (distance) P-C4' energy: -13.946 flat angles C4'-P-C4' energy: -17.627 flat angles P-C4'-P energy: -8.906 tors. eta vs tors. theta energy: -22.000 Dist. restrs. and SS energy: 0.167 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 150 Temperature: 1.000000 Total energy: -237.341844 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -237.341844 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -237.660524 (E_RNA) where: Base-Base interactions energy: -160.801 where: short stacking energy: -66.677 Base-Backbone interact. energy: -0.599 local terms energy: -76.259898 where: bonds (distance) C4'-P energy: -14.583 bonds (distance) P-C4' energy: -13.834 flat angles C4'-P-C4' energy: -14.094 flat angles P-C4'-P energy: -10.144 tors. eta vs tors. theta energy: -23.605 Dist. restrs. and SS energy: 0.319 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 150 Temperature: 1.050000 Total energy: -224.718076 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -224.718076 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -224.807261 (E_RNA) where: Base-Base interactions energy: -146.831 where: short stacking energy: -66.193 Base-Backbone interact. energy: -0.261 local terms energy: -77.715100 where: bonds (distance) C4'-P energy: -16.572 bonds (distance) P-C4' energy: -17.308 flat angles C4'-P-C4' energy: -16.158 flat angles P-C4'-P energy: -9.148 tors. eta vs tors. theta energy: -18.529 Dist. restrs. and SS energy: 0.089 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 150 Temperature: 1.100000 Total energy: -211.512588 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -211.512588 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -211.796746 (E_RNA) where: Base-Base interactions energy: -137.721 where: short stacking energy: -55.748 Base-Backbone interact. energy: -1.110 local terms energy: -72.965511 where: bonds (distance) C4'-P energy: -15.591 bonds (distance) P-C4' energy: -17.742 flat angles C4'-P-C4' energy: -14.943 flat angles P-C4'-P energy: -9.373 tors. eta vs tors. theta energy: -15.317 Dist. restrs. and SS energy: 0.284 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 150 Temperature: 1.150000 Total energy: -184.231849 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -184.231849 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -184.463640 (E_RNA) where: Base-Base interactions energy: -117.304 where: short stacking energy: -56.090 Base-Backbone interact. energy: 0.008 local terms energy: -67.167862 where: bonds (distance) C4'-P energy: -14.668 bonds (distance) P-C4' energy: -15.107 flat angles C4'-P-C4' energy: -12.730 flat angles P-C4'-P energy: -10.101 tors. eta vs tors. theta energy: -14.562 Dist. restrs. and SS energy: 0.232 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 150 Temperature: 1.200000 Total energy: -194.738735 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -194.738735 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -194.979125 (E_RNA) where: Base-Base interactions energy: -125.441 where: short stacking energy: -67.322 Base-Backbone interact. energy: -1.116 local terms energy: -68.422526 where: bonds (distance) C4'-P energy: -7.627 bonds (distance) P-C4' energy: -13.792 flat angles C4'-P-C4' energy: -16.789 flat angles P-C4'-P energy: -11.889 tors. eta vs tors. theta energy: -18.325 Dist. restrs. and SS energy: 0.240 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 150 Temperature: 1.250000 Total energy: -172.644557 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -172.644557 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -172.757956 (E_RNA) where: Base-Base interactions energy: -103.929 where: short stacking energy: -47.817 Base-Backbone interact. energy: -0.100 local terms energy: -68.729005 where: bonds (distance) C4'-P energy: -13.430 bonds (distance) P-C4' energy: -18.379 flat angles C4'-P-C4' energy: -14.996 flat angles P-C4'-P energy: -10.533 tors. eta vs tors. theta energy: -11.391 Dist. restrs. and SS energy: 0.113 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 150 Temperature: 1.300000 Total energy: -154.135305 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -154.135305 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -154.156669 (E_RNA) where: Base-Base interactions energy: -97.820 where: short stacking energy: -36.322 Base-Backbone interact. energy: -0.046 local terms energy: -56.289994 where: bonds (distance) C4'-P energy: -13.577 bonds (distance) P-C4' energy: -17.359 flat angles C4'-P-C4' energy: -10.437 flat angles P-C4'-P energy: -9.873 tors. eta vs tors. theta energy: -5.044 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: 10, replica: 9 ===================================== Write number: 150 Temperature: 1.350000 Total energy: -174.068516 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -174.068516 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -174.373955 (E_RNA) where: Base-Base interactions energy: -116.448 where: short stacking energy: -53.082 Base-Backbone interact. energy: -0.083 local terms energy: -57.842972 where: bonds (distance) C4'-P energy: -13.158 bonds (distance) P-C4' energy: -11.815 flat angles C4'-P-C4' energy: -13.318 flat angles P-C4'-P energy: -6.107 tors. eta vs tors. theta energy: -13.444 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: 1, replica: 6 ===================================== Write number: 151 Temperature: 0.900000 Total energy: -241.324001 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -241.324001 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -241.372753 (E_RNA) where: Base-Base interactions energy: -158.155 where: short stacking energy: -66.544 Base-Backbone interact. energy: -0.185 local terms energy: -83.032567 where: bonds (distance) C4'-P energy: -18.473 bonds (distance) P-C4' energy: -14.375 flat angles C4'-P-C4' energy: -16.462 flat angles P-C4'-P energy: -11.359 tors. eta vs tors. theta energy: -22.363 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: 4 ===================================== Write number: 151 Temperature: 0.950000 Total energy: -245.493446 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -245.493446 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -245.876912 (E_RNA) where: Base-Base interactions energy: -166.081 where: short stacking energy: -67.522 Base-Backbone interact. energy: -0.255 local terms energy: -79.540323 where: bonds (distance) C4'-P energy: -13.627 bonds (distance) P-C4' energy: -18.830 flat angles C4'-P-C4' energy: -15.211 flat angles P-C4'-P energy: -8.598 tors. eta vs tors. theta energy: -23.275 Dist. restrs. and SS energy: 0.383 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 151 Temperature: 1.000000 Total energy: -235.017630 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -235.017630 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -235.213362 (E_RNA) where: Base-Base interactions energy: -154.387 where: short stacking energy: -62.136 Base-Backbone interact. energy: -0.062 local terms energy: -80.764155 where: bonds (distance) C4'-P energy: -12.922 bonds (distance) P-C4' energy: -17.230 flat angles C4'-P-C4' energy: -17.740 flat angles P-C4'-P energy: -9.772 tors. eta vs tors. theta energy: -23.099 Dist. restrs. and SS energy: 0.196 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 151 Temperature: 1.050000 Total energy: -222.115139 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -222.115139 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -222.375313 (E_RNA) where: Base-Base interactions energy: -148.151 where: short stacking energy: -63.112 Base-Backbone interact. energy: -0.441 local terms energy: -73.783519 where: bonds (distance) C4'-P energy: -16.291 bonds (distance) P-C4' energy: -15.794 flat angles C4'-P-C4' energy: -14.151 flat angles P-C4'-P energy: -9.325 tors. eta vs tors. theta energy: -18.222 Dist. restrs. and SS energy: 0.260 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 151 Temperature: 1.100000 Total energy: -211.346571 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -211.346571 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -211.379012 (E_RNA) where: Base-Base interactions energy: -141.083 where: short stacking energy: -67.334 Base-Backbone interact. energy: -0.047 local terms energy: -70.249832 where: bonds (distance) C4'-P energy: -13.903 bonds (distance) P-C4' energy: -15.665 flat angles C4'-P-C4' energy: -17.308 flat angles P-C4'-P energy: -10.820 tors. eta vs tors. theta energy: -12.555 Dist. restrs. and SS energy: 0.032 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 151 Temperature: 1.150000 Total energy: -196.749105 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -196.749105 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -196.874003 (E_RNA) where: Base-Base interactions energy: -123.159 where: short stacking energy: -58.262 Base-Backbone interact. energy: 1.505 local terms energy: -75.219338 where: bonds (distance) C4'-P energy: -16.606 bonds (distance) P-C4' energy: -16.111 flat angles C4'-P-C4' energy: -12.656 flat angles P-C4'-P energy: -12.665 tors. eta vs tors. theta energy: -17.181 Dist. restrs. and SS energy: 0.125 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 151 Temperature: 1.200000 Total energy: -206.323365 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -206.323365 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -206.426201 (E_RNA) where: Base-Base interactions energy: -141.903 where: short stacking energy: -64.953 Base-Backbone interact. energy: -0.072 local terms energy: -64.450883 where: bonds (distance) C4'-P energy: -10.633 bonds (distance) P-C4' energy: -11.582 flat angles C4'-P-C4' energy: -14.949 flat angles P-C4'-P energy: -9.148 tors. eta vs tors. theta energy: -18.139 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: 2 ===================================== Write number: 151 Temperature: 1.250000 Total energy: -182.397261 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -182.397261 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -182.421984 (E_RNA) where: Base-Base interactions energy: -118.587 where: short stacking energy: -60.799 Base-Backbone interact. energy: -0.060 local terms energy: -63.775686 where: bonds (distance) C4'-P energy: -18.486 bonds (distance) P-C4' energy: -10.291 flat angles C4'-P-C4' energy: -13.825 flat angles P-C4'-P energy: -8.315 tors. eta vs tors. theta energy: -12.858 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: 1 ===================================== Write number: 151 Temperature: 1.300000 Total energy: -154.113157 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -154.113157 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -154.113157 (E_RNA) where: Base-Base interactions energy: -93.418 where: short stacking energy: -38.030 Base-Backbone interact. energy: -0.311 local terms energy: -60.384508 where: bonds (distance) C4'-P energy: -11.427 bonds (distance) P-C4' energy: -18.024 flat angles C4'-P-C4' energy: -14.967 flat angles P-C4'-P energy: -7.219 tors. eta vs tors. theta energy: -8.748 Dist. restrs. and SS energy: 0.000 (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: 151 Temperature: 1.350000 Total energy: -161.715300 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -161.715300 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -162.473643 (E_RNA) where: Base-Base interactions energy: -104.759 where: short stacking energy: -46.535 Base-Backbone interact. energy: -0.172 local terms energy: -57.542961 where: bonds (distance) C4'-P energy: -8.919 bonds (distance) P-C4' energy: -11.651 flat angles C4'-P-C4' energy: -14.609 flat angles P-C4'-P energy: -11.764 tors. eta vs tors. theta energy: -10.601 Dist. restrs. and SS energy: 0.758 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 152 Temperature: 0.900000 Total energy: -237.284433 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -237.284433 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -237.663356 (E_RNA) where: Base-Base interactions energy: -155.586 where: short stacking energy: -73.353 Base-Backbone interact. energy: -1.309 local terms energy: -80.768896 where: bonds (distance) C4'-P energy: -13.857 bonds (distance) P-C4' energy: -18.175 flat angles C4'-P-C4' energy: -16.623 flat angles P-C4'-P energy: -11.231 tors. eta vs tors. theta energy: -20.883 Dist. restrs. and SS energy: 0.379 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 152 Temperature: 0.950000 Total energy: -235.270195 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -235.270195 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -235.322585 (E_RNA) where: Base-Base interactions energy: -162.384 where: short stacking energy: -75.762 Base-Backbone interact. energy: -0.285 local terms energy: -72.652994 where: bonds (distance) C4'-P energy: -13.204 bonds (distance) P-C4' energy: -12.912 flat angles C4'-P-C4' energy: -15.437 flat angles P-C4'-P energy: -12.285 tors. eta vs tors. theta energy: -18.815 Dist. restrs. and SS energy: 0.052 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 152 Temperature: 1.000000 Total energy: -224.010895 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -224.010895 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -224.292513 (E_RNA) where: Base-Base interactions energy: -153.986 where: short stacking energy: -68.273 Base-Backbone interact. energy: -0.867 local terms energy: -69.439530 where: bonds (distance) C4'-P energy: -15.472 bonds (distance) P-C4' energy: -15.801 flat angles C4'-P-C4' energy: -15.315 flat angles P-C4'-P energy: -6.468 tors. eta vs tors. theta energy: -16.384 Dist. restrs. and SS energy: 0.282 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 152 Temperature: 1.050000 Total energy: -227.877107 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -227.877107 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -227.894646 (E_RNA) where: Base-Base interactions energy: -160.165 where: short stacking energy: -72.026 Base-Backbone interact. energy: -0.342 local terms energy: -67.387431 where: bonds (distance) C4'-P energy: -13.634 bonds (distance) P-C4' energy: -16.889 flat angles C4'-P-C4' energy: -9.554 flat angles P-C4'-P energy: -7.021 tors. eta vs tors. theta energy: -20.289 Dist. restrs. and SS energy: 0.018 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 152 Temperature: 1.100000 Total energy: -196.300511 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -196.300511 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -196.300511 (E_RNA) where: Base-Base interactions energy: -122.738 where: short stacking energy: -64.495 Base-Backbone interact. energy: -0.364 local terms energy: -73.197762 where: bonds (distance) C4'-P energy: -13.012 bonds (distance) P-C4' energy: -15.246 flat angles C4'-P-C4' energy: -12.854 flat angles P-C4'-P energy: -14.044 tors. eta vs tors. theta energy: -18.040 Dist. restrs. and SS energy: 0.000 (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: 152 Temperature: 1.150000 Total energy: -214.859204 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -214.859204 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -215.155413 (E_RNA) where: Base-Base interactions energy: -146.588 where: short stacking energy: -63.048 Base-Backbone interact. energy: -0.047 local terms energy: -68.520571 where: bonds (distance) C4'-P energy: -13.805 bonds (distance) P-C4' energy: -15.169 flat angles C4'-P-C4' energy: -15.339 flat angles P-C4'-P energy: -6.850 tors. eta vs tors. theta energy: -17.357 Dist. restrs. and SS energy: 0.296 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 152 Temperature: 1.200000 Total energy: -210.094828 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -210.094828 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -210.597078 (E_RNA) where: Base-Base interactions energy: -139.821 where: short stacking energy: -50.581 Base-Backbone interact. energy: -0.235 local terms energy: -70.541909 where: bonds (distance) C4'-P energy: -12.409 bonds (distance) P-C4' energy: -17.818 flat angles C4'-P-C4' energy: -12.637 flat angles P-C4'-P energy: -9.064 tors. eta vs tors. theta energy: -18.614 Dist. restrs. and SS energy: 0.502 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 152 Temperature: 1.250000 Total energy: -193.360247 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -193.360247 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -193.428914 (E_RNA) where: Base-Base interactions energy: -121.321 where: short stacking energy: -56.123 Base-Backbone interact. energy: -0.000 local terms energy: -72.107089 where: bonds (distance) C4'-P energy: -15.878 bonds (distance) P-C4' energy: -13.944 flat angles C4'-P-C4' energy: -11.773 flat angles P-C4'-P energy: -9.622 tors. eta vs tors. theta energy: -20.889 Dist. restrs. and SS energy: 0.069 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 152 Temperature: 1.300000 Total energy: -178.509780 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -178.509780 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -179.353921 (E_RNA) where: Base-Base interactions energy: -115.382 where: short stacking energy: -47.978 Base-Backbone interact. energy: -0.089 local terms energy: -63.883274 where: bonds (distance) C4'-P energy: -16.180 bonds (distance) P-C4' energy: -15.043 flat angles C4'-P-C4' energy: -15.927 flat angles P-C4'-P energy: -9.059 tors. eta vs tors. theta energy: -7.674 Dist. restrs. and SS energy: 0.844 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 152 Temperature: 1.350000 Total energy: -154.389638 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -154.389638 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -154.471090 (E_RNA) where: Base-Base interactions energy: -94.632 where: short stacking energy: -46.942 Base-Backbone interact. energy: -0.104 local terms energy: -59.734615 where: bonds (distance) C4'-P energy: -10.868 bonds (distance) P-C4' energy: -12.976 flat angles C4'-P-C4' energy: -12.090 flat angles P-C4'-P energy: -8.809 tors. eta vs tors. theta energy: -14.992 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: 1, replica: 4 ===================================== Write number: 153 Temperature: 0.900000 Total energy: -245.371427 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -245.371427 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -245.449555 (E_RNA) where: Base-Base interactions energy: -159.828 where: short stacking energy: -75.565 Base-Backbone interact. energy: -0.628 local terms energy: -84.993488 where: bonds (distance) C4'-P energy: -17.819 bonds (distance) P-C4' energy: -18.146 flat angles C4'-P-C4' energy: -15.912 flat angles P-C4'-P energy: -9.792 tors. eta vs tors. theta energy: -23.324 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: 10 ===================================== Write number: 153 Temperature: 0.950000 Total energy: -233.252047 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -233.252047 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -233.511201 (E_RNA) where: Base-Base interactions energy: -160.961 where: short stacking energy: -66.793 Base-Backbone interact. energy: -0.217 local terms energy: -72.333853 where: bonds (distance) C4'-P energy: -12.187 bonds (distance) P-C4' energy: -16.981 flat angles C4'-P-C4' energy: -15.182 flat angles P-C4'-P energy: -9.602 tors. eta vs tors. theta energy: -18.381 Dist. restrs. and SS energy: 0.259 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 153 Temperature: 1.000000 Total energy: -235.757699 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -235.757699 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -236.202840 (E_RNA) where: Base-Base interactions energy: -154.178 where: short stacking energy: -69.533 Base-Backbone interact. energy: -0.780 local terms energy: -81.245286 where: bonds (distance) C4'-P energy: -13.229 bonds (distance) P-C4' energy: -18.815 flat angles C4'-P-C4' energy: -16.397 flat angles P-C4'-P energy: -12.127 tors. eta vs tors. theta energy: -20.677 Dist. restrs. and SS energy: 0.445 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 153 Temperature: 1.050000 Total energy: -215.560842 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -215.560842 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -215.634720 (E_RNA) where: Base-Base interactions energy: -146.105 where: short stacking energy: -62.686 Base-Backbone interact. energy: -0.331 local terms energy: -69.198634 where: bonds (distance) C4'-P energy: -10.102 bonds (distance) P-C4' energy: -15.085 flat angles C4'-P-C4' energy: -16.588 flat angles P-C4'-P energy: -11.192 tors. eta vs tors. theta energy: -16.232 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: 3 ===================================== Write number: 153 Temperature: 1.100000 Total energy: -186.049630 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -186.049630 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -186.190813 (E_RNA) where: Base-Base interactions energy: -128.138 where: short stacking energy: -50.099 Base-Backbone interact. energy: -0.133 local terms energy: -57.919830 where: bonds (distance) C4'-P energy: -14.610 bonds (distance) P-C4' energy: -13.810 flat angles C4'-P-C4' energy: -12.091 flat angles P-C4'-P energy: -6.599 tors. eta vs tors. theta energy: -10.810 Dist. restrs. and SS energy: 0.141 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 153 Temperature: 1.150000 Total energy: -214.076255 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -214.076255 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -214.455999 (E_RNA) where: Base-Base interactions energy: -137.425 where: short stacking energy: -64.027 Base-Backbone interact. energy: -1.072 local terms energy: -75.958529 where: bonds (distance) C4'-P energy: -14.482 bonds (distance) P-C4' energy: -16.611 flat angles C4'-P-C4' energy: -15.955 flat angles P-C4'-P energy: -8.655 tors. eta vs tors. theta energy: -20.255 Dist. restrs. and SS energy: 0.380 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 153 Temperature: 1.200000 Total energy: -205.529450 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -205.529450 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -205.682540 (E_RNA) where: Base-Base interactions energy: -143.267 where: short stacking energy: -62.636 Base-Backbone interact. energy: -0.450 local terms energy: -61.965176 where: bonds (distance) C4'-P energy: -14.976 bonds (distance) P-C4' energy: -11.420 flat angles C4'-P-C4' energy: -11.624 flat angles P-C4'-P energy: -9.013 tors. eta vs tors. theta energy: -14.933 Dist. restrs. and SS energy: 0.153 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 153 Temperature: 1.250000 Total energy: -175.107939 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -175.107939 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -175.419136 (E_RNA) where: Base-Base interactions energy: -109.713 where: short stacking energy: -51.992 Base-Backbone interact. energy: 0.694 local terms energy: -66.399731 where: bonds (distance) C4'-P energy: -13.497 bonds (distance) P-C4' energy: -13.049 flat angles C4'-P-C4' energy: -16.919 flat angles P-C4'-P energy: -10.218 tors. eta vs tors. theta energy: -12.717 Dist. restrs. and SS energy: 0.311 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 153 Temperature: 1.300000 Total energy: -178.405266 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -178.405266 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -178.665477 (E_RNA) where: Base-Base interactions energy: -111.738 where: short stacking energy: -46.720 Base-Backbone interact. energy: -0.148 local terms energy: -66.779721 where: bonds (distance) C4'-P energy: -13.095 bonds (distance) P-C4' energy: -13.890 flat angles C4'-P-C4' energy: -13.430 flat angles P-C4'-P energy: -8.933 tors. eta vs tors. theta energy: -17.431 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: 10, replica: 1 ===================================== Write number: 153 Temperature: 1.350000 Total energy: -150.109835 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -150.109835 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -150.261265 (E_RNA) where: Base-Base interactions energy: -97.093 where: short stacking energy: -52.275 Base-Backbone interact. energy: -0.547 local terms energy: -52.621497 where: bonds (distance) C4'-P energy: -13.418 bonds (distance) P-C4' energy: -7.183 flat angles C4'-P-C4' energy: -12.307 flat angles P-C4'-P energy: -5.833 tors. eta vs tors. theta energy: -13.881 Dist. restrs. and SS energy: 0.151 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 154 Temperature: 0.900000 Total energy: -245.548945 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -245.548945 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -245.802660 (E_RNA) where: Base-Base interactions energy: -165.826 where: short stacking energy: -70.132 Base-Backbone interact. energy: -0.240 local terms energy: -79.737126 where: bonds (distance) C4'-P energy: -12.859 bonds (distance) P-C4' energy: -14.544 flat angles C4'-P-C4' energy: -17.638 flat angles P-C4'-P energy: -13.878 tors. eta vs tors. theta energy: -20.818 Dist. restrs. and SS energy: 0.254 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 154 Temperature: 0.950000 Total energy: -236.953041 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -236.953041 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -237.133941 (E_RNA) where: Base-Base interactions energy: -161.118 where: short stacking energy: -73.658 Base-Backbone interact. energy: -0.024 local terms energy: -75.992180 where: bonds (distance) C4'-P energy: -14.967 bonds (distance) P-C4' energy: -16.843 flat angles C4'-P-C4' energy: -15.890 flat angles P-C4'-P energy: -8.080 tors. eta vs tors. theta energy: -20.213 Dist. restrs. and SS energy: 0.181 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 154 Temperature: 1.000000 Total energy: -239.328533 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -239.328533 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -239.365288 (E_RNA) where: Base-Base interactions energy: -154.191 where: short stacking energy: -74.858 Base-Backbone interact. energy: -0.925 local terms energy: -84.249690 where: bonds (distance) C4'-P energy: -17.328 bonds (distance) P-C4' energy: -18.207 flat angles C4'-P-C4' energy: -14.623 flat angles P-C4'-P energy: -11.437 tors. eta vs tors. theta energy: -22.655 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: 5 ===================================== Write number: 154 Temperature: 1.050000 Total energy: -230.948572 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -230.948572 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -231.298807 (E_RNA) where: Base-Base interactions energy: -158.465 where: short stacking energy: -67.096 Base-Backbone interact. energy: -0.019 local terms energy: -72.815221 where: bonds (distance) C4'-P energy: -13.631 bonds (distance) P-C4' energy: -15.925 flat angles C4'-P-C4' energy: -14.571 flat angles P-C4'-P energy: -10.115 tors. eta vs tors. theta energy: -18.573 Dist. restrs. and SS energy: 0.350 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 154 Temperature: 1.100000 Total energy: -179.885478 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -179.885478 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -179.892622 (E_RNA) where: Base-Base interactions energy: -112.528 where: short stacking energy: -49.211 Base-Backbone interact. energy: -0.052 local terms energy: -67.313292 where: bonds (distance) C4'-P energy: -15.692 bonds (distance) P-C4' energy: -15.814 flat angles C4'-P-C4' energy: -13.154 flat angles P-C4'-P energy: -7.129 tors. eta vs tors. theta energy: -15.524 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: 3 ===================================== Write number: 154 Temperature: 1.150000 Total energy: -170.860090 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -170.860090 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -170.959571 (E_RNA) where: Base-Base interactions energy: -107.040 where: short stacking energy: -48.141 Base-Backbone interact. energy: -0.197 local terms energy: -63.722880 where: bonds (distance) C4'-P energy: -14.579 bonds (distance) P-C4' energy: -14.871 flat angles C4'-P-C4' energy: -14.769 flat angles P-C4'-P energy: -5.583 tors. eta vs tors. theta energy: -13.922 Dist. restrs. and SS energy: 0.099 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 154 Temperature: 1.200000 Total energy: -176.273561 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -176.273561 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -176.490859 (E_RNA) where: Base-Base interactions energy: -102.371 where: short stacking energy: -45.741 Base-Backbone interact. energy: -0.275 local terms energy: -73.844943 where: bonds (distance) C4'-P energy: -16.416 bonds (distance) P-C4' energy: -17.061 flat angles C4'-P-C4' energy: -16.027 flat angles P-C4'-P energy: -9.447 tors. eta vs tors. theta energy: -14.894 Dist. restrs. and SS energy: 0.217 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 154 Temperature: 1.250000 Total energy: -194.180014 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -194.180014 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -194.438865 (E_RNA) where: Base-Base interactions energy: -124.001 where: short stacking energy: -52.004 Base-Backbone interact. energy: -0.674 local terms energy: -69.764309 where: bonds (distance) C4'-P energy: -10.844 bonds (distance) P-C4' energy: -13.502 flat angles C4'-P-C4' energy: -16.854 flat angles P-C4'-P energy: -12.296 tors. eta vs tors. theta energy: -16.269 Dist. restrs. and SS energy: 0.259 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 154 Temperature: 1.300000 Total energy: -160.419860 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -160.419860 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -160.491952 (E_RNA) where: Base-Base interactions energy: -98.022 where: short stacking energy: -46.995 Base-Backbone interact. energy: -0.121 local terms energy: -62.349115 where: bonds (distance) C4'-P energy: -15.422 bonds (distance) P-C4' energy: -14.712 flat angles C4'-P-C4' energy: -13.398 flat angles P-C4'-P energy: -9.052 tors. eta vs tors. theta energy: -9.766 Dist. restrs. and SS energy: 0.072 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 154 Temperature: 1.350000 Total energy: -166.695533 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -166.695533 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -166.854952 (E_RNA) where: Base-Base interactions energy: -106.231 where: short stacking energy: -40.822 Base-Backbone interact. energy: 0.868 local terms energy: -61.491930 where: bonds (distance) C4'-P energy: -14.541 bonds (distance) P-C4' energy: -15.623 flat angles C4'-P-C4' energy: -14.461 flat angles P-C4'-P energy: -11.976 tors. eta vs tors. theta energy: -4.891 Dist. restrs. and SS energy: 0.159 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 155 Temperature: 0.900000 Total energy: -248.521713 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -248.521713 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -248.719856 (E_RNA) where: Base-Base interactions energy: -167.718 where: short stacking energy: -76.089 Base-Backbone interact. energy: -0.412 local terms energy: -80.589365 where: bonds (distance) C4'-P energy: -16.113 bonds (distance) P-C4' energy: -13.430 flat angles C4'-P-C4' energy: -16.391 flat angles P-C4'-P energy: -12.261 tors. eta vs tors. theta energy: -22.394 Dist. restrs. and SS energy: 0.198 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 155 Temperature: 0.950000 Total energy: -245.546466 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -245.546466 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -245.655320 (E_RNA) where: Base-Base interactions energy: -171.230 where: short stacking energy: -71.176 Base-Backbone interact. energy: -0.066 local terms energy: -74.359201 where: bonds (distance) C4'-P energy: -13.136 bonds (distance) P-C4' energy: -13.043 flat angles C4'-P-C4' energy: -17.648 flat angles P-C4'-P energy: -9.309 tors. eta vs tors. theta energy: -21.222 Dist. restrs. and SS energy: 0.109 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 155 Temperature: 1.000000 Total energy: -238.985024 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -238.985024 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -239.348799 (E_RNA) where: Base-Base interactions energy: -155.169 where: short stacking energy: -65.831 Base-Backbone interact. energy: -0.439 local terms energy: -83.741066 where: bonds (distance) C4'-P energy: -14.457 bonds (distance) P-C4' energy: -17.929 flat angles C4'-P-C4' energy: -17.062 flat angles P-C4'-P energy: -13.172 tors. eta vs tors. theta energy: -21.121 Dist. restrs. and SS energy: 0.364 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 155 Temperature: 1.050000 Total energy: -213.819211 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -213.819211 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -213.840491 (E_RNA) where: Base-Base interactions energy: -142.664 where: short stacking energy: -57.639 Base-Backbone interact. energy: -0.822 local terms energy: -70.354669 where: bonds (distance) C4'-P energy: -12.356 bonds (distance) P-C4' energy: -17.255 flat angles C4'-P-C4' energy: -16.569 flat angles P-C4'-P energy: -11.317 tors. eta vs tors. theta energy: -12.857 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: 2 ===================================== Write number: 155 Temperature: 1.100000 Total energy: -199.892127 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -199.892127 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -199.898667 (E_RNA) where: Base-Base interactions energy: -138.441 where: short stacking energy: -65.608 Base-Backbone interact. energy: -0.098 local terms energy: -61.359903 where: bonds (distance) C4'-P energy: -14.276 bonds (distance) P-C4' energy: -11.576 flat angles C4'-P-C4' energy: -13.010 flat angles P-C4'-P energy: -7.259 tors. eta vs tors. theta energy: -15.239 Dist. restrs. and SS energy: 0.007 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 155 Temperature: 1.150000 Total energy: -182.968450 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -182.968450 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -182.968450 (E_RNA) where: Base-Base interactions energy: -113.643 where: short stacking energy: -59.741 Base-Backbone interact. energy: -0.043 local terms energy: -69.282062 where: bonds (distance) C4'-P energy: -16.636 bonds (distance) P-C4' energy: -15.036 flat angles C4'-P-C4' energy: -15.390 flat angles P-C4'-P energy: -9.113 tors. eta vs tors. theta energy: -13.109 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 155 Temperature: 1.200000 Total energy: -169.737514 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -169.737514 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -170.060195 (E_RNA) where: Base-Base interactions energy: -109.237 where: short stacking energy: -49.757 Base-Backbone interact. energy: 1.620 local terms energy: -62.443695 where: bonds (distance) C4'-P energy: -7.444 bonds (distance) P-C4' energy: -14.290 flat angles C4'-P-C4' energy: -15.185 flat angles P-C4'-P energy: -10.492 tors. eta vs tors. theta energy: -15.033 Dist. restrs. and SS energy: 0.323 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 155 Temperature: 1.250000 Total energy: -193.754288 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -193.754288 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -193.756283 (E_RNA) where: Base-Base interactions energy: -118.936 where: short stacking energy: -52.307 Base-Backbone interact. energy: -0.205 local terms energy: -74.615353 where: bonds (distance) C4'-P energy: -15.369 bonds (distance) P-C4' energy: -17.430 flat angles C4'-P-C4' energy: -11.748 flat angles P-C4'-P energy: -14.290 tors. eta vs tors. theta energy: -15.778 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: 9, replica: 1 ===================================== Write number: 155 Temperature: 1.300000 Total energy: -183.118569 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -183.118569 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -183.352937 (E_RNA) where: Base-Base interactions energy: -130.148 where: short stacking energy: -63.234 Base-Backbone interact. energy: 0.158 local terms energy: -53.363239 where: bonds (distance) C4'-P energy: -10.806 bonds (distance) P-C4' energy: -13.115 flat angles C4'-P-C4' energy: -11.484 flat angles P-C4'-P energy: -7.867 tors. eta vs tors. theta energy: -10.092 Dist. restrs. and SS energy: 0.234 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 155 Temperature: 1.350000 Total energy: -160.024401 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -160.024401 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -160.187952 (E_RNA) where: Base-Base interactions energy: -104.504 where: short stacking energy: -50.382 Base-Backbone interact. energy: -0.041 local terms energy: -55.642825 where: bonds (distance) C4'-P energy: -6.299 bonds (distance) P-C4' energy: -11.443 flat angles C4'-P-C4' energy: -14.837 flat angles P-C4'-P energy: -6.964 tors. eta vs tors. theta energy: -16.100 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: 1, replica: 6 ===================================== Write number: 156 Temperature: 0.900000 Total energy: -246.716230 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -246.716230 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -246.813528 (E_RNA) where: Base-Base interactions energy: -163.682 where: short stacking energy: -72.682 Base-Backbone interact. energy: -0.007 local terms energy: -83.125131 where: bonds (distance) C4'-P energy: -15.073 bonds (distance) P-C4' energy: -12.359 flat angles C4'-P-C4' energy: -17.925 flat angles P-C4'-P energy: -13.876 tors. eta vs tors. theta energy: -23.891 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: 4 ===================================== Write number: 156 Temperature: 0.950000 Total energy: -234.416013 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -234.416013 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -234.550043 (E_RNA) where: Base-Base interactions energy: -152.870 where: short stacking energy: -73.805 Base-Backbone interact. energy: -0.034 local terms energy: -81.645886 where: bonds (distance) C4'-P energy: -17.492 bonds (distance) P-C4' energy: -14.789 flat angles C4'-P-C4' energy: -17.653 flat angles P-C4'-P energy: -13.209 tors. eta vs tors. theta energy: -18.503 Dist. restrs. and SS energy: 0.134 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 156 Temperature: 1.000000 Total energy: -244.173762 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -244.173762 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -244.557978 (E_RNA) where: Base-Base interactions energy: -161.939 where: short stacking energy: -75.730 Base-Backbone interact. energy: -0.032 local terms energy: -82.586324 where: bonds (distance) C4'-P energy: -17.451 bonds (distance) P-C4' energy: -17.858 flat angles C4'-P-C4' energy: -15.208 flat angles P-C4'-P energy: -8.505 tors. eta vs tors. theta energy: -23.564 Dist. restrs. and SS energy: 0.384 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 156 Temperature: 1.050000 Total energy: -215.215883 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -215.215883 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -215.424411 (E_RNA) where: Base-Base interactions energy: -138.315 where: short stacking energy: -65.423 Base-Backbone interact. energy: 0.321 local terms energy: -77.430613 where: bonds (distance) C4'-P energy: -15.317 bonds (distance) P-C4' energy: -16.598 flat angles C4'-P-C4' energy: -12.493 flat angles P-C4'-P energy: -13.396 tors. eta vs tors. theta energy: -19.626 Dist. restrs. and SS energy: 0.209 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 156 Temperature: 1.100000 Total energy: -203.647267 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -203.647267 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -204.087283 (E_RNA) where: Base-Base interactions energy: -132.834 where: short stacking energy: -57.141 Base-Backbone interact. energy: -0.019 local terms energy: -71.233756 where: bonds (distance) C4'-P energy: -15.053 bonds (distance) P-C4' energy: -18.207 flat angles C4'-P-C4' energy: -17.835 flat angles P-C4'-P energy: -7.079 tors. eta vs tors. theta energy: -13.061 Dist. restrs. and SS energy: 0.440 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 156 Temperature: 1.150000 Total energy: -196.402322 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -196.402322 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -196.634116 (E_RNA) where: Base-Base interactions energy: -121.027 where: short stacking energy: -56.485 Base-Backbone interact. energy: -0.499 local terms energy: -75.108237 where: bonds (distance) C4'-P energy: -13.709 bonds (distance) P-C4' energy: -18.218 flat angles C4'-P-C4' energy: -15.878 flat angles P-C4'-P energy: -8.091 tors. eta vs tors. theta energy: -19.213 Dist. restrs. and SS energy: 0.232 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 156 Temperature: 1.200000 Total energy: -168.820097 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -168.820097 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -168.919152 (E_RNA) where: Base-Base interactions energy: -105.967 where: short stacking energy: -47.653 Base-Backbone interact. energy: -0.578 local terms energy: -62.374025 where: bonds (distance) C4'-P energy: -11.018 bonds (distance) P-C4' energy: -15.380 flat angles C4'-P-C4' energy: -17.768 flat angles P-C4'-P energy: -8.240 tors. eta vs tors. theta energy: -9.968 Dist. restrs. and SS energy: 0.099 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 156 Temperature: 1.250000 Total energy: -166.692020 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -166.692020 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -167.044803 (E_RNA) where: Base-Base interactions energy: -101.987 where: short stacking energy: -38.402 Base-Backbone interact. energy: -0.559 local terms energy: -64.499358 where: bonds (distance) C4'-P energy: -12.474 bonds (distance) P-C4' energy: -17.665 flat angles C4'-P-C4' energy: -16.835 flat angles P-C4'-P energy: -11.385 tors. eta vs tors. theta energy: -6.140 Dist. restrs. and SS energy: 0.353 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 156 Temperature: 1.300000 Total energy: -163.092063 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -163.092063 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -163.250372 (E_RNA) where: Base-Base interactions energy: -101.431 where: short stacking energy: -40.565 Base-Backbone interact. energy: -0.094 local terms energy: -61.725071 where: bonds (distance) C4'-P energy: -10.851 bonds (distance) P-C4' energy: -15.836 flat angles C4'-P-C4' energy: -16.711 flat angles P-C4'-P energy: -10.570 tors. eta vs tors. theta energy: -7.757 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: 10, replica: 7 ===================================== Write number: 156 Temperature: 1.350000 Total energy: -168.816413 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -168.816413 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -168.901230 (E_RNA) where: Base-Base interactions energy: -97.904 where: short stacking energy: -47.953 Base-Backbone interact. energy: -0.740 local terms energy: -70.256533 where: bonds (distance) C4'-P energy: -16.771 bonds (distance) P-C4' energy: -13.639 flat angles C4'-P-C4' energy: -13.028 flat angles P-C4'-P energy: -11.922 tors. eta vs tors. theta energy: -14.896 Dist. restrs. and SS energy: 0.085 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 157 Temperature: 0.900000 Total energy: -246.951114 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -246.951114 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -247.258421 (E_RNA) where: Base-Base interactions energy: -158.322 where: short stacking energy: -77.325 Base-Backbone interact. energy: -0.658 local terms energy: -88.278993 where: bonds (distance) C4'-P energy: -16.374 bonds (distance) P-C4' energy: -16.966 flat angles C4'-P-C4' energy: -16.236 flat angles P-C4'-P energy: -14.610 tors. eta vs tors. theta energy: -24.092 Dist. restrs. and SS energy: 0.307 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 157 Temperature: 0.950000 Total energy: -237.419216 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -237.419216 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -237.756570 (E_RNA) where: Base-Base interactions energy: -159.104 where: short stacking energy: -69.345 Base-Backbone interact. energy: -0.006 local terms energy: -78.646780 where: bonds (distance) C4'-P energy: -13.866 bonds (distance) P-C4' energy: -14.886 flat angles C4'-P-C4' energy: -17.885 flat angles P-C4'-P energy: -12.537 tors. eta vs tors. theta energy: -19.473 Dist. restrs. and SS energy: 0.337 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 157 Temperature: 1.000000 Total energy: -238.606978 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -238.606978 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -238.745313 (E_RNA) where: Base-Base interactions energy: -159.176 where: short stacking energy: -64.472 Base-Backbone interact. energy: -0.639 local terms energy: -78.930528 where: bonds (distance) C4'-P energy: -13.968 bonds (distance) P-C4' energy: -16.482 flat angles C4'-P-C4' energy: -15.475 flat angles P-C4'-P energy: -12.150 tors. eta vs tors. theta energy: -20.855 Dist. restrs. and SS energy: 0.138 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 157 Temperature: 1.050000 Total energy: -222.881638 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -222.881638 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -223.655395 (E_RNA) where: Base-Base interactions energy: -152.129 where: short stacking energy: -64.427 Base-Backbone interact. energy: -0.102 local terms energy: -71.425027 where: bonds (distance) C4'-P energy: -14.287 bonds (distance) P-C4' energy: -11.807 flat angles C4'-P-C4' energy: -17.350 flat angles P-C4'-P energy: -8.785 tors. eta vs tors. theta energy: -19.196 Dist. restrs. and SS energy: 0.774 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 157 Temperature: 1.100000 Total energy: -206.869390 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -206.869390 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -207.255982 (E_RNA) where: Base-Base interactions energy: -142.083 where: short stacking energy: -55.849 Base-Backbone interact. energy: -0.002 local terms energy: -65.170112 where: bonds (distance) C4'-P energy: -10.794 bonds (distance) P-C4' energy: -9.561 flat angles C4'-P-C4' energy: -16.653 flat angles P-C4'-P energy: -10.722 tors. eta vs tors. theta energy: -17.440 Dist. restrs. and SS energy: 0.387 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 157 Temperature: 1.150000 Total energy: -205.288807 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -205.288807 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -205.561759 (E_RNA) where: Base-Base interactions energy: -124.935 where: short stacking energy: -63.898 Base-Backbone interact. energy: -0.362 local terms energy: -80.265215 where: bonds (distance) C4'-P energy: -17.997 bonds (distance) P-C4' energy: -17.505 flat angles C4'-P-C4' energy: -15.155 flat angles P-C4'-P energy: -12.364 tors. eta vs tors. theta energy: -17.244 Dist. restrs. and SS energy: 0.273 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 157 Temperature: 1.200000 Total energy: -207.156799 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -207.156799 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -207.728619 (E_RNA) where: Base-Base interactions energy: -134.166 where: short stacking energy: -60.173 Base-Backbone interact. energy: -0.244 local terms energy: -73.318437 where: bonds (distance) C4'-P energy: -15.215 bonds (distance) P-C4' energy: -15.570 flat angles C4'-P-C4' energy: -13.523 flat angles P-C4'-P energy: -7.701 tors. eta vs tors. theta energy: -21.310 Dist. restrs. and SS energy: 0.572 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 157 Temperature: 1.250000 Total energy: -166.034118 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -166.034118 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -166.034118 (E_RNA) where: Base-Base interactions energy: -109.795 where: short stacking energy: -49.465 Base-Backbone interact. energy: -0.462 local terms energy: -55.777030 where: bonds (distance) C4'-P energy: -12.578 bonds (distance) P-C4' energy: -15.174 flat angles C4'-P-C4' energy: -10.575 flat angles P-C4'-P energy: -6.473 tors. eta vs tors. theta energy: -10.977 Dist. restrs. and SS energy: 0.000 (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: 157 Temperature: 1.300000 Total energy: -163.764101 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -163.764101 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -163.917978 (E_RNA) where: Base-Base interactions energy: -99.631 where: short stacking energy: -48.494 Base-Backbone interact. energy: -0.287 local terms energy: -64.000515 where: bonds (distance) C4'-P energy: -14.123 bonds (distance) P-C4' energy: -12.380 flat angles C4'-P-C4' energy: -11.331 flat angles P-C4'-P energy: -9.751 tors. eta vs tors. theta energy: -16.416 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: 10, replica: 7 ===================================== Write number: 157 Temperature: 1.350000 Total energy: -153.048196 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -153.048196 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -153.332997 (E_RNA) where: Base-Base interactions energy: -99.095 where: short stacking energy: -42.313 Base-Backbone interact. energy: -0.122 local terms energy: -54.115751 where: bonds (distance) C4'-P energy: -15.033 bonds (distance) P-C4' energy: -13.708 flat angles C4'-P-C4' energy: -9.450 flat angles P-C4'-P energy: -8.911 tors. eta vs tors. theta energy: -7.014 Dist. restrs. and SS energy: 0.285 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 158 Temperature: 0.900000 Total energy: -246.537384 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -246.537384 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -246.586050 (E_RNA) where: Base-Base interactions energy: -167.808 where: short stacking energy: -75.937 Base-Backbone interact. energy: -1.028 local terms energy: -77.749959 where: bonds (distance) C4'-P energy: -13.322 bonds (distance) P-C4' energy: -19.524 flat angles C4'-P-C4' energy: -14.872 flat angles P-C4'-P energy: -9.731 tors. eta vs tors. theta energy: -20.300 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: 6 ===================================== Write number: 158 Temperature: 0.950000 Total energy: -241.771423 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -241.771423 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -242.247349 (E_RNA) where: Base-Base interactions energy: -158.776 where: short stacking energy: -70.663 Base-Backbone interact. energy: -0.264 local terms energy: -83.207563 where: bonds (distance) C4'-P energy: -14.493 bonds (distance) P-C4' energy: -16.279 flat angles C4'-P-C4' energy: -15.723 flat angles P-C4'-P energy: -12.343 tors. eta vs tors. theta energy: -24.369 Dist. restrs. and SS energy: 0.476 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 158 Temperature: 1.000000 Total energy: -234.762029 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -234.762029 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -235.092213 (E_RNA) where: Base-Base interactions energy: -152.697 where: short stacking energy: -64.357 Base-Backbone interact. energy: -0.221 local terms energy: -82.174548 where: bonds (distance) C4'-P energy: -15.851 bonds (distance) P-C4' energy: -15.687 flat angles C4'-P-C4' energy: -18.174 flat angles P-C4'-P energy: -10.085 tors. eta vs tors. theta energy: -22.377 Dist. restrs. and SS energy: 0.330 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 158 Temperature: 1.050000 Total energy: -211.455150 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -211.455150 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -211.463555 (E_RNA) where: Base-Base interactions energy: -138.080 where: short stacking energy: -63.750 Base-Backbone interact. energy: -0.544 local terms energy: -72.839845 where: bonds (distance) C4'-P energy: -17.223 bonds (distance) P-C4' energy: -14.709 flat angles C4'-P-C4' energy: -16.738 flat angles P-C4'-P energy: -10.668 tors. eta vs tors. theta energy: -13.501 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: 5, replica: 8 ===================================== Write number: 158 Temperature: 1.100000 Total energy: -215.164071 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -215.164071 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -215.763514 (E_RNA) where: Base-Base interactions energy: -135.586 where: short stacking energy: -68.999 Base-Backbone interact. energy: -0.539 local terms energy: -79.638698 where: bonds (distance) C4'-P energy: -17.677 bonds (distance) P-C4' energy: -11.028 flat angles C4'-P-C4' energy: -15.093 flat angles P-C4'-P energy: -13.071 tors. eta vs tors. theta energy: -22.770 Dist. restrs. and SS energy: 0.599 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 158 Temperature: 1.150000 Total energy: -191.101689 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -191.101689 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -191.162143 (E_RNA) where: Base-Base interactions energy: -118.735 where: short stacking energy: -57.006 Base-Backbone interact. energy: -0.108 local terms energy: -72.319114 where: bonds (distance) C4'-P energy: -16.042 bonds (distance) P-C4' energy: -15.418 flat angles C4'-P-C4' energy: -14.807 flat angles P-C4'-P energy: -9.323 tors. eta vs tors. theta energy: -16.730 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: 2 ===================================== Write number: 158 Temperature: 1.200000 Total energy: -183.627491 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -183.627491 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -183.656761 (E_RNA) where: Base-Base interactions energy: -118.433 where: short stacking energy: -56.699 Base-Backbone interact. energy: -0.065 local terms energy: -65.158820 where: bonds (distance) C4'-P energy: -16.370 bonds (distance) P-C4' energy: -6.130 flat angles C4'-P-C4' energy: -14.796 flat angles P-C4'-P energy: -11.288 tors. eta vs tors. theta energy: -16.575 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: 1 ===================================== Write number: 158 Temperature: 1.250000 Total energy: -169.790524 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -169.790524 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -169.859352 (E_RNA) where: Base-Base interactions energy: -104.688 where: short stacking energy: -50.659 Base-Backbone interact. energy: -0.300 local terms energy: -64.871251 where: bonds (distance) C4'-P energy: -14.508 bonds (distance) P-C4' energy: -9.794 flat angles C4'-P-C4' energy: -16.431 flat angles P-C4'-P energy: -9.850 tors. eta vs tors. theta energy: -14.289 Dist. restrs. and SS energy: 0.069 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 158 Temperature: 1.300000 Total energy: -156.706640 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -156.706640 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -157.268944 (E_RNA) where: Base-Base interactions energy: -98.771 where: short stacking energy: -36.007 Base-Backbone interact. energy: 0.325 local terms energy: -58.822807 where: bonds (distance) C4'-P energy: -13.016 bonds (distance) P-C4' energy: -13.551 flat angles C4'-P-C4' energy: -12.894 flat angles P-C4'-P energy: -8.315 tors. eta vs tors. theta energy: -11.048 Dist. restrs. and SS energy: 0.562 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 158 Temperature: 1.350000 Total energy: -150.028825 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -150.028825 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -150.099975 (E_RNA) where: Base-Base interactions energy: -87.749 where: short stacking energy: -45.961 Base-Backbone interact. energy: -0.288 local terms energy: -62.063274 where: bonds (distance) C4'-P energy: -11.013 bonds (distance) P-C4' energy: -11.160 flat angles C4'-P-C4' energy: -17.657 flat angles P-C4'-P energy: -12.844 tors. eta vs tors. theta energy: -9.390 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: 1, replica: 10 ===================================== Write number: 159 Temperature: 0.900000 Total energy: -245.766514 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -245.766514 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -245.928081 (E_RNA) where: Base-Base interactions energy: -168.854 where: short stacking energy: -75.362 Base-Backbone interact. energy: -0.425 local terms energy: -76.648435 where: bonds (distance) C4'-P energy: -12.263 bonds (distance) P-C4' energy: -16.997 flat angles C4'-P-C4' energy: -15.410 flat angles P-C4'-P energy: -9.671 tors. eta vs tors. theta energy: -22.307 Dist. restrs. and SS energy: 0.162 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 159 Temperature: 0.950000 Total energy: -239.831256 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -239.831256 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -240.374743 (E_RNA) where: Base-Base interactions energy: -162.866 where: short stacking energy: -68.841 Base-Backbone interact. energy: -0.101 local terms energy: -77.408267 where: bonds (distance) C4'-P energy: -15.911 bonds (distance) P-C4' energy: -15.790 flat angles C4'-P-C4' energy: -13.653 flat angles P-C4'-P energy: -10.542 tors. eta vs tors. theta energy: -21.512 Dist. restrs. and SS energy: 0.543 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 159 Temperature: 1.000000 Total energy: -232.597807 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -232.597807 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -232.675930 (E_RNA) where: Base-Base interactions energy: -151.950 where: short stacking energy: -72.525 Base-Backbone interact. energy: -1.079 local terms energy: -79.646964 where: bonds (distance) C4'-P energy: -16.742 bonds (distance) P-C4' energy: -14.890 flat angles C4'-P-C4' energy: -16.794 flat angles P-C4'-P energy: -11.255 tors. eta vs tors. theta energy: -19.966 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: 159 Temperature: 1.050000 Total energy: -213.259663 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -213.259663 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -213.295886 (E_RNA) where: Base-Base interactions energy: -137.772 where: short stacking energy: -69.074 Base-Backbone interact. energy: -0.245 local terms energy: -75.278020 where: bonds (distance) C4'-P energy: -14.747 bonds (distance) P-C4' energy: -14.088 flat angles C4'-P-C4' energy: -16.845 flat angles P-C4'-P energy: -10.481 tors. eta vs tors. theta energy: -19.117 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: 8 ===================================== Write number: 159 Temperature: 1.100000 Total energy: -199.636568 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -199.636568 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -199.659489 (E_RNA) where: Base-Base interactions energy: -125.978 where: short stacking energy: -66.994 Base-Backbone interact. energy: -0.656 local terms energy: -73.025110 where: bonds (distance) C4'-P energy: -14.872 bonds (distance) P-C4' energy: -14.169 flat angles C4'-P-C4' energy: -14.714 flat angles P-C4'-P energy: -12.316 tors. eta vs tors. theta energy: -16.954 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: 9 ===================================== Write number: 159 Temperature: 1.150000 Total energy: -206.835970 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -206.835970 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -206.869853 (E_RNA) where: Base-Base interactions energy: -139.493 where: short stacking energy: -69.602 Base-Backbone interact. energy: -0.118 local terms energy: -67.259711 where: bonds (distance) C4'-P energy: -13.704 bonds (distance) P-C4' energy: -8.362 flat angles C4'-P-C4' energy: -16.834 flat angles P-C4'-P energy: -10.629 tors. eta vs tors. theta energy: -17.731 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: 2 ===================================== Write number: 159 Temperature: 1.200000 Total energy: -200.120243 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -200.120243 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -200.127074 (E_RNA) where: Base-Base interactions energy: -130.645 where: short stacking energy: -64.564 Base-Backbone interact. energy: -0.047 local terms energy: -69.434437 where: bonds (distance) C4'-P energy: -13.132 bonds (distance) P-C4' energy: -15.670 flat angles C4'-P-C4' energy: -13.286 flat angles P-C4'-P energy: -10.908 tors. eta vs tors. theta energy: -16.438 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: 7 ===================================== Write number: 159 Temperature: 1.250000 Total energy: -158.533636 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -158.533636 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -158.569434 (E_RNA) where: Base-Base interactions energy: -98.593 where: short stacking energy: -37.596 Base-Backbone interact. energy: 0.185 local terms energy: -60.161244 where: bonds (distance) C4'-P energy: -14.416 bonds (distance) P-C4' energy: -16.343 flat angles C4'-P-C4' energy: -14.764 flat angles P-C4'-P energy: -6.829 tors. eta vs tors. theta energy: -7.809 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: 9, replica: 1 ===================================== Write number: 159 Temperature: 1.300000 Total energy: -169.208223 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -169.208223 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -169.230634 (E_RNA) where: Base-Base interactions energy: -110.900 where: short stacking energy: -56.037 Base-Backbone interact. energy: -0.036 local terms energy: -58.294444 where: bonds (distance) C4'-P energy: -9.958 bonds (distance) P-C4' energy: -16.590 flat angles C4'-P-C4' energy: -17.466 flat angles P-C4'-P energy: -7.898 tors. eta vs tors. theta energy: -6.383 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: 10, replica: 3 ===================================== Write number: 159 Temperature: 1.350000 Total energy: -181.010635 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -181.010635 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -181.149566 (E_RNA) where: Base-Base interactions energy: -114.058 where: short stacking energy: -63.459 Base-Backbone interact. energy: 0.063 local terms energy: -67.153921 where: bonds (distance) C4'-P energy: -13.095 bonds (distance) P-C4' energy: -9.773 flat angles C4'-P-C4' energy: -13.798 flat angles P-C4'-P energy: -11.274 tors. eta vs tors. theta energy: -19.215 Dist. restrs. and SS energy: 0.139 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 160 Temperature: 0.900000 Total energy: -240.325750 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -240.325750 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -240.394441 (E_RNA) where: Base-Base interactions energy: -157.486 where: short stacking energy: -73.502 Base-Backbone interact. energy: -0.090 local terms energy: -82.817915 where: bonds (distance) C4'-P energy: -14.143 bonds (distance) P-C4' energy: -16.660 flat angles C4'-P-C4' energy: -16.086 flat angles P-C4'-P energy: -13.093 tors. eta vs tors. theta energy: -22.836 Dist. restrs. and SS energy: 0.069 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 160 Temperature: 0.950000 Total energy: -235.267071 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -235.267071 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -235.635820 (E_RNA) where: Base-Base interactions energy: -162.083 where: short stacking energy: -73.159 Base-Backbone interact. energy: -0.043 local terms energy: -73.509455 where: bonds (distance) C4'-P energy: -11.904 bonds (distance) P-C4' energy: -13.021 flat angles C4'-P-C4' energy: -16.564 flat angles P-C4'-P energy: -10.977 tors. eta vs tors. theta energy: -21.044 Dist. restrs. and SS energy: 0.369 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 160 Temperature: 1.000000 Total energy: -237.598824 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -237.598824 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -237.749925 (E_RNA) where: Base-Base interactions energy: -153.837 where: short stacking energy: -62.171 Base-Backbone interact. energy: -0.052 local terms energy: -83.861618 where: bonds (distance) C4'-P energy: -15.667 bonds (distance) P-C4' energy: -15.509 flat angles C4'-P-C4' energy: -17.588 flat angles P-C4'-P energy: -12.422 tors. eta vs tors. theta energy: -22.676 Dist. restrs. and SS energy: 0.151 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 160 Temperature: 1.050000 Total energy: -209.622479 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -209.622479 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -209.773622 (E_RNA) where: Base-Base interactions energy: -134.080 where: short stacking energy: -73.243 Base-Backbone interact. energy: -0.674 local terms energy: -75.019719 where: bonds (distance) C4'-P energy: -11.857 bonds (distance) P-C4' energy: -16.120 flat angles C4'-P-C4' energy: -17.326 flat angles P-C4'-P energy: -10.664 tors. eta vs tors. theta energy: -19.052 Dist. restrs. and SS energy: 0.151 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 160 Temperature: 1.100000 Total energy: -200.401994 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -200.401994 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -200.463198 (E_RNA) where: Base-Base interactions energy: -127.910 where: short stacking energy: -64.356 Base-Backbone interact. energy: -0.305 local terms energy: -72.248433 where: bonds (distance) C4'-P energy: -17.310 bonds (distance) P-C4' energy: -16.297 flat angles C4'-P-C4' energy: -17.591 flat angles P-C4'-P energy: -8.170 tors. eta vs tors. theta energy: -12.881 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: 9 ===================================== Write number: 160 Temperature: 1.150000 Total energy: -206.933492 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -206.933492 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -206.936061 (E_RNA) where: Base-Base interactions energy: -134.343 where: short stacking energy: -69.865 Base-Backbone interact. energy: -0.023 local terms energy: -72.569722 where: bonds (distance) C4'-P energy: -10.487 bonds (distance) P-C4' energy: -15.255 flat angles C4'-P-C4' energy: -15.365 flat angles P-C4'-P energy: -10.170 tors. eta vs tors. theta energy: -21.292 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: 2 ===================================== Write number: 160 Temperature: 1.200000 Total energy: -192.284390 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -192.284390 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -192.317862 (E_RNA) where: Base-Base interactions energy: -122.260 where: short stacking energy: -57.532 Base-Backbone interact. energy: -0.130 local terms energy: -69.928714 where: bonds (distance) C4'-P energy: -15.546 bonds (distance) P-C4' energy: -12.082 flat angles C4'-P-C4' energy: -18.306 flat angles P-C4'-P energy: -10.240 tors. eta vs tors. theta energy: -13.756 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: 7 ===================================== Write number: 160 Temperature: 1.250000 Total energy: -160.488582 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -160.488582 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -160.488582 (E_RNA) where: Base-Base interactions energy: -101.409 where: short stacking energy: -41.994 Base-Backbone interact. energy: -0.481 local terms energy: -58.598879 where: bonds (distance) C4'-P energy: -13.521 bonds (distance) P-C4' energy: -16.036 flat angles C4'-P-C4' energy: -6.234 flat angles P-C4'-P energy: -14.350 tors. eta vs tors. theta energy: -8.458 Dist. restrs. and SS energy: 0.000 (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: 160 Temperature: 1.300000 Total energy: -177.368548 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -177.368548 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -177.781641 (E_RNA) where: Base-Base interactions energy: -117.708 where: short stacking energy: -50.375 Base-Backbone interact. energy: -0.041 local terms energy: -60.032714 where: bonds (distance) C4'-P energy: -15.157 bonds (distance) P-C4' energy: -9.113 flat angles C4'-P-C4' energy: -12.407 flat angles P-C4'-P energy: -9.012 tors. eta vs tors. theta energy: -14.344 Dist. restrs. and SS energy: 0.413 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 160 Temperature: 1.350000 Total energy: -155.668066 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -155.668066 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -155.945563 (E_RNA) where: Base-Base interactions energy: -92.192 where: short stacking energy: -44.849 Base-Backbone interact. energy: -0.844 local terms energy: -62.909296 where: bonds (distance) C4'-P energy: -14.201 bonds (distance) P-C4' energy: -16.602 flat angles C4'-P-C4' energy: -13.807 flat angles P-C4'-P energy: -7.759 tors. eta vs tors. theta energy: -10.541 Dist. restrs. and SS energy: 0.277 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 161 Temperature: 0.900000 Total energy: -243.859841 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -243.859841 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -244.028139 (E_RNA) where: Base-Base interactions energy: -158.544 where: short stacking energy: -72.349 Base-Backbone interact. energy: -0.092 local terms energy: -85.391882 where: bonds (distance) C4'-P energy: -17.021 bonds (distance) P-C4' energy: -15.064 flat angles C4'-P-C4' energy: -17.523 flat angles P-C4'-P energy: -12.241 tors. eta vs tors. theta energy: -23.543 Dist. restrs. and SS energy: 0.168 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 161 Temperature: 0.950000 Total energy: -243.314124 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -243.314124 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -243.859394 (E_RNA) where: Base-Base interactions energy: -160.414 where: short stacking energy: -81.034 Base-Backbone interact. energy: -0.042 local terms energy: -83.402869 where: bonds (distance) C4'-P energy: -14.086 bonds (distance) P-C4' energy: -16.536 flat angles C4'-P-C4' energy: -18.689 flat angles P-C4'-P energy: -10.819 tors. eta vs tors. theta energy: -23.273 Dist. restrs. and SS energy: 0.545 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 161 Temperature: 1.000000 Total energy: -232.114853 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -232.114853 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -232.296122 (E_RNA) where: Base-Base interactions energy: -158.251 where: short stacking energy: -65.044 Base-Backbone interact. energy: -0.484 local terms energy: -73.560728 where: bonds (distance) C4'-P energy: -12.385 bonds (distance) P-C4' energy: -16.889 flat angles C4'-P-C4' energy: -15.414 flat angles P-C4'-P energy: -10.831 tors. eta vs tors. theta energy: -18.042 Dist. restrs. and SS energy: 0.181 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 161 Temperature: 1.050000 Total energy: -202.476659 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -202.476659 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -202.510471 (E_RNA) where: Base-Base interactions energy: -128.176 where: short stacking energy: -56.728 Base-Backbone interact. energy: -0.453 local terms energy: -73.881998 where: bonds (distance) C4'-P energy: -16.015 bonds (distance) P-C4' energy: -16.389 flat angles C4'-P-C4' energy: -16.347 flat angles P-C4'-P energy: -10.982 tors. eta vs tors. theta energy: -14.149 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: 4 ===================================== Write number: 161 Temperature: 1.100000 Total energy: -196.515022 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -196.515022 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -196.515022 (E_RNA) where: Base-Base interactions energy: -124.943 where: short stacking energy: -56.055 Base-Backbone interact. energy: -0.264 local terms energy: -71.308474 where: bonds (distance) C4'-P energy: -11.940 bonds (distance) P-C4' energy: -14.203 flat angles C4'-P-C4' energy: -14.621 flat angles P-C4'-P energy: -13.396 tors. eta vs tors. theta energy: -17.149 Dist. restrs. and SS energy: 0.000 (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: 161 Temperature: 1.150000 Total energy: -199.964906 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -199.964906 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -200.557180 (E_RNA) where: Base-Base interactions energy: -121.779 where: short stacking energy: -60.245 Base-Backbone interact. energy: -0.003 local terms energy: -78.775214 where: bonds (distance) C4'-P energy: -13.589 bonds (distance) P-C4' energy: -18.612 flat angles C4'-P-C4' energy: -14.258 flat angles P-C4'-P energy: -11.679 tors. eta vs tors. theta energy: -20.637 Dist. restrs. and SS energy: 0.592 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 161 Temperature: 1.200000 Total energy: -167.377454 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -167.377454 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -167.420514 (E_RNA) where: Base-Base interactions energy: -116.023 where: short stacking energy: -54.919 Base-Backbone interact. energy: -0.101 local terms energy: -51.296400 where: bonds (distance) C4'-P energy: -8.268 bonds (distance) P-C4' energy: -12.534 flat angles C4'-P-C4' energy: -6.330 flat angles P-C4'-P energy: -11.554 tors. eta vs tors. theta energy: -12.610 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: 8, replica: 1 ===================================== Write number: 161 Temperature: 1.250000 Total energy: -173.363002 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -173.363002 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -173.386700 (E_RNA) where: Base-Base interactions energy: -109.089 where: short stacking energy: -49.629 Base-Backbone interact. energy: -0.162 local terms energy: -64.135996 where: bonds (distance) C4'-P energy: -12.621 bonds (distance) P-C4' energy: -16.404 flat angles C4'-P-C4' energy: -13.394 flat angles P-C4'-P energy: -10.802 tors. eta vs tors. theta energy: -10.916 Dist. restrs. and SS energy: 0.024 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 161 Temperature: 1.300000 Total energy: -174.324013 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -174.324013 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -174.407314 (E_RNA) where: Base-Base interactions energy: -113.095 where: short stacking energy: -51.395 Base-Backbone interact. energy: -0.032 local terms energy: -61.279708 where: bonds (distance) C4'-P energy: -8.298 bonds (distance) P-C4' energy: -17.242 flat angles C4'-P-C4' energy: -14.631 flat angles P-C4'-P energy: -8.822 tors. eta vs tors. theta energy: -12.287 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: 10, replica: 3 ===================================== Write number: 161 Temperature: 1.350000 Total energy: -154.876182 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -154.876182 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -155.195137 (E_RNA) where: Base-Base interactions energy: -91.373 where: short stacking energy: -46.016 Base-Backbone interact. energy: -0.262 local terms energy: -63.560523 where: bonds (distance) C4'-P energy: -14.203 bonds (distance) P-C4' energy: -19.109 flat angles C4'-P-C4' energy: -15.228 flat angles P-C4'-P energy: -6.215 tors. eta vs tors. theta energy: -8.806 Dist. restrs. and SS energy: 0.319 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 162 Temperature: 0.900000 Total energy: -245.978613 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -245.978613 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -246.538350 (E_RNA) where: Base-Base interactions energy: -164.786 where: short stacking energy: -72.135 Base-Backbone interact. energy: -0.509 local terms energy: -81.243027 where: bonds (distance) C4'-P energy: -13.957 bonds (distance) P-C4' energy: -16.435 flat angles C4'-P-C4' energy: -14.384 flat angles P-C4'-P energy: -13.286 tors. eta vs tors. theta energy: -23.181 Dist. restrs. and SS energy: 0.560 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 162 Temperature: 0.950000 Total energy: -243.300559 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -243.300559 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -243.514159 (E_RNA) where: Base-Base interactions energy: -163.961 where: short stacking energy: -76.395 Base-Backbone interact. energy: -0.002 local terms energy: -79.551378 where: bonds (distance) C4'-P energy: -13.824 bonds (distance) P-C4' energy: -17.474 flat angles C4'-P-C4' energy: -19.576 flat angles P-C4'-P energy: -7.223 tors. eta vs tors. theta energy: -21.454 Dist. restrs. and SS energy: 0.214 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 162 Temperature: 1.000000 Total energy: -234.878273 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -234.878273 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -235.026697 (E_RNA) where: Base-Base interactions energy: -158.625 where: short stacking energy: -71.206 Base-Backbone interact. energy: -0.101 local terms energy: -76.300841 where: bonds (distance) C4'-P energy: -15.269 bonds (distance) P-C4' energy: -13.268 flat angles C4'-P-C4' energy: -17.915 flat angles P-C4'-P energy: -9.288 tors. eta vs tors. theta energy: -20.561 Dist. restrs. and SS energy: 0.148 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 162 Temperature: 1.050000 Total energy: -205.843718 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -205.843718 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -206.303054 (E_RNA) where: Base-Base interactions energy: -131.804 where: short stacking energy: -65.935 Base-Backbone interact. energy: -0.108 local terms energy: -74.391924 where: bonds (distance) C4'-P energy: -14.871 bonds (distance) P-C4' energy: -15.755 flat angles C4'-P-C4' energy: -15.646 flat angles P-C4'-P energy: -12.735 tors. eta vs tors. theta energy: -15.385 Dist. restrs. and SS energy: 0.459 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 162 Temperature: 1.100000 Total energy: -205.173141 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -205.173141 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -205.267750 (E_RNA) where: Base-Base interactions energy: -131.162 where: short stacking energy: -60.806 Base-Backbone interact. energy: 1.016 local terms energy: -75.121992 where: bonds (distance) C4'-P energy: -15.869 bonds (distance) P-C4' energy: -16.560 flat angles C4'-P-C4' energy: -17.172 flat angles P-C4'-P energy: -6.770 tors. eta vs tors. theta energy: -18.751 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: 6, replica: 4 ===================================== Write number: 162 Temperature: 1.150000 Total energy: -179.308410 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -179.308410 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -179.742850 (E_RNA) where: Base-Base interactions energy: -120.068 where: short stacking energy: -50.885 Base-Backbone interact. energy: -0.108 local terms energy: -59.566903 where: bonds (distance) C4'-P energy: -9.614 bonds (distance) P-C4' energy: -14.608 flat angles C4'-P-C4' energy: -16.938 flat angles P-C4'-P energy: -7.915 tors. eta vs tors. theta energy: -10.492 Dist. restrs. and SS energy: 0.434 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 162 Temperature: 1.200000 Total energy: -200.094170 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -200.094170 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -200.472868 (E_RNA) where: Base-Base interactions energy: -137.107 where: short stacking energy: -61.944 Base-Backbone interact. energy: -0.282 local terms energy: -63.084189 where: bonds (distance) C4'-P energy: -12.848 bonds (distance) P-C4' energy: -10.884 flat angles C4'-P-C4' energy: -16.621 flat angles P-C4'-P energy: -8.047 tors. eta vs tors. theta energy: -14.685 Dist. restrs. and SS energy: 0.379 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 162 Temperature: 1.250000 Total energy: -159.186521 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -159.186521 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -159.256387 (E_RNA) where: Base-Base interactions energy: -104.517 where: short stacking energy: -46.930 Base-Backbone interact. energy: -0.088 local terms energy: -54.652279 where: bonds (distance) C4'-P energy: -11.973 bonds (distance) P-C4' energy: -8.161 flat angles C4'-P-C4' energy: -14.157 flat angles P-C4'-P energy: -10.784 tors. eta vs tors. theta energy: -9.578 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: 3 ===================================== Write number: 162 Temperature: 1.300000 Total energy: -192.708035 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -192.708035 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -192.945494 (E_RNA) where: Base-Base interactions energy: -120.761 where: short stacking energy: -50.879 Base-Backbone interact. energy: -0.043 local terms energy: -72.141380 where: bonds (distance) C4'-P energy: -14.656 bonds (distance) P-C4' energy: -16.610 flat angles C4'-P-C4' energy: -15.379 flat angles P-C4'-P energy: -10.473 tors. eta vs tors. theta energy: -15.023 Dist. restrs. and SS energy: 0.237 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 162 Temperature: 1.350000 Total energy: -152.130922 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -152.130922 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -152.130922 (E_RNA) where: Base-Base interactions energy: -96.091 where: short stacking energy: -45.469 Base-Backbone interact. energy: 0.328 local terms energy: -56.368010 where: bonds (distance) C4'-P energy: -10.078 bonds (distance) P-C4' energy: -14.077 flat angles C4'-P-C4' energy: -11.199 flat angles P-C4'-P energy: -9.584 tors. eta vs tors. theta energy: -11.430 Dist. restrs. and SS energy: 0.000 (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: 163 Temperature: 0.900000 Total energy: -244.421116 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -244.421116 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -244.689575 (E_RNA) where: Base-Base interactions energy: -163.253 where: short stacking energy: -79.621 Base-Backbone interact. energy: -0.012 local terms energy: -81.424632 where: bonds (distance) C4'-P energy: -13.046 bonds (distance) P-C4' energy: -13.436 flat angles C4'-P-C4' energy: -15.596 flat angles P-C4'-P energy: -14.666 tors. eta vs tors. theta energy: -24.680 Dist. restrs. and SS energy: 0.268 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 163 Temperature: 0.950000 Total energy: -240.938491 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -240.938491 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -241.255700 (E_RNA) where: Base-Base interactions energy: -167.111 where: short stacking energy: -63.878 Base-Backbone interact. energy: -0.880 local terms energy: -73.265167 where: bonds (distance) C4'-P energy: -15.915 bonds (distance) P-C4' energy: -9.885 flat angles C4'-P-C4' energy: -17.160 flat angles P-C4'-P energy: -12.316 tors. eta vs tors. theta energy: -17.988 Dist. restrs. and SS energy: 0.317 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 163 Temperature: 1.000000 Total energy: -237.877787 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -237.877787 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -238.473624 (E_RNA) where: Base-Base interactions energy: -158.122 where: short stacking energy: -73.500 Base-Backbone interact. energy: -0.602 local terms energy: -79.749869 where: bonds (distance) C4'-P energy: -14.656 bonds (distance) P-C4' energy: -14.405 flat angles C4'-P-C4' energy: -15.073 flat angles P-C4'-P energy: -11.534 tors. eta vs tors. theta energy: -24.082 Dist. restrs. and SS energy: 0.596 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 163 Temperature: 1.050000 Total energy: -231.414335 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -231.414335 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -231.554209 (E_RNA) where: Base-Base interactions energy: -149.576 where: short stacking energy: -60.957 Base-Backbone interact. energy: -0.750 local terms energy: -81.227712 where: bonds (distance) C4'-P energy: -13.891 bonds (distance) P-C4' energy: -19.045 flat angles C4'-P-C4' energy: -14.832 flat angles P-C4'-P energy: -12.821 tors. eta vs tors. theta energy: -20.639 Dist. restrs. and SS energy: 0.140 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 163 Temperature: 1.100000 Total energy: -231.317156 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -231.317156 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -231.341156 (E_RNA) where: Base-Base interactions energy: -153.784 where: short stacking energy: -71.443 Base-Backbone interact. energy: -0.167 local terms energy: -77.390498 where: bonds (distance) C4'-P energy: -14.756 bonds (distance) P-C4' energy: -15.479 flat angles C4'-P-C4' energy: -14.245 flat angles P-C4'-P energy: -12.326 tors. eta vs tors. theta energy: -20.584 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: 1 ===================================== Write number: 163 Temperature: 1.150000 Total energy: -180.205227 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -180.205227 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -180.652655 (E_RNA) where: Base-Base interactions energy: -125.164 where: short stacking energy: -45.272 Base-Backbone interact. energy: 0.291 local terms energy: -55.780195 where: bonds (distance) C4'-P energy: -11.676 bonds (distance) P-C4' energy: -10.737 flat angles C4'-P-C4' energy: -13.624 flat angles P-C4'-P energy: -10.170 tors. eta vs tors. theta energy: -9.574 Dist. restrs. and SS energy: 0.447 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 163 Temperature: 1.200000 Total energy: -179.131916 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -179.131916 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -179.144810 (E_RNA) where: Base-Base interactions energy: -114.639 where: short stacking energy: -53.220 Base-Backbone interact. energy: -0.428 local terms energy: -64.077750 where: bonds (distance) C4'-P energy: -12.997 bonds (distance) P-C4' energy: -13.713 flat angles C4'-P-C4' energy: -15.020 flat angles P-C4'-P energy: -10.200 tors. eta vs tors. theta energy: -12.148 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: 3 ===================================== Write number: 163 Temperature: 1.250000 Total energy: -193.705715 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -193.705715 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -193.791696 (E_RNA) where: Base-Base interactions energy: -128.023 where: short stacking energy: -53.189 Base-Backbone interact. energy: -0.579 local terms energy: -65.189209 where: bonds (distance) C4'-P energy: -12.119 bonds (distance) P-C4' energy: -15.667 flat angles C4'-P-C4' energy: -12.750 flat angles P-C4'-P energy: -10.292 tors. eta vs tors. theta energy: -14.361 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: 2 ===================================== Write number: 163 Temperature: 1.300000 Total energy: -164.281625 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -164.281625 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -164.493854 (E_RNA) where: Base-Base interactions energy: -99.586 where: short stacking energy: -47.733 Base-Backbone interact. energy: -0.027 local terms energy: -64.880373 where: bonds (distance) C4'-P energy: -8.897 bonds (distance) P-C4' energy: -16.136 flat angles C4'-P-C4' energy: -15.847 flat angles P-C4'-P energy: -11.596 tors. eta vs tors. theta energy: -12.404 Dist. restrs. and SS energy: 0.212 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 163 Temperature: 1.350000 Total energy: -163.463323 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -163.463323 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -163.562905 (E_RNA) where: Base-Base interactions energy: -103.108 where: short stacking energy: -42.291 Base-Backbone interact. energy: -0.022 local terms energy: -60.432861 where: bonds (distance) C4'-P energy: -9.886 bonds (distance) P-C4' energy: -15.482 flat angles C4'-P-C4' energy: -14.990 flat angles P-C4'-P energy: -9.748 tors. eta vs tors. theta energy: -10.326 Dist. restrs. and SS energy: 0.100 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 164 Temperature: 0.900000 Total energy: -244.699615 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -244.699615 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -245.035886 (E_RNA) where: Base-Base interactions energy: -164.950 where: short stacking energy: -77.949 Base-Backbone interact. energy: -0.008 local terms energy: -80.077225 where: bonds (distance) C4'-P energy: -13.654 bonds (distance) P-C4' energy: -15.384 flat angles C4'-P-C4' energy: -13.995 flat angles P-C4'-P energy: -13.942 tors. eta vs tors. theta energy: -23.104 Dist. restrs. and SS energy: 0.336 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 164 Temperature: 0.950000 Total energy: -242.015202 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -242.015202 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -242.183585 (E_RNA) where: Base-Base interactions energy: -159.487 where: short stacking energy: -73.273 Base-Backbone interact. energy: -0.012 local terms energy: -82.684082 where: bonds (distance) C4'-P energy: -16.168 bonds (distance) P-C4' energy: -16.821 flat angles C4'-P-C4' energy: -14.916 flat angles P-C4'-P energy: -12.444 tors. eta vs tors. theta energy: -22.334 Dist. restrs. and SS energy: 0.168 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 164 Temperature: 1.000000 Total energy: -236.451069 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -236.451069 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -236.591365 (E_RNA) where: Base-Base interactions energy: -158.351 where: short stacking energy: -66.913 Base-Backbone interact. energy: -0.414 local terms energy: -77.826735 where: bonds (distance) C4'-P energy: -16.118 bonds (distance) P-C4' energy: -15.353 flat angles C4'-P-C4' energy: -14.428 flat angles P-C4'-P energy: -7.478 tors. eta vs tors. theta energy: -24.450 Dist. restrs. and SS energy: 0.140 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 164 Temperature: 1.050000 Total energy: -228.928117 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -228.928117 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -229.173085 (E_RNA) where: Base-Base interactions energy: -154.146 where: short stacking energy: -64.970 Base-Backbone interact. energy: -0.291 local terms energy: -74.736058 where: bonds (distance) C4'-P energy: -16.957 bonds (distance) P-C4' energy: -15.938 flat angles C4'-P-C4' energy: -16.038 flat angles P-C4'-P energy: -7.561 tors. eta vs tors. theta energy: -18.242 Dist. restrs. and SS energy: 0.245 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 164 Temperature: 1.100000 Total energy: -219.778780 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -219.778780 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -220.047997 (E_RNA) where: Base-Base interactions energy: -147.943 where: short stacking energy: -66.234 Base-Backbone interact. energy: -2.158 local terms energy: -69.946382 where: bonds (distance) C4'-P energy: -12.510 bonds (distance) P-C4' energy: -13.939 flat angles C4'-P-C4' energy: -14.769 flat angles P-C4'-P energy: -7.758 tors. eta vs tors. theta energy: -20.970 Dist. restrs. and SS energy: 0.269 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 164 Temperature: 1.150000 Total energy: -189.487175 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -189.487175 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -189.592511 (E_RNA) where: Base-Base interactions energy: -121.661 where: short stacking energy: -56.314 Base-Backbone interact. energy: -0.396 local terms energy: -67.535626 where: bonds (distance) C4'-P energy: -12.304 bonds (distance) P-C4' energy: -13.098 flat angles C4'-P-C4' energy: -14.731 flat angles P-C4'-P energy: -12.777 tors. eta vs tors. theta energy: -14.625 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: 7, replica: 3 ===================================== Write number: 164 Temperature: 1.200000 Total energy: -193.928586 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -193.928586 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -194.167833 (E_RNA) where: Base-Base interactions energy: -124.611 where: short stacking energy: -50.884 Base-Backbone interact. energy: -0.013 local terms energy: -69.543674 where: bonds (distance) C4'-P energy: -15.356 bonds (distance) P-C4' energy: -10.726 flat angles C4'-P-C4' energy: -14.531 flat angles P-C4'-P energy: -10.084 tors. eta vs tors. theta energy: -18.848 Dist. restrs. and SS energy: 0.239 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 164 Temperature: 1.250000 Total energy: -194.400640 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -194.400640 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -194.448402 (E_RNA) where: Base-Base interactions energy: -122.643 where: short stacking energy: -59.058 Base-Backbone interact. energy: -0.596 local terms energy: -71.209446 where: bonds (distance) C4'-P energy: -13.316 bonds (distance) P-C4' energy: -15.684 flat angles C4'-P-C4' energy: -14.531 flat angles P-C4'-P energy: -12.246 tors. eta vs tors. theta energy: -15.433 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: 9, replica: 2 ===================================== Write number: 164 Temperature: 1.300000 Total energy: -154.054482 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -154.054482 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -154.132286 (E_RNA) where: Base-Base interactions energy: -102.794 where: short stacking energy: -45.136 Base-Backbone interact. energy: 0.236 local terms energy: -51.573935 where: bonds (distance) C4'-P energy: -15.616 bonds (distance) P-C4' energy: -11.842 flat angles C4'-P-C4' energy: -10.858 flat angles P-C4'-P energy: -5.915 tors. eta vs tors. theta energy: -7.342 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: 10, replica: 7 ===================================== Write number: 164 Temperature: 1.350000 Total energy: -147.704662 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -147.704662 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -147.729272 (E_RNA) where: Base-Base interactions energy: -91.677 where: short stacking energy: -38.649 Base-Backbone interact. energy: 1.595 local terms energy: -57.648094 where: bonds (distance) C4'-P energy: -6.673 bonds (distance) P-C4' energy: -18.815 flat angles C4'-P-C4' energy: -11.063 flat angles P-C4'-P energy: -8.370 tors. eta vs tors. theta energy: -12.728 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: 5 ===================================== Write number: 165 Temperature: 0.900000 Total energy: -242.763060 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -242.763060 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -243.114938 (E_RNA) where: Base-Base interactions energy: -163.262 where: short stacking energy: -73.423 Base-Backbone interact. energy: -0.940 local terms energy: -78.913509 where: bonds (distance) C4'-P energy: -12.660 bonds (distance) P-C4' energy: -17.554 flat angles C4'-P-C4' energy: -16.598 flat angles P-C4'-P energy: -9.996 tors. eta vs tors. theta energy: -22.105 Dist. restrs. and SS energy: 0.352 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 165 Temperature: 0.950000 Total energy: -237.283752 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -237.283752 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -237.325765 (E_RNA) where: Base-Base interactions energy: -155.585 where: short stacking energy: -66.431 Base-Backbone interact. energy: -0.919 local terms energy: -80.821740 where: bonds (distance) C4'-P energy: -17.807 bonds (distance) P-C4' energy: -14.074 flat angles C4'-P-C4' energy: -19.443 flat angles P-C4'-P energy: -8.490 tors. eta vs tors. theta energy: -21.008 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: 165 Temperature: 1.000000 Total energy: -230.724991 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -230.724991 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -231.064876 (E_RNA) where: Base-Base interactions energy: -154.300 where: short stacking energy: -66.849 Base-Backbone interact. energy: 1.049 local terms energy: -77.813192 where: bonds (distance) C4'-P energy: -14.606 bonds (distance) P-C4' energy: -17.092 flat angles C4'-P-C4' energy: -16.880 flat angles P-C4'-P energy: -9.608 tors. eta vs tors. theta energy: -19.628 Dist. restrs. and SS energy: 0.340 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 165 Temperature: 1.050000 Total energy: -237.808478 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -237.808478 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -238.130206 (E_RNA) where: Base-Base interactions energy: -163.670 where: short stacking energy: -64.499 Base-Backbone interact. energy: -0.679 local terms energy: -73.781425 where: bonds (distance) C4'-P energy: -15.460 bonds (distance) P-C4' energy: -15.163 flat angles C4'-P-C4' energy: -14.988 flat angles P-C4'-P energy: -6.227 tors. eta vs tors. theta energy: -21.944 Dist. restrs. and SS energy: 0.322 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 165 Temperature: 1.100000 Total energy: -201.557678 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -201.557678 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -201.788973 (E_RNA) where: Base-Base interactions energy: -132.415 where: short stacking energy: -61.566 Base-Backbone interact. energy: 0.185 local terms energy: -69.558974 where: bonds (distance) C4'-P energy: -13.006 bonds (distance) P-C4' energy: -12.846 flat angles C4'-P-C4' energy: -17.889 flat angles P-C4'-P energy: -8.498 tors. eta vs tors. theta energy: -17.320 Dist. restrs. and SS energy: 0.231 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 165 Temperature: 1.150000 Total energy: -188.978781 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -188.978781 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -188.978781 (E_RNA) where: Base-Base interactions energy: -121.678 where: short stacking energy: -54.273 Base-Backbone interact. energy: -0.098 local terms energy: -67.202751 where: bonds (distance) C4'-P energy: -11.902 bonds (distance) P-C4' energy: -17.045 flat angles C4'-P-C4' energy: -16.889 flat angles P-C4'-P energy: -9.620 tors. eta vs tors. theta energy: -11.747 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 165 Temperature: 1.200000 Total energy: -191.982583 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -191.982583 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -192.167948 (E_RNA) where: Base-Base interactions energy: -115.768 where: short stacking energy: -52.922 Base-Backbone interact. energy: -0.034 local terms energy: -76.365729 where: bonds (distance) C4'-P energy: -15.046 bonds (distance) P-C4' energy: -16.079 flat angles C4'-P-C4' energy: -15.491 flat angles P-C4'-P energy: -12.713 tors. eta vs tors. theta energy: -17.037 Dist. restrs. and SS energy: 0.185 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 165 Temperature: 1.250000 Total energy: -156.226499 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -156.226499 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -156.266348 (E_RNA) where: Base-Base interactions energy: -97.967 where: short stacking energy: -37.494 Base-Backbone interact. energy: -0.092 local terms energy: -58.207206 where: bonds (distance) C4'-P energy: -16.263 bonds (distance) P-C4' energy: -15.102 flat angles C4'-P-C4' energy: -14.982 flat angles P-C4'-P energy: -10.756 tors. eta vs tors. theta energy: -1.104 Dist. restrs. and SS energy: 0.040 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 165 Temperature: 1.300000 Total energy: -172.169081 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -172.169081 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -172.220900 (E_RNA) where: Base-Base interactions energy: -110.521 where: short stacking energy: -56.397 Base-Backbone interact. energy: -0.343 local terms energy: -61.356056 where: bonds (distance) C4'-P energy: -14.036 bonds (distance) P-C4' energy: -10.945 flat angles C4'-P-C4' energy: -12.230 flat angles P-C4'-P energy: -9.338 tors. eta vs tors. theta energy: -14.808 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: 10, replica: 7 ===================================== Write number: 165 Temperature: 1.350000 Total energy: -160.884106 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -160.884106 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -161.013695 (E_RNA) where: Base-Base interactions energy: -104.808 where: short stacking energy: -48.484 Base-Backbone interact. energy: -0.150 local terms energy: -56.055976 where: bonds (distance) C4'-P energy: -7.432 bonds (distance) P-C4' energy: -14.680 flat angles C4'-P-C4' energy: -14.778 flat angles P-C4'-P energy: -8.337 tors. eta vs tors. theta energy: -10.829 Dist. restrs. and SS energy: 0.130 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 166 Temperature: 0.900000 Total energy: -243.329450 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -243.329450 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -243.472873 (E_RNA) where: Base-Base interactions energy: -159.675 where: short stacking energy: -65.413 Base-Backbone interact. energy: -0.011 local terms energy: -83.786570 where: bonds (distance) C4'-P energy: -15.828 bonds (distance) P-C4' energy: -18.657 flat angles C4'-P-C4' energy: -16.679 flat angles P-C4'-P energy: -8.745 tors. eta vs tors. theta energy: -23.877 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: 2, replica: 9 ===================================== Write number: 166 Temperature: 0.950000 Total energy: -245.675991 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -245.675991 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -246.038461 (E_RNA) where: Base-Base interactions energy: -168.854 where: short stacking energy: -68.359 Base-Backbone interact. energy: -0.660 local terms energy: -76.523813 where: bonds (distance) C4'-P energy: -17.749 bonds (distance) P-C4' energy: -15.543 flat angles C4'-P-C4' energy: -15.339 flat angles P-C4'-P energy: -7.618 tors. eta vs tors. theta energy: -20.275 Dist. restrs. and SS energy: 0.362 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 166 Temperature: 1.000000 Total energy: -231.007602 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -231.007602 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -231.500042 (E_RNA) where: Base-Base interactions energy: -152.129 where: short stacking energy: -64.591 Base-Backbone interact. energy: -0.000 local terms energy: -79.370183 where: bonds (distance) C4'-P energy: -11.783 bonds (distance) P-C4' energy: -14.081 flat angles C4'-P-C4' energy: -17.866 flat angles P-C4'-P energy: -13.428 tors. eta vs tors. theta energy: -22.212 Dist. restrs. and SS energy: 0.492 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 166 Temperature: 1.050000 Total energy: -236.364706 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -236.364706 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -236.470111 (E_RNA) where: Base-Base interactions energy: -159.763 where: short stacking energy: -69.142 Base-Backbone interact. energy: -0.096 local terms energy: -76.610597 where: bonds (distance) C4'-P energy: -17.658 bonds (distance) P-C4' energy: -14.388 flat angles C4'-P-C4' energy: -12.150 flat angles P-C4'-P energy: -11.231 tors. eta vs tors. theta energy: -21.184 Dist. restrs. and SS energy: 0.105 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 166 Temperature: 1.100000 Total energy: -190.677653 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -190.677653 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -190.802880 (E_RNA) where: Base-Base interactions energy: -121.728 where: short stacking energy: -49.863 Base-Backbone interact. energy: -0.028 local terms energy: -69.046872 where: bonds (distance) C4'-P energy: -15.691 bonds (distance) P-C4' energy: -12.473 flat angles C4'-P-C4' energy: -17.692 flat angles P-C4'-P energy: -10.632 tors. eta vs tors. theta energy: -12.559 Dist. restrs. and SS energy: 0.125 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 166 Temperature: 1.150000 Total energy: -170.612267 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -170.612267 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -170.684130 (E_RNA) where: Base-Base interactions energy: -107.124 where: short stacking energy: -45.423 Base-Backbone interact. energy: -0.238 local terms energy: -63.321644 where: bonds (distance) C4'-P energy: -15.397 bonds (distance) P-C4' energy: -16.166 flat angles C4'-P-C4' energy: -12.540 flat angles P-C4'-P energy: -8.440 tors. eta vs tors. theta energy: -10.778 Dist. restrs. and SS energy: 0.072 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 166 Temperature: 1.200000 Total energy: -215.824431 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -215.824431 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -215.837599 (E_RNA) where: Base-Base interactions energy: -142.243 where: short stacking energy: -67.298 Base-Backbone interact. energy: -0.265 local terms energy: -73.330219 where: bonds (distance) C4'-P energy: -14.654 bonds (distance) P-C4' energy: -15.862 flat angles C4'-P-C4' energy: -17.725 flat angles P-C4'-P energy: -6.554 tors. eta vs tors. theta energy: -18.535 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: 2 ===================================== Write number: 166 Temperature: 1.250000 Total energy: -186.368788 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -186.368788 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -186.403391 (E_RNA) where: Base-Base interactions energy: -112.714 where: short stacking energy: -58.422 Base-Backbone interact. energy: -0.041 local terms energy: -73.648566 where: bonds (distance) C4'-P energy: -13.410 bonds (distance) P-C4' energy: -16.153 flat angles C4'-P-C4' energy: -17.380 flat angles P-C4'-P energy: -14.258 tors. eta vs tors. theta energy: -12.449 Dist. restrs. and SS energy: 0.035 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 166 Temperature: 1.300000 Total energy: -173.070908 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -173.070908 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -173.471390 (E_RNA) where: Base-Base interactions energy: -115.637 where: short stacking energy: -45.175 Base-Backbone interact. energy: -0.162 local terms energy: -57.672208 where: bonds (distance) C4'-P energy: -14.947 bonds (distance) P-C4' energy: -11.817 flat angles C4'-P-C4' energy: -10.621 flat angles P-C4'-P energy: -9.877 tors. eta vs tors. theta energy: -10.410 Dist. restrs. and SS energy: 0.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 166 Temperature: 1.350000 Total energy: -149.601529 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -149.601529 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -149.649243 (E_RNA) where: Base-Base interactions energy: -93.664 where: short stacking energy: -43.521 Base-Backbone interact. energy: -0.041 local terms energy: -55.943817 where: bonds (distance) C4'-P energy: -13.448 bonds (distance) P-C4' energy: -18.376 flat angles C4'-P-C4' energy: -12.901 flat angles P-C4'-P energy: -7.010 tors. eta vs tors. theta energy: -4.208 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: 5 ===================================== Write number: 167 Temperature: 0.900000 Total energy: -243.369061 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -243.369061 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -243.691167 (E_RNA) where: Base-Base interactions energy: -163.795 where: short stacking energy: -75.251 Base-Backbone interact. energy: -0.000 local terms energy: -79.896241 where: bonds (distance) C4'-P energy: -10.430 bonds (distance) P-C4' energy: -19.342 flat angles C4'-P-C4' energy: -15.766 flat angles P-C4'-P energy: -11.520 tors. eta vs tors. theta energy: -22.838 Dist. restrs. and SS energy: 0.322 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 167 Temperature: 0.950000 Total energy: -237.373441 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -237.373441 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -237.596324 (E_RNA) where: Base-Base interactions energy: -157.274 where: short stacking energy: -72.519 Base-Backbone interact. energy: -2.252 local terms energy: -78.069491 where: bonds (distance) C4'-P energy: -13.158 bonds (distance) P-C4' energy: -15.387 flat angles C4'-P-C4' energy: -19.271 flat angles P-C4'-P energy: -7.917 tors. eta vs tors. theta energy: -22.336 Dist. restrs. and SS energy: 0.223 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 167 Temperature: 1.000000 Total energy: -236.401937 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -236.401937 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -236.674936 (E_RNA) where: Base-Base interactions energy: -168.121 where: short stacking energy: -75.025 Base-Backbone interact. energy: -0.114 local terms energy: -68.439417 where: bonds (distance) C4'-P energy: -15.018 bonds (distance) P-C4' energy: -15.898 flat angles C4'-P-C4' energy: -9.236 flat angles P-C4'-P energy: -10.877 tors. eta vs tors. theta energy: -17.410 Dist. restrs. and SS energy: 0.273 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 167 Temperature: 1.050000 Total energy: -220.173903 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -220.173903 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -220.327136 (E_RNA) where: Base-Base interactions energy: -136.145 where: short stacking energy: -70.798 Base-Backbone interact. energy: -0.129 local terms energy: -84.053416 where: bonds (distance) C4'-P energy: -18.192 bonds (distance) P-C4' energy: -16.715 flat angles C4'-P-C4' energy: -16.733 flat angles P-C4'-P energy: -10.487 tors. eta vs tors. theta energy: -21.926 Dist. restrs. and SS energy: 0.153 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 167 Temperature: 1.100000 Total energy: -211.601456 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -211.601456 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -211.801656 (E_RNA) where: Base-Base interactions energy: -144.837 where: short stacking energy: -67.197 Base-Backbone interact. energy: -0.078 local terms energy: -66.886648 where: bonds (distance) C4'-P energy: -14.432 bonds (distance) P-C4' energy: -13.398 flat angles C4'-P-C4' energy: -12.239 flat angles P-C4'-P energy: -9.398 tors. eta vs tors. theta energy: -17.420 Dist. restrs. and SS energy: 0.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 167 Temperature: 1.150000 Total energy: -224.227496 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -224.227496 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -224.672947 (E_RNA) where: Base-Base interactions energy: -154.951 where: short stacking energy: -69.562 Base-Backbone interact. energy: -0.401 local terms energy: -69.320656 where: bonds (distance) C4'-P energy: -14.540 bonds (distance) P-C4' energy: -14.191 flat angles C4'-P-C4' energy: -13.012 flat angles P-C4'-P energy: -8.212 tors. eta vs tors. theta energy: -19.366 Dist. restrs. and SS energy: 0.445 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 167 Temperature: 1.200000 Total energy: -182.109423 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -182.109423 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -182.134211 (E_RNA) where: Base-Base interactions energy: -116.014 where: short stacking energy: -62.231 Base-Backbone interact. energy: -0.046 local terms energy: -66.073649 where: bonds (distance) C4'-P energy: -10.350 bonds (distance) P-C4' energy: -17.964 flat angles C4'-P-C4' energy: -11.721 flat angles P-C4'-P energy: -11.428 tors. eta vs tors. theta energy: -14.611 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: 8, replica: 4 ===================================== Write number: 167 Temperature: 1.250000 Total energy: -191.207305 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -191.207305 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -191.307784 (E_RNA) where: Base-Base interactions energy: -118.547 where: short stacking energy: -50.611 Base-Backbone interact. energy: -0.102 local terms energy: -72.659487 where: bonds (distance) C4'-P energy: -16.362 bonds (distance) P-C4' energy: -17.552 flat angles C4'-P-C4' energy: -14.526 flat angles P-C4'-P energy: -7.936 tors. eta vs tors. theta energy: -16.285 Dist. restrs. and SS energy: 0.100 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 167 Temperature: 1.300000 Total energy: -161.646632 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -161.646632 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -161.647406 (E_RNA) where: Base-Base interactions energy: -101.663 where: short stacking energy: -40.164 Base-Backbone interact. energy: -0.103 local terms energy: -59.882375 where: bonds (distance) C4'-P energy: -13.295 bonds (distance) P-C4' energy: -11.727 flat angles C4'-P-C4' energy: -11.721 flat angles P-C4'-P energy: -11.270 tors. eta vs tors. theta energy: -11.870 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: 10, replica: 7 ===================================== Write number: 167 Temperature: 1.350000 Total energy: -156.292594 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -156.292594 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -156.319364 (E_RNA) where: Base-Base interactions energy: -103.258 where: short stacking energy: -36.099 Base-Backbone interact. energy: -0.082 local terms energy: -52.979289 where: bonds (distance) C4'-P energy: -10.139 bonds (distance) P-C4' energy: -14.869 flat angles C4'-P-C4' energy: -10.888 flat angles P-C4'-P energy: -5.486 tors. eta vs tors. theta energy: -11.597 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: 1, replica: 10 ===================================== Write number: 168 Temperature: 0.900000 Total energy: -240.177760 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -240.177760 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -240.497034 (E_RNA) where: Base-Base interactions energy: -159.578 where: short stacking energy: -73.011 Base-Backbone interact. energy: -1.452 local terms energy: -79.467051 where: bonds (distance) C4'-P energy: -13.058 bonds (distance) P-C4' energy: -16.675 flat angles C4'-P-C4' energy: -17.070 flat angles P-C4'-P energy: -10.255 tors. eta vs tors. theta energy: -22.409 Dist. restrs. and SS energy: 0.319 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 168 Temperature: 0.950000 Total energy: -236.918095 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -236.918095 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -237.054492 (E_RNA) where: Base-Base interactions energy: -157.771 where: short stacking energy: -58.369 Base-Backbone interact. energy: -0.020 local terms energy: -79.263412 where: bonds (distance) C4'-P energy: -14.958 bonds (distance) P-C4' energy: -16.177 flat angles C4'-P-C4' energy: -16.461 flat angles P-C4'-P energy: -9.840 tors. eta vs tors. theta energy: -21.828 Dist. restrs. and SS energy: 0.136 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 168 Temperature: 1.000000 Total energy: -217.668035 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -217.668035 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -217.959403 (E_RNA) where: Base-Base interactions energy: -135.778 where: short stacking energy: -59.945 Base-Backbone interact. energy: -0.557 local terms energy: -81.624272 where: bonds (distance) C4'-P energy: -17.073 bonds (distance) P-C4' energy: -14.829 flat angles C4'-P-C4' energy: -17.976 flat angles P-C4'-P energy: -11.391 tors. eta vs tors. theta energy: -20.354 Dist. restrs. and SS energy: 0.291 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 168 Temperature: 1.050000 Total energy: -212.389309 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -212.389309 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -212.466157 (E_RNA) where: Base-Base interactions energy: -146.558 where: short stacking energy: -60.294 Base-Backbone interact. energy: -0.032 local terms energy: -65.876346 where: bonds (distance) C4'-P energy: -13.227 bonds (distance) P-C4' energy: -9.423 flat angles C4'-P-C4' energy: -16.788 flat angles P-C4'-P energy: -12.011 tors. eta vs tors. theta energy: -14.428 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: 5, replica: 6 ===================================== Write number: 168 Temperature: 1.100000 Total energy: -207.258249 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -207.258249 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -207.263346 (E_RNA) where: Base-Base interactions energy: -130.843 where: short stacking energy: -64.579 Base-Backbone interact. energy: -1.532 local terms energy: -74.887642 where: bonds (distance) C4'-P energy: -11.840 bonds (distance) P-C4' energy: -13.780 flat angles C4'-P-C4' energy: -18.143 flat angles P-C4'-P energy: -13.540 tors. eta vs tors. theta energy: -17.585 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: 3 ===================================== Write number: 168 Temperature: 1.150000 Total energy: -205.133408 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -205.133408 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -205.328656 (E_RNA) where: Base-Base interactions energy: -130.828 where: short stacking energy: -62.433 Base-Backbone interact. energy: -0.160 local terms energy: -74.340496 where: bonds (distance) C4'-P energy: -11.770 bonds (distance) P-C4' energy: -17.037 flat angles C4'-P-C4' energy: -15.100 flat angles P-C4'-P energy: -12.018 tors. eta vs tors. theta energy: -18.415 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: 7, replica: 1 ===================================== Write number: 168 Temperature: 1.200000 Total energy: -189.434515 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -189.434515 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -189.937452 (E_RNA) where: Base-Base interactions energy: -123.408 where: short stacking energy: -62.695 Base-Backbone interact. energy: -0.204 local terms energy: -66.325908 where: bonds (distance) C4'-P energy: -9.548 bonds (distance) P-C4' energy: -14.230 flat angles C4'-P-C4' energy: -20.347 flat angles P-C4'-P energy: -5.915 tors. eta vs tors. theta energy: -16.286 Dist. restrs. and SS energy: 0.503 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 168 Temperature: 1.250000 Total energy: -160.463490 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -160.463490 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -160.885216 (E_RNA) where: Base-Base interactions energy: -107.524 where: short stacking energy: -53.371 Base-Backbone interact. energy: -0.029 local terms energy: -53.332033 where: bonds (distance) C4'-P energy: -9.266 bonds (distance) P-C4' energy: -12.205 flat angles C4'-P-C4' energy: -9.051 flat angles P-C4'-P energy: -6.598 tors. eta vs tors. theta energy: -16.212 Dist. restrs. and SS energy: 0.422 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 168 Temperature: 1.300000 Total energy: -164.484796 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -164.484796 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -164.814836 (E_RNA) where: Base-Base interactions energy: -106.658 where: short stacking energy: -43.490 Base-Backbone interact. energy: 0.977 local terms energy: -59.133844 where: bonds (distance) C4'-P energy: -13.186 bonds (distance) P-C4' energy: -14.514 flat angles C4'-P-C4' energy: -12.730 flat angles P-C4'-P energy: -8.104 tors. eta vs tors. theta energy: -10.600 Dist. restrs. and SS energy: 0.330 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 168 Temperature: 1.350000 Total energy: -169.355709 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -169.355709 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -169.677586 (E_RNA) where: Base-Base interactions energy: -107.850 where: short stacking energy: -43.803 Base-Backbone interact. energy: 0.046 local terms energy: -61.872972 where: bonds (distance) C4'-P energy: -13.344 bonds (distance) P-C4' energy: -15.392 flat angles C4'-P-C4' energy: -15.735 flat angles P-C4'-P energy: -6.899 tors. eta vs tors. theta energy: -10.503 Dist. restrs. and SS energy: 0.322 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 169 Temperature: 0.900000 Total energy: -232.424181 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -232.424181 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -232.451581 (E_RNA) where: Base-Base interactions energy: -150.455 where: short stacking energy: -65.195 Base-Backbone interact. energy: -1.506 local terms energy: -80.490091 where: bonds (distance) C4'-P energy: -15.669 bonds (distance) P-C4' energy: -18.910 flat angles C4'-P-C4' energy: -18.333 flat angles P-C4'-P energy: -9.638 tors. eta vs tors. theta energy: -17.940 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: 5 ===================================== Write number: 169 Temperature: 0.950000 Total energy: -248.366636 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -248.366636 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -248.599183 (E_RNA) where: Base-Base interactions energy: -167.156 where: short stacking energy: -76.191 Base-Backbone interact. energy: -2.222 local terms energy: -79.221237 where: bonds (distance) C4'-P energy: -16.508 bonds (distance) P-C4' energy: -13.891 flat angles C4'-P-C4' energy: -17.792 flat angles P-C4'-P energy: -7.907 tors. eta vs tors. theta energy: -23.123 Dist. restrs. and SS energy: 0.233 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 169 Temperature: 1.000000 Total energy: -209.335920 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -209.335920 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -209.599107 (E_RNA) where: Base-Base interactions energy: -133.602 where: short stacking energy: -64.015 Base-Backbone interact. energy: 0.071 local terms energy: -76.067667 where: bonds (distance) C4'-P energy: -14.545 bonds (distance) P-C4' energy: -17.144 flat angles C4'-P-C4' energy: -17.651 flat angles P-C4'-P energy: -8.574 tors. eta vs tors. theta energy: -18.154 Dist. restrs. and SS energy: 0.263 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 169 Temperature: 1.050000 Total energy: -221.228568 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -221.228568 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -221.748639 (E_RNA) where: Base-Base interactions energy: -153.407 where: short stacking energy: -57.601 Base-Backbone interact. energy: -0.023 local terms energy: -68.318874 where: bonds (distance) C4'-P energy: -17.074 bonds (distance) P-C4' energy: -9.521 flat angles C4'-P-C4' energy: -15.084 flat angles P-C4'-P energy: -8.059 tors. eta vs tors. theta energy: -18.581 Dist. restrs. and SS energy: 0.520 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 169 Temperature: 1.100000 Total energy: -210.640550 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -210.640550 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -210.687522 (E_RNA) where: Base-Base interactions energy: -132.337 where: short stacking energy: -64.108 Base-Backbone interact. energy: -0.015 local terms energy: -78.335485 where: bonds (distance) C4'-P energy: -15.249 bonds (distance) P-C4' energy: -17.272 flat angles C4'-P-C4' energy: -15.244 flat angles P-C4'-P energy: -11.077 tors. eta vs tors. theta energy: -19.494 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: 6, replica: 3 ===================================== Write number: 169 Temperature: 1.150000 Total energy: -187.089489 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -187.089489 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -187.092211 (E_RNA) where: Base-Base interactions energy: -124.522 where: short stacking energy: -48.266 Base-Backbone interact. energy: -1.343 local terms energy: -61.227029 where: bonds (distance) C4'-P energy: -11.543 bonds (distance) P-C4' energy: -16.099 flat angles C4'-P-C4' energy: -8.838 flat angles P-C4'-P energy: -10.915 tors. eta vs tors. theta energy: -13.832 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: 1 ===================================== Write number: 169 Temperature: 1.200000 Total energy: -197.054062 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -197.054062 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -197.533203 (E_RNA) where: Base-Base interactions energy: -124.080 where: short stacking energy: -61.209 Base-Backbone interact. energy: -0.087 local terms energy: -73.366018 where: bonds (distance) C4'-P energy: -16.669 bonds (distance) P-C4' energy: -15.942 flat angles C4'-P-C4' energy: -13.471 flat angles P-C4'-P energy: -10.028 tors. eta vs tors. theta energy: -17.257 Dist. restrs. and SS energy: 0.479 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 169 Temperature: 1.250000 Total energy: -170.112173 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -170.112173 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -170.226977 (E_RNA) where: Base-Base interactions energy: -104.633 where: short stacking energy: -55.363 Base-Backbone interact. energy: -0.040 local terms energy: -65.554085 where: bonds (distance) C4'-P energy: -11.237 bonds (distance) P-C4' energy: -14.407 flat angles C4'-P-C4' energy: -17.847 flat angles P-C4'-P energy: -7.763 tors. eta vs tors. theta energy: -14.300 Dist. restrs. and SS energy: 0.115 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 169 Temperature: 1.300000 Total energy: -163.710877 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -163.710877 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -163.710877 (E_RNA) where: Base-Base interactions energy: -107.956 where: short stacking energy: -44.584 Base-Backbone interact. energy: -0.207 local terms energy: -55.548063 where: bonds (distance) C4'-P energy: -11.093 bonds (distance) P-C4' energy: -11.981 flat angles C4'-P-C4' energy: -15.395 flat angles P-C4'-P energy: -11.848 tors. eta vs tors. theta energy: -5.231 Dist. restrs. and SS energy: 0.000 (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: 169 Temperature: 1.350000 Total energy: -187.665927 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -187.665927 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -187.666194 (E_RNA) where: Base-Base interactions energy: -121.781 where: short stacking energy: -61.480 Base-Backbone interact. energy: -0.002 local terms energy: -65.883595 where: bonds (distance) C4'-P energy: -7.178 bonds (distance) P-C4' energy: -13.855 flat angles C4'-P-C4' energy: -16.896 flat angles P-C4'-P energy: -10.856 tors. eta vs tors. theta energy: -17.098 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 170 Temperature: 0.900000 Total energy: -250.148673 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -250.148673 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -250.634358 (E_RNA) where: Base-Base interactions energy: -171.960 where: short stacking energy: -72.986 Base-Backbone interact. energy: -0.564 local terms energy: -78.110694 where: bonds (distance) C4'-P energy: -16.177 bonds (distance) P-C4' energy: -14.159 flat angles C4'-P-C4' energy: -17.269 flat angles P-C4'-P energy: -7.483 tors. eta vs tors. theta energy: -23.023 Dist. restrs. and SS energy: 0.486 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 170 Temperature: 0.950000 Total energy: -234.993094 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -234.993094 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -235.448451 (E_RNA) where: Base-Base interactions energy: -163.052 where: short stacking energy: -68.994 Base-Backbone interact. energy: -0.010 local terms energy: -72.386995 where: bonds (distance) C4'-P energy: -14.929 bonds (distance) P-C4' energy: -13.891 flat angles C4'-P-C4' energy: -16.343 flat angles P-C4'-P energy: -8.005 tors. eta vs tors. theta energy: -19.218 Dist. restrs. and SS energy: 0.455 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 170 Temperature: 1.000000 Total energy: -225.063438 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -225.063438 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -225.381939 (E_RNA) where: Base-Base interactions energy: -145.297 where: short stacking energy: -71.526 Base-Backbone interact. energy: -0.101 local terms energy: -79.984467 where: bonds (distance) C4'-P energy: -16.075 bonds (distance) P-C4' energy: -16.221 flat angles C4'-P-C4' energy: -15.889 flat angles P-C4'-P energy: -11.145 tors. eta vs tors. theta energy: -20.655 Dist. restrs. and SS energy: 0.319 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 170 Temperature: 1.050000 Total energy: -193.530590 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -193.530590 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -193.635801 (E_RNA) where: Base-Base interactions energy: -131.665 where: short stacking energy: -51.221 Base-Backbone interact. energy: -0.565 local terms energy: -61.405137 where: bonds (distance) C4'-P energy: -12.292 bonds (distance) P-C4' energy: -15.819 flat angles C4'-P-C4' energy: -12.548 flat angles P-C4'-P energy: -7.350 tors. eta vs tors. theta energy: -13.396 Dist. restrs. and SS energy: 0.105 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 170 Temperature: 1.100000 Total energy: -206.574584 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -206.574584 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -206.632363 (E_RNA) where: Base-Base interactions energy: -130.159 where: short stacking energy: -70.118 Base-Backbone interact. energy: -0.062 local terms energy: -76.411430 where: bonds (distance) C4'-P energy: -14.801 bonds (distance) P-C4' energy: -15.134 flat angles C4'-P-C4' energy: -15.228 flat angles P-C4'-P energy: -11.625 tors. eta vs tors. theta energy: -19.623 Dist. restrs. and SS energy: 0.058 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 170 Temperature: 1.150000 Total energy: -177.927740 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -177.927740 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -177.935198 (E_RNA) where: Base-Base interactions energy: -112.161 where: short stacking energy: -56.711 Base-Backbone interact. energy: -0.090 local terms energy: -65.685094 where: bonds (distance) C4'-P energy: -14.412 bonds (distance) P-C4' energy: -16.988 flat angles C4'-P-C4' energy: -13.528 flat angles P-C4'-P energy: -6.476 tors. eta vs tors. theta energy: -14.281 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: 7 ===================================== Write number: 170 Temperature: 1.200000 Total energy: -179.212541 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -179.212541 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -179.225054 (E_RNA) where: Base-Base interactions energy: -112.372 where: short stacking energy: -60.962 Base-Backbone interact. energy: -0.403 local terms energy: -66.450275 where: bonds (distance) C4'-P energy: -14.867 bonds (distance) P-C4' energy: -14.275 flat angles C4'-P-C4' energy: -12.765 flat angles P-C4'-P energy: -10.007 tors. eta vs tors. theta energy: -14.536 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: 1 ===================================== Write number: 170 Temperature: 1.250000 Total energy: -165.629616 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -165.629616 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -165.629616 (E_RNA) where: Base-Base interactions energy: -106.254 where: short stacking energy: -44.680 Base-Backbone interact. energy: -0.303 local terms energy: -59.073142 where: bonds (distance) C4'-P energy: -17.128 bonds (distance) P-C4' energy: -11.709 flat angles C4'-P-C4' energy: -15.583 flat angles P-C4'-P energy: -9.302 tors. eta vs tors. theta energy: -5.351 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 170 Temperature: 1.300000 Total energy: -181.246659 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -181.246659 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -181.335203 (E_RNA) where: Base-Base interactions energy: -121.657 where: short stacking energy: -60.930 Base-Backbone interact. energy: -0.031 local terms energy: -59.647293 where: bonds (distance) C4'-P energy: -12.888 bonds (distance) P-C4' energy: -14.720 flat angles C4'-P-C4' energy: -15.176 flat angles P-C4'-P energy: -4.443 tors. eta vs tors. theta energy: -12.420 Dist. restrs. and SS energy: 0.089 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 170 Temperature: 1.350000 Total energy: -152.563432 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -152.563432 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -152.738929 (E_RNA) where: Base-Base interactions energy: -94.538 where: short stacking energy: -45.579 Base-Backbone interact. energy: -0.185 local terms energy: -58.016166 where: bonds (distance) C4'-P energy: -17.757 bonds (distance) P-C4' energy: -12.299 flat angles C4'-P-C4' energy: -11.910 flat angles P-C4'-P energy: -5.211 tors. eta vs tors. theta energy: -10.839 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: 1, replica: 10 ===================================== Write number: 171 Temperature: 0.900000 Total energy: -237.482395 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -237.482395 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -237.933598 (E_RNA) where: Base-Base interactions energy: -156.209 where: short stacking energy: -67.586 Base-Backbone interact. energy: -1.508 local terms energy: -80.216967 where: bonds (distance) C4'-P energy: -16.655 bonds (distance) P-C4' energy: -18.862 flat angles C4'-P-C4' energy: -17.489 flat angles P-C4'-P energy: -12.152 tors. eta vs tors. theta energy: -15.059 Dist. restrs. and SS energy: 0.451 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 171 Temperature: 0.950000 Total energy: -239.537260 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -239.537260 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -239.565435 (E_RNA) where: Base-Base interactions energy: -162.456 where: short stacking energy: -67.985 Base-Backbone interact. energy: -0.823 local terms energy: -76.286036 where: bonds (distance) C4'-P energy: -14.235 bonds (distance) P-C4' energy: -15.358 flat angles C4'-P-C4' energy: -15.526 flat angles P-C4'-P energy: -7.461 tors. eta vs tors. theta energy: -23.706 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: 6 ===================================== Write number: 171 Temperature: 1.000000 Total energy: -235.000509 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -235.000509 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -235.161889 (E_RNA) where: Base-Base interactions energy: -159.525 where: short stacking energy: -71.643 Base-Backbone interact. energy: -1.078 local terms energy: -74.558825 where: bonds (distance) C4'-P energy: -15.819 bonds (distance) P-C4' energy: -11.479 flat angles C4'-P-C4' energy: -16.068 flat angles P-C4'-P energy: -11.642 tors. eta vs tors. theta energy: -19.552 Dist. restrs. and SS energy: 0.161 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 171 Temperature: 1.050000 Total energy: -208.356110 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -208.356110 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -208.419008 (E_RNA) where: Base-Base interactions energy: -139.785 where: short stacking energy: -62.239 Base-Backbone interact. energy: -0.010 local terms energy: -68.624226 where: bonds (distance) C4'-P energy: -13.588 bonds (distance) P-C4' energy: -13.726 flat angles C4'-P-C4' energy: -15.518 flat angles P-C4'-P energy: -13.781 tors. eta vs tors. theta energy: -12.011 Dist. restrs. and SS energy: 0.063 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 171 Temperature: 1.100000 Total energy: -188.891447 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -188.891447 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -188.891447 (E_RNA) where: Base-Base interactions energy: -119.716 where: short stacking energy: -49.265 Base-Backbone interact. energy: -0.096 local terms energy: -69.079784 where: bonds (distance) C4'-P energy: -12.473 bonds (distance) P-C4' energy: -17.034 flat angles C4'-P-C4' energy: -14.601 flat angles P-C4'-P energy: -10.137 tors. eta vs tors. theta energy: -14.834 Dist. restrs. and SS energy: 0.000 (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: 171 Temperature: 1.150000 Total energy: -169.221925 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -169.221925 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -169.277402 (E_RNA) where: Base-Base interactions energy: -100.661 where: short stacking energy: -46.056 Base-Backbone interact. energy: -0.120 local terms energy: -68.495874 where: bonds (distance) C4'-P energy: -15.616 bonds (distance) P-C4' energy: -13.720 flat angles C4'-P-C4' energy: -15.370 flat angles P-C4'-P energy: -12.533 tors. eta vs tors. theta energy: -11.256 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: 7, replica: 3 ===================================== Write number: 171 Temperature: 1.200000 Total energy: -163.981917 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -163.981917 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -163.996410 (E_RNA) where: Base-Base interactions energy: -101.124 where: short stacking energy: -50.672 Base-Backbone interact. energy: 0.594 local terms energy: -63.465847 where: bonds (distance) C4'-P energy: -10.847 bonds (distance) P-C4' energy: -12.165 flat angles C4'-P-C4' energy: -14.982 flat angles P-C4'-P energy: -13.886 tors. eta vs tors. theta energy: -11.586 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: 2 ===================================== Write number: 171 Temperature: 1.250000 Total energy: -152.633448 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -152.633448 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -152.645214 (E_RNA) where: Base-Base interactions energy: -91.813 where: short stacking energy: -40.559 Base-Backbone interact. energy: -0.561 local terms energy: -60.270928 where: bonds (distance) C4'-P energy: -14.656 bonds (distance) P-C4' energy: -18.214 flat angles C4'-P-C4' energy: -17.015 flat angles P-C4'-P energy: -4.672 tors. eta vs tors. theta energy: -5.714 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: 171 Temperature: 1.300000 Total energy: -161.244361 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -161.244361 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -161.852551 (E_RNA) where: Base-Base interactions energy: -97.051 where: short stacking energy: -47.327 Base-Backbone interact. energy: -0.234 local terms energy: -64.567294 where: bonds (distance) C4'-P energy: -15.707 bonds (distance) P-C4' energy: -15.945 flat angles C4'-P-C4' energy: -14.389 flat angles P-C4'-P energy: -5.406 tors. eta vs tors. theta energy: -13.121 Dist. restrs. and SS energy: 0.608 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 171 Temperature: 1.350000 Total energy: -160.599475 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -160.599475 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -160.656240 (E_RNA) where: Base-Base interactions energy: -102.075 where: short stacking energy: -44.197 Base-Backbone interact. energy: -0.139 local terms energy: -58.442534 where: bonds (distance) C4'-P energy: -16.982 bonds (distance) P-C4' energy: -13.585 flat angles C4'-P-C4' energy: -12.899 flat angles P-C4'-P energy: -7.225 tors. eta vs tors. theta energy: -7.753 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: 5 ===================================== Write number: 172 Temperature: 0.900000 Total energy: -244.910674 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -244.910674 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -245.119844 (E_RNA) where: Base-Base interactions energy: -166.576 where: short stacking energy: -72.182 Base-Backbone interact. energy: -0.120 local terms energy: -78.424416 where: bonds (distance) C4'-P energy: -15.133 bonds (distance) P-C4' energy: -13.913 flat angles C4'-P-C4' energy: -17.016 flat angles P-C4'-P energy: -13.939 tors. eta vs tors. theta energy: -18.425 Dist. restrs. and SS energy: 0.209 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 172 Temperature: 0.950000 Total energy: -238.784083 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -238.784083 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -238.914640 (E_RNA) where: Base-Base interactions energy: -152.834 where: short stacking energy: -68.060 Base-Backbone interact. energy: -0.093 local terms energy: -85.986719 where: bonds (distance) C4'-P energy: -16.424 bonds (distance) P-C4' energy: -16.712 flat angles C4'-P-C4' energy: -17.229 flat angles P-C4'-P energy: -12.290 tors. eta vs tors. theta energy: -23.333 Dist. restrs. and SS energy: 0.131 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 172 Temperature: 1.000000 Total energy: -244.360161 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -244.360161 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -244.547155 (E_RNA) where: Base-Base interactions energy: -164.812 where: short stacking energy: -73.033 Base-Backbone interact. energy: -0.257 local terms energy: -79.478223 where: bonds (distance) C4'-P energy: -11.521 bonds (distance) P-C4' energy: -14.583 flat angles C4'-P-C4' energy: -18.641 flat angles P-C4'-P energy: -12.731 tors. eta vs tors. theta energy: -22.002 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: 9 ===================================== Write number: 172 Temperature: 1.050000 Total energy: -204.962783 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -204.962783 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -204.994385 (E_RNA) where: Base-Base interactions energy: -126.831 where: short stacking energy: -65.981 Base-Backbone interact. energy: -0.000 local terms energy: -78.162940 where: bonds (distance) C4'-P energy: -17.202 bonds (distance) P-C4' energy: -18.704 flat angles C4'-P-C4' energy: -13.858 flat angles P-C4'-P energy: -9.919 tors. eta vs tors. theta energy: -18.480 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: 5, replica: 7 ===================================== Write number: 172 Temperature: 1.100000 Total energy: -177.925181 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -177.925181 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -178.019520 (E_RNA) where: Base-Base interactions energy: -120.584 where: short stacking energy: -57.767 Base-Backbone interact. energy: -0.036 local terms energy: -57.399915 where: bonds (distance) C4'-P energy: -12.094 bonds (distance) P-C4' energy: -13.180 flat angles C4'-P-C4' energy: -12.669 flat angles P-C4'-P energy: -7.896 tors. eta vs tors. theta energy: -11.561 Dist. restrs. and SS energy: 0.094 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 172 Temperature: 1.150000 Total energy: -190.702273 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -190.702273 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -190.825390 (E_RNA) where: Base-Base interactions energy: -120.764 where: short stacking energy: -55.911 Base-Backbone interact. energy: -0.086 local terms energy: -69.975457 where: bonds (distance) C4'-P energy: -15.849 bonds (distance) P-C4' energy: -18.368 flat angles C4'-P-C4' energy: -13.915 flat angles P-C4'-P energy: -9.939 tors. eta vs tors. theta energy: -11.905 Dist. restrs. and SS energy: 0.123 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 172 Temperature: 1.200000 Total energy: -199.751302 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -199.751302 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -199.751302 (E_RNA) where: Base-Base interactions energy: -129.793 where: short stacking energy: -65.316 Base-Backbone interact. energy: -0.037 local terms energy: -69.920396 where: bonds (distance) C4'-P energy: -14.052 bonds (distance) P-C4' energy: -12.077 flat angles C4'-P-C4' energy: -15.484 flat angles P-C4'-P energy: -11.261 tors. eta vs tors. theta energy: -17.047 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 172 Temperature: 1.250000 Total energy: -174.616472 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -174.616472 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -174.631794 (E_RNA) where: Base-Base interactions energy: -109.642 where: short stacking energy: -57.965 Base-Backbone interact. energy: -0.180 local terms energy: -64.810328 where: bonds (distance) C4'-P energy: -10.710 bonds (distance) P-C4' energy: -9.780 flat angles C4'-P-C4' energy: -16.793 flat angles P-C4'-P energy: -12.797 tors. eta vs tors. theta energy: -14.731 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: 1 ===================================== Write number: 172 Temperature: 1.300000 Total energy: -173.275760 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -173.275760 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -173.398861 (E_RNA) where: Base-Base interactions energy: -117.864 where: short stacking energy: -48.146 Base-Backbone interact. energy: 0.859 local terms energy: -56.393589 where: bonds (distance) C4'-P energy: -5.679 bonds (distance) P-C4' energy: -15.927 flat angles C4'-P-C4' energy: -16.429 flat angles P-C4'-P energy: -10.167 tors. eta vs tors. theta energy: -8.192 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: 172 Temperature: 1.350000 Total energy: -167.309595 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -167.309595 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -167.445933 (E_RNA) where: Base-Base interactions energy: -98.627 where: short stacking energy: -46.948 Base-Backbone interact. energy: -0.627 local terms energy: -68.191853 where: bonds (distance) C4'-P energy: -11.265 bonds (distance) P-C4' energy: -17.197 flat angles C4'-P-C4' energy: -17.198 flat angles P-C4'-P energy: -12.566 tors. eta vs tors. theta energy: -9.966 Dist. restrs. and SS energy: 0.136 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 173 Temperature: 0.900000 Total energy: -241.406115 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -241.406115 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -241.468900 (E_RNA) where: Base-Base interactions energy: -168.541 where: short stacking energy: -71.057 Base-Backbone interact. energy: 0.868 local terms energy: -73.796474 where: bonds (distance) C4'-P energy: -15.120 bonds (distance) P-C4' energy: -13.386 flat angles C4'-P-C4' energy: -18.237 flat angles P-C4'-P energy: -8.550 tors. eta vs tors. theta energy: -18.504 Dist. restrs. and SS energy: 0.063 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 173 Temperature: 0.950000 Total energy: -240.407471 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -240.407471 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -240.595798 (E_RNA) where: Base-Base interactions energy: -158.910 where: short stacking energy: -64.184 Base-Backbone interact. energy: -0.168 local terms energy: -81.517727 where: bonds (distance) C4'-P energy: -14.603 bonds (distance) P-C4' energy: -14.169 flat angles C4'-P-C4' energy: -18.113 flat angles P-C4'-P energy: -14.121 tors. eta vs tors. theta energy: -20.512 Dist. restrs. and SS energy: 0.188 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 173 Temperature: 1.000000 Total energy: -230.130806 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -230.130806 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -230.405141 (E_RNA) where: Base-Base interactions energy: -153.362 where: short stacking energy: -61.512 Base-Backbone interact. energy: -0.100 local terms energy: -76.943690 where: bonds (distance) C4'-P energy: -14.165 bonds (distance) P-C4' energy: -15.066 flat angles C4'-P-C4' energy: -16.158 flat angles P-C4'-P energy: -12.483 tors. eta vs tors. theta energy: -19.071 Dist. restrs. and SS energy: 0.274 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 173 Temperature: 1.050000 Total energy: -208.605643 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -208.605643 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -208.616536 (E_RNA) where: Base-Base interactions energy: -143.533 where: short stacking energy: -74.329 Base-Backbone interact. energy: -0.829 local terms energy: -64.254032 where: bonds (distance) C4'-P energy: -7.278 bonds (distance) P-C4' energy: -12.742 flat angles C4'-P-C4' energy: -16.727 flat angles P-C4'-P energy: -9.698 tors. eta vs tors. theta energy: -17.809 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: 9 ===================================== Write number: 173 Temperature: 1.100000 Total energy: -203.451782 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -203.451782 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -203.451782 (E_RNA) where: Base-Base interactions energy: -128.987 where: short stacking energy: -64.659 Base-Backbone interact. energy: -0.097 local terms energy: -74.367034 where: bonds (distance) C4'-P energy: -14.117 bonds (distance) P-C4' energy: -16.227 flat angles C4'-P-C4' energy: -14.405 flat angles P-C4'-P energy: -11.425 tors. eta vs tors. theta energy: -18.193 Dist. restrs. and SS energy: 0.000 (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: 173 Temperature: 1.150000 Total energy: -199.713243 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -199.713243 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -199.727472 (E_RNA) where: Base-Base interactions energy: -124.057 where: short stacking energy: -61.898 Base-Backbone interact. energy: -0.415 local terms energy: -75.255199 where: bonds (distance) C4'-P energy: -12.428 bonds (distance) P-C4' energy: -18.985 flat angles C4'-P-C4' energy: -15.162 flat angles P-C4'-P energy: -13.860 tors. eta vs tors. theta energy: -14.820 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: 2 ===================================== Write number: 173 Temperature: 1.200000 Total energy: -187.704639 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -187.704639 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -187.704639 (E_RNA) where: Base-Base interactions energy: -128.113 where: short stacking energy: -55.137 Base-Backbone interact. energy: -0.178 local terms energy: -59.413789 where: bonds (distance) C4'-P energy: -12.225 bonds (distance) P-C4' energy: -16.604 flat angles C4'-P-C4' energy: -9.153 flat angles P-C4'-P energy: -7.868 tors. eta vs tors. theta energy: -13.564 Dist. restrs. and SS energy: -0.000 (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: 1 ===================================== Write number: 173 Temperature: 1.250000 Total energy: -200.353317 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -200.353317 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -200.415793 (E_RNA) where: Base-Base interactions energy: -122.351 where: short stacking energy: -60.057 Base-Backbone interact. energy: -0.024 local terms energy: -78.040293 where: bonds (distance) C4'-P energy: -16.196 bonds (distance) P-C4' energy: -17.077 flat angles C4'-P-C4' energy: -11.988 flat angles P-C4'-P energy: -12.480 tors. eta vs tors. theta energy: -20.299 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: 9, replica: 3 ===================================== Write number: 173 Temperature: 1.300000 Total energy: -181.510884 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -181.510884 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -181.571369 (E_RNA) where: Base-Base interactions energy: -125.453 where: short stacking energy: -52.791 Base-Backbone interact. energy: -0.381 local terms energy: -55.737877 where: bonds (distance) C4'-P energy: -12.535 bonds (distance) P-C4' energy: -8.661 flat angles C4'-P-C4' energy: -16.265 flat angles P-C4'-P energy: -5.717 tors. eta vs tors. theta energy: -12.560 Dist. restrs. and SS energy: 0.060 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 173 Temperature: 1.350000 Total energy: -150.170729 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -150.170729 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -150.344053 (E_RNA) where: Base-Base interactions energy: -85.319 where: short stacking energy: -40.313 Base-Backbone interact. energy: -0.250 local terms energy: -64.775529 where: bonds (distance) C4'-P energy: -17.373 bonds (distance) P-C4' energy: -13.345 flat angles C4'-P-C4' energy: -13.602 flat angles P-C4'-P energy: -10.352 tors. eta vs tors. theta energy: -10.103 Dist. restrs. and SS energy: 0.173 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 174 Temperature: 0.900000 Total energy: -246.306540 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -246.306540 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -246.313624 (E_RNA) where: Base-Base interactions energy: -158.899 where: short stacking energy: -82.519 Base-Backbone interact. energy: -1.543 local terms energy: -85.871948 where: bonds (distance) C4'-P energy: -16.797 bonds (distance) P-C4' energy: -14.771 flat angles C4'-P-C4' energy: -19.162 flat angles P-C4'-P energy: -10.621 tors. eta vs tors. theta energy: -24.520 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: 5 ===================================== Write number: 174 Temperature: 0.950000 Total energy: -233.295205 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -233.295205 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -233.446849 (E_RNA) where: Base-Base interactions energy: -153.765 where: short stacking energy: -69.860 Base-Backbone interact. energy: -0.561 local terms energy: -79.120319 where: bonds (distance) C4'-P energy: -14.379 bonds (distance) P-C4' energy: -16.008 flat angles C4'-P-C4' energy: -13.876 flat angles P-C4'-P energy: -12.176 tors. eta vs tors. theta energy: -22.681 Dist. restrs. and SS energy: 0.152 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 174 Temperature: 1.000000 Total energy: -223.342399 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -223.342399 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -223.453043 (E_RNA) where: Base-Base interactions energy: -140.897 where: short stacking energy: -74.755 Base-Backbone interact. energy: -0.632 local terms energy: -81.923879 where: bonds (distance) C4'-P energy: -13.596 bonds (distance) P-C4' energy: -18.640 flat angles C4'-P-C4' energy: -15.411 flat angles P-C4'-P energy: -9.711 tors. eta vs tors. theta energy: -24.566 Dist. restrs. and SS energy: 0.111 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 174 Temperature: 1.050000 Total energy: -236.196409 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -236.196409 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -236.532150 (E_RNA) where: Base-Base interactions energy: -154.328 where: short stacking energy: -70.200 Base-Backbone interact. energy: -0.499 local terms energy: -81.704892 where: bonds (distance) C4'-P energy: -13.685 bonds (distance) P-C4' energy: -17.305 flat angles C4'-P-C4' energy: -17.113 flat angles P-C4'-P energy: -11.668 tors. eta vs tors. theta energy: -21.934 Dist. restrs. and SS energy: 0.336 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 174 Temperature: 1.100000 Total energy: -205.158357 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -205.158357 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -205.556784 (E_RNA) where: Base-Base interactions energy: -133.254 where: short stacking energy: -64.977 Base-Backbone interact. energy: -0.070 local terms energy: -72.232516 where: bonds (distance) C4'-P energy: -16.122 bonds (distance) P-C4' energy: -12.542 flat angles C4'-P-C4' energy: -17.533 flat angles P-C4'-P energy: -6.410 tors. eta vs tors. theta energy: -19.626 Dist. restrs. and SS energy: 0.398 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 174 Temperature: 1.150000 Total energy: -193.167717 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -193.167717 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -193.409021 (E_RNA) where: Base-Base interactions energy: -124.499 where: short stacking energy: -55.929 Base-Backbone interact. energy: -0.049 local terms energy: -68.861141 where: bonds (distance) C4'-P energy: -14.738 bonds (distance) P-C4' energy: -15.160 flat angles C4'-P-C4' energy: -13.686 flat angles P-C4'-P energy: -7.589 tors. eta vs tors. theta energy: -17.688 Dist. restrs. and SS energy: 0.241 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 174 Temperature: 1.200000 Total energy: -188.159373 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -188.159373 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -188.325844 (E_RNA) where: Base-Base interactions energy: -121.136 where: short stacking energy: -56.775 Base-Backbone interact. energy: -0.125 local terms energy: -67.065657 where: bonds (distance) C4'-P energy: -9.134 bonds (distance) P-C4' energy: -16.956 flat angles C4'-P-C4' energy: -12.619 flat angles P-C4'-P energy: -9.325 tors. eta vs tors. theta energy: -19.032 Dist. restrs. and SS energy: 0.166 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 174 Temperature: 1.250000 Total energy: -160.328948 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -160.328948 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -160.372663 (E_RNA) where: Base-Base interactions energy: -96.867 where: short stacking energy: -44.814 Base-Backbone interact. energy: -0.839 local terms energy: -62.665811 where: bonds (distance) C4'-P energy: -15.542 bonds (distance) P-C4' energy: -16.543 flat angles C4'-P-C4' energy: -15.570 flat angles P-C4'-P energy: -6.161 tors. eta vs tors. theta energy: -8.849 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: 4 ===================================== Write number: 174 Temperature: 1.300000 Total energy: -160.567464 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -160.567464 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -160.595951 (E_RNA) where: Base-Base interactions energy: -104.646 where: short stacking energy: -50.748 Base-Backbone interact. energy: -0.175 local terms energy: -55.774252 where: bonds (distance) C4'-P energy: -12.590 bonds (distance) P-C4' energy: -15.233 flat angles C4'-P-C4' energy: -11.135 flat angles P-C4'-P energy: -11.270 tors. eta vs tors. theta energy: -5.545 Dist. restrs. and SS energy: 0.028 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 174 Temperature: 1.350000 Total energy: -174.724349 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -174.724349 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -174.740507 (E_RNA) where: Base-Base interactions energy: -115.064 where: short stacking energy: -58.044 Base-Backbone interact. energy: -0.123 local terms energy: -59.553451 where: bonds (distance) C4'-P energy: -13.090 bonds (distance) P-C4' energy: -10.360 flat angles C4'-P-C4' energy: -13.165 flat angles P-C4'-P energy: -10.834 tors. eta vs tors. theta energy: -12.104 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: 6 ===================================== Write number: 175 Temperature: 0.900000 Total energy: -238.703253 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -238.703253 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -238.960990 (E_RNA) where: Base-Base interactions energy: -158.377 where: short stacking energy: -73.878 Base-Backbone interact. energy: -0.002 local terms energy: -80.582473 where: bonds (distance) C4'-P energy: -14.106 bonds (distance) P-C4' energy: -14.518 flat angles C4'-P-C4' energy: -15.900 flat angles P-C4'-P energy: -12.397 tors. eta vs tors. theta energy: -23.662 Dist. restrs. and SS energy: 0.258 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 175 Temperature: 0.950000 Total energy: -240.699427 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -240.699427 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -240.915073 (E_RNA) where: Base-Base interactions energy: -150.870 where: short stacking energy: -75.846 Base-Backbone interact. energy: -0.182 local terms energy: -89.863477 where: bonds (distance) C4'-P energy: -17.223 bonds (distance) P-C4' energy: -17.260 flat angles C4'-P-C4' energy: -17.125 flat angles P-C4'-P energy: -14.569 tors. eta vs tors. theta energy: -23.686 Dist. restrs. and SS energy: 0.216 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 175 Temperature: 1.000000 Total energy: -236.511880 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -236.511880 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -236.749346 (E_RNA) where: Base-Base interactions energy: -160.603 where: short stacking energy: -69.340 Base-Backbone interact. energy: -0.195 local terms energy: -75.951828 where: bonds (distance) C4'-P energy: -14.984 bonds (distance) P-C4' energy: -13.235 flat angles C4'-P-C4' energy: -16.431 flat angles P-C4'-P energy: -8.356 tors. eta vs tors. theta energy: -22.946 Dist. restrs. and SS energy: 0.237 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 175 Temperature: 1.050000 Total energy: -204.803987 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -204.803987 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -204.960697 (E_RNA) where: Base-Base interactions energy: -134.998 where: short stacking energy: -58.374 Base-Backbone interact. energy: -0.021 local terms energy: -69.942046 where: bonds (distance) C4'-P energy: -13.974 bonds (distance) P-C4' energy: -16.222 flat angles C4'-P-C4' energy: -16.161 flat angles P-C4'-P energy: -7.427 tors. eta vs tors. theta energy: -16.157 Dist. restrs. and SS energy: 0.157 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 175 Temperature: 1.100000 Total energy: -218.445805 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -218.445805 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -218.595294 (E_RNA) where: Base-Base interactions energy: -150.404 where: short stacking energy: -64.488 Base-Backbone interact. energy: -0.080 local terms energy: -68.111346 where: bonds (distance) C4'-P energy: -16.618 bonds (distance) P-C4' energy: -12.100 flat angles C4'-P-C4' energy: -13.245 flat angles P-C4'-P energy: -8.766 tors. eta vs tors. theta energy: -17.383 Dist. restrs. and SS energy: 0.149 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 175 Temperature: 1.150000 Total energy: -188.678057 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -188.678057 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -189.096737 (E_RNA) where: Base-Base interactions energy: -122.397 where: short stacking energy: -69.695 Base-Backbone interact. energy: -0.010 local terms energy: -66.690239 where: bonds (distance) C4'-P energy: -9.579 bonds (distance) P-C4' energy: -17.393 flat angles C4'-P-C4' energy: -13.791 flat angles P-C4'-P energy: -10.660 tors. eta vs tors. theta energy: -15.267 Dist. restrs. and SS energy: 0.419 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 175 Temperature: 1.200000 Total energy: -178.481236 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -178.481236 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -178.496727 (E_RNA) where: Base-Base interactions energy: -124.783 where: short stacking energy: -60.074 Base-Backbone interact. energy: -0.406 local terms energy: -53.307791 where: bonds (distance) C4'-P energy: -10.272 bonds (distance) P-C4' energy: -14.082 flat angles C4'-P-C4' energy: -10.375 flat angles P-C4'-P energy: -5.610 tors. eta vs tors. theta energy: -12.969 Dist. restrs. and SS energy: 0.015 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 175 Temperature: 1.250000 Total energy: -166.106780 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -166.106780 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -166.151395 (E_RNA) where: Base-Base interactions energy: -114.848 where: short stacking energy: -49.085 Base-Backbone interact. energy: -0.073 local terms energy: -51.229588 where: bonds (distance) C4'-P energy: -12.950 bonds (distance) P-C4' energy: -8.362 flat angles C4'-P-C4' energy: -14.125 flat angles P-C4'-P energy: -8.367 tors. eta vs tors. theta energy: -7.426 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: 9, replica: 4 ===================================== Write number: 175 Temperature: 1.300000 Total energy: -178.080648 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -178.080648 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -178.314075 (E_RNA) where: Base-Base interactions energy: -110.951 where: short stacking energy: -49.534 Base-Backbone interact. energy: -0.287 local terms energy: -67.076123 where: bonds (distance) C4'-P energy: -12.863 bonds (distance) P-C4' energy: -12.159 flat angles C4'-P-C4' energy: -17.125 flat angles P-C4'-P energy: -11.200 tors. eta vs tors. theta energy: -13.729 Dist. restrs. and SS energy: 0.233 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 175 Temperature: 1.350000 Total energy: -187.719287 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -187.719287 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -188.249238 (E_RNA) where: Base-Base interactions energy: -121.713 where: short stacking energy: -58.758 Base-Backbone interact. energy: -0.553 local terms energy: -65.983813 where: bonds (distance) C4'-P energy: -11.109 bonds (distance) P-C4' energy: -14.402 flat angles C4'-P-C4' energy: -11.709 flat angles P-C4'-P energy: -8.560 tors. eta vs tors. theta energy: -20.204 Dist. restrs. and SS energy: 0.530 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 176 Temperature: 0.900000 Total energy: -250.877914 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -250.877914 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -251.368774 (E_RNA) where: Base-Base interactions energy: -167.204 where: short stacking energy: -72.488 Base-Backbone interact. energy: -0.001 local terms energy: -84.163465 where: bonds (distance) C4'-P energy: -14.322 bonds (distance) P-C4' energy: -18.284 flat angles C4'-P-C4' energy: -17.384 flat angles P-C4'-P energy: -10.561 tors. eta vs tors. theta energy: -23.613 Dist. restrs. and SS energy: 0.491 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 176 Temperature: 0.950000 Total energy: -226.439293 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -226.439293 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -226.439293 (E_RNA) where: Base-Base interactions energy: -146.235 where: short stacking energy: -69.477 Base-Backbone interact. energy: -1.293 local terms energy: -78.910633 where: bonds (distance) C4'-P energy: -17.543 bonds (distance) P-C4' energy: -14.279 flat angles C4'-P-C4' energy: -17.061 flat angles P-C4'-P energy: -11.654 tors. eta vs tors. theta energy: -18.374 Dist. restrs. and SS energy: 0.000 (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: 176 Temperature: 1.000000 Total energy: -226.119821 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -226.119821 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -226.368554 (E_RNA) where: Base-Base interactions energy: -152.009 where: short stacking energy: -68.538 Base-Backbone interact. energy: -0.010 local terms energy: -74.349574 where: bonds (distance) C4'-P energy: -15.616 bonds (distance) P-C4' energy: -14.479 flat angles C4'-P-C4' energy: -14.250 flat angles P-C4'-P energy: -10.389 tors. eta vs tors. theta energy: -19.615 Dist. restrs. and SS energy: 0.249 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 176 Temperature: 1.050000 Total energy: -204.125281 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -204.125281 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -204.165821 (E_RNA) where: Base-Base interactions energy: -129.975 where: short stacking energy: -64.968 Base-Backbone interact. energy: -0.207 local terms energy: -73.983858 where: bonds (distance) C4'-P energy: -16.187 bonds (distance) P-C4' energy: -14.827 flat angles C4'-P-C4' energy: -14.806 flat angles P-C4'-P energy: -11.406 tors. eta vs tors. theta energy: -16.757 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: 1 ===================================== Write number: 176 Temperature: 1.100000 Total energy: -217.066461 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -217.066461 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -217.124438 (E_RNA) where: Base-Base interactions energy: -148.265 where: short stacking energy: -61.927 Base-Backbone interact. energy: -0.364 local terms energy: -68.496060 where: bonds (distance) C4'-P energy: -10.573 bonds (distance) P-C4' energy: -14.091 flat angles C4'-P-C4' energy: -13.286 flat angles P-C4'-P energy: -11.539 tors. eta vs tors. theta energy: -19.007 Dist. restrs. and SS energy: 0.058 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 176 Temperature: 1.150000 Total energy: -211.653979 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -211.653979 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -212.003268 (E_RNA) where: Base-Base interactions energy: -142.518 where: short stacking energy: -67.378 Base-Backbone interact. energy: -0.077 local terms energy: -69.408033 where: bonds (distance) C4'-P energy: -12.908 bonds (distance) P-C4' energy: -14.426 flat angles C4'-P-C4' energy: -17.139 flat angles P-C4'-P energy: -8.512 tors. eta vs tors. theta energy: -16.422 Dist. restrs. and SS energy: 0.349 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 176 Temperature: 1.200000 Total energy: -168.793143 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -168.793143 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -168.795479 (E_RNA) where: Base-Base interactions energy: -105.078 where: short stacking energy: -43.834 Base-Backbone interact. energy: -0.072 local terms energy: -63.645333 where: bonds (distance) C4'-P energy: -15.422 bonds (distance) P-C4' energy: -10.521 flat angles C4'-P-C4' energy: -12.407 flat angles P-C4'-P energy: -8.266 tors. eta vs tors. theta energy: -17.029 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: 176 Temperature: 1.250000 Total energy: -184.083157 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -184.083157 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -184.453551 (E_RNA) where: Base-Base interactions energy: -118.833 where: short stacking energy: -52.471 Base-Backbone interact. energy: -0.114 local terms energy: -65.506289 where: bonds (distance) C4'-P energy: -15.688 bonds (distance) P-C4' energy: -17.744 flat angles C4'-P-C4' energy: -10.850 flat angles P-C4'-P energy: -11.076 tors. eta vs tors. theta energy: -10.148 Dist. restrs. and SS energy: 0.370 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 176 Temperature: 1.300000 Total energy: -157.099991 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -157.099991 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -157.209226 (E_RNA) where: Base-Base interactions energy: -111.154 where: short stacking energy: -47.756 Base-Backbone interact. energy: -0.121 local terms energy: -45.933726 where: bonds (distance) C4'-P energy: -8.607 bonds (distance) P-C4' energy: -9.922 flat angles C4'-P-C4' energy: -9.741 flat angles P-C4'-P energy: -5.579 tors. eta vs tors. theta energy: -12.085 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: 3 ===================================== Write number: 176 Temperature: 1.350000 Total energy: -156.850744 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -156.850744 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -157.479113 (E_RNA) where: Base-Base interactions energy: -111.565 where: short stacking energy: -50.598 Base-Backbone interact. energy: -1.144 local terms energy: -44.770723 where: bonds (distance) C4'-P energy: -15.128 bonds (distance) P-C4' energy: -7.548 flat angles C4'-P-C4' energy: -9.453 flat angles P-C4'-P energy: -2.803 tors. eta vs tors. theta energy: -9.839 Dist. restrs. and SS energy: 0.628 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 177 Temperature: 0.900000 Total energy: -240.322249 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -240.322249 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -240.353396 (E_RNA) where: Base-Base interactions energy: -155.992 where: short stacking energy: -66.794 Base-Backbone interact. energy: -1.457 local terms energy: -82.904283 where: bonds (distance) C4'-P energy: -17.197 bonds (distance) P-C4' energy: -18.582 flat angles C4'-P-C4' energy: -15.095 flat angles P-C4'-P energy: -11.825 tors. eta vs tors. theta energy: -20.205 Dist. restrs. and SS energy: 0.031 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 177 Temperature: 0.950000 Total energy: -244.660390 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -244.660390 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -244.950924 (E_RNA) where: Base-Base interactions energy: -169.810 where: short stacking energy: -81.138 Base-Backbone interact. energy: -0.000 local terms energy: -75.140504 where: bonds (distance) C4'-P energy: -14.134 bonds (distance) P-C4' energy: -16.212 flat angles C4'-P-C4' energy: -15.190 flat angles P-C4'-P energy: -6.368 tors. eta vs tors. theta energy: -23.237 Dist. restrs. and SS energy: 0.291 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 177 Temperature: 1.000000 Total energy: -229.999699 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -229.999699 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -230.007258 (E_RNA) where: Base-Base interactions energy: -151.004 where: short stacking energy: -67.197 Base-Backbone interact. energy: -0.499 local terms energy: -78.503595 where: bonds (distance) C4'-P energy: -13.869 bonds (distance) P-C4' energy: -17.512 flat angles C4'-P-C4' energy: -17.115 flat angles P-C4'-P energy: -12.631 tors. eta vs tors. theta energy: -17.377 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: 1 ===================================== Write number: 177 Temperature: 1.050000 Total energy: -221.612384 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -221.612384 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -221.695966 (E_RNA) where: Base-Base interactions energy: -147.682 where: short stacking energy: -62.360 Base-Backbone interact. energy: -0.616 local terms energy: -73.397657 where: bonds (distance) C4'-P energy: -10.864 bonds (distance) P-C4' energy: -17.114 flat angles C4'-P-C4' energy: -16.706 flat angles P-C4'-P energy: -8.413 tors. eta vs tors. theta energy: -20.300 Dist. restrs. and SS energy: 0.084 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 177 Temperature: 1.100000 Total energy: -207.944443 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -207.944443 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -208.036454 (E_RNA) where: Base-Base interactions energy: -143.848 where: short stacking energy: -66.355 Base-Backbone interact. energy: -0.502 local terms energy: -63.686234 where: bonds (distance) C4'-P energy: -7.180 bonds (distance) P-C4' energy: -13.954 flat angles C4'-P-C4' energy: -17.847 flat angles P-C4'-P energy: -9.931 tors. eta vs tors. theta energy: -14.774 Dist. restrs. and SS energy: 0.092 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 177 Temperature: 1.150000 Total energy: -214.096857 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -214.096857 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -214.290481 (E_RNA) where: Base-Base interactions energy: -143.618 where: short stacking energy: -58.545 Base-Backbone interact. energy: -0.005 local terms energy: -70.667791 where: bonds (distance) C4'-P energy: -16.088 bonds (distance) P-C4' energy: -12.426 flat angles C4'-P-C4' energy: -10.904 flat angles P-C4'-P energy: -12.735 tors. eta vs tors. theta energy: -18.515 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: 7, replica: 2 ===================================== Write number: 177 Temperature: 1.200000 Total energy: -187.978186 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -187.978186 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -188.035469 (E_RNA) where: Base-Base interactions energy: -126.663 where: short stacking energy: -59.862 Base-Backbone interact. energy: -0.057 local terms energy: -61.315695 where: bonds (distance) C4'-P energy: -15.206 bonds (distance) P-C4' energy: -11.852 flat angles C4'-P-C4' energy: -15.734 flat angles P-C4'-P energy: -9.984 tors. eta vs tors. theta energy: -8.540 Dist. restrs. and SS energy: 0.057 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 177 Temperature: 1.250000 Total energy: -177.954977 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -177.954977 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -177.973489 (E_RNA) where: Base-Base interactions energy: -116.845 where: short stacking energy: -50.824 Base-Backbone interact. energy: -1.073 local terms energy: -60.055354 where: bonds (distance) C4'-P energy: -15.481 bonds (distance) P-C4' energy: -16.425 flat angles C4'-P-C4' energy: -11.360 flat angles P-C4'-P energy: -7.703 tors. eta vs tors. theta energy: -9.087 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: 9, replica: 8 ===================================== Write number: 177 Temperature: 1.300000 Total energy: -189.302766 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -189.302766 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -189.314270 (E_RNA) where: Base-Base interactions energy: -124.116 where: short stacking energy: -51.948 Base-Backbone interact. energy: -0.375 local terms energy: -64.822726 where: bonds (distance) C4'-P energy: -14.345 bonds (distance) P-C4' energy: -8.807 flat angles C4'-P-C4' energy: -16.954 flat angles P-C4'-P energy: -6.262 tors. eta vs tors. theta energy: -18.455 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: 10, replica: 3 ===================================== Write number: 177 Temperature: 1.350000 Total energy: -161.668171 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -161.668171 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -161.727896 (E_RNA) where: Base-Base interactions energy: -107.924 where: short stacking energy: -49.824 Base-Backbone interact. energy: 2.143 local terms energy: -55.947348 where: bonds (distance) C4'-P energy: -13.918 bonds (distance) P-C4' energy: -11.395 flat angles C4'-P-C4' energy: -12.753 flat angles P-C4'-P energy: -6.714 tors. eta vs tors. theta energy: -11.168 Dist. restrs. and SS energy: 0.060 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 178 Temperature: 0.900000 Total energy: -244.273798 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -244.273798 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -244.869102 (E_RNA) where: Base-Base interactions energy: -158.905 where: short stacking energy: -75.938 Base-Backbone interact. energy: -0.391 local terms energy: -85.572620 where: bonds (distance) C4'-P energy: -14.454 bonds (distance) P-C4' energy: -17.866 flat angles C4'-P-C4' energy: -16.938 flat angles P-C4'-P energy: -10.994 tors. eta vs tors. theta energy: -25.322 Dist. restrs. and SS energy: 0.595 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 178 Temperature: 0.950000 Total energy: -234.234747 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -234.234747 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -234.234747 (E_RNA) where: Base-Base interactions energy: -163.423 where: short stacking energy: -71.495 Base-Backbone interact. energy: -0.004 local terms energy: -70.807572 where: bonds (distance) C4'-P energy: -9.709 bonds (distance) P-C4' energy: -14.718 flat angles C4'-P-C4' energy: -16.560 flat angles P-C4'-P energy: -9.883 tors. eta vs tors. theta energy: -19.936 Dist. restrs. and SS energy: 0.000 (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: 178 Temperature: 1.000000 Total energy: -230.124075 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -230.124075 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -230.137403 (E_RNA) where: Base-Base interactions energy: -153.052 where: short stacking energy: -64.530 Base-Backbone interact. energy: -0.002 local terms energy: -77.083476 where: bonds (distance) C4'-P energy: -16.921 bonds (distance) P-C4' energy: -16.663 flat angles C4'-P-C4' energy: -15.271 flat angles P-C4'-P energy: -10.108 tors. eta vs tors. theta energy: -18.121 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: 4, replica: 7 ===================================== Write number: 178 Temperature: 1.050000 Total energy: -217.687857 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -217.687857 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -217.913205 (E_RNA) where: Base-Base interactions energy: -140.900 where: short stacking energy: -60.480 Base-Backbone interact. energy: -0.067 local terms energy: -76.945901 where: bonds (distance) C4'-P energy: -12.801 bonds (distance) P-C4' energy: -16.578 flat angles C4'-P-C4' energy: -16.922 flat angles P-C4'-P energy: -10.106 tors. eta vs tors. theta energy: -20.538 Dist. restrs. and SS energy: 0.225 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 178 Temperature: 1.100000 Total energy: -218.832632 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -218.832632 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -219.072642 (E_RNA) where: Base-Base interactions energy: -143.765 where: short stacking energy: -57.769 Base-Backbone interact. energy: -0.015 local terms energy: -75.292498 where: bonds (distance) C4'-P energy: -10.885 bonds (distance) P-C4' energy: -18.104 flat angles C4'-P-C4' energy: -16.280 flat angles P-C4'-P energy: -11.243 tors. eta vs tors. theta energy: -18.780 Dist. restrs. and SS energy: 0.240 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 178 Temperature: 1.150000 Total energy: -202.611109 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -202.611109 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -202.852722 (E_RNA) where: Base-Base interactions energy: -135.777 where: short stacking energy: -57.237 Base-Backbone interact. energy: -0.004 local terms energy: -67.072558 where: bonds (distance) C4'-P energy: -9.999 bonds (distance) P-C4' energy: -14.436 flat angles C4'-P-C4' energy: -18.667 flat angles P-C4'-P energy: -10.551 tors. eta vs tors. theta energy: -13.419 Dist. restrs. and SS energy: 0.242 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 178 Temperature: 1.200000 Total energy: -181.699546 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -181.699546 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -181.907747 (E_RNA) where: Base-Base interactions energy: -111.805 where: short stacking energy: -52.835 Base-Backbone interact. energy: -0.892 local terms energy: -69.211289 where: bonds (distance) C4'-P energy: -13.317 bonds (distance) P-C4' energy: -17.332 flat angles C4'-P-C4' energy: -17.216 flat angles P-C4'-P energy: -10.914 tors. eta vs tors. theta energy: -10.431 Dist. restrs. and SS energy: 0.208 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 178 Temperature: 1.250000 Total energy: -180.927561 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -180.927561 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -181.006162 (E_RNA) where: Base-Base interactions energy: -121.353 where: short stacking energy: -60.421 Base-Backbone interact. energy: -0.788 local terms energy: -58.864994 where: bonds (distance) C4'-P energy: -14.241 bonds (distance) P-C4' energy: -12.484 flat angles C4'-P-C4' energy: -12.909 flat angles P-C4'-P energy: -5.992 tors. eta vs tors. theta energy: -13.238 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: 178 Temperature: 1.300000 Total energy: -182.467295 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -182.467295 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -182.932949 (E_RNA) where: Base-Base interactions energy: -120.142 where: short stacking energy: -48.567 Base-Backbone interact. energy: -1.082 local terms energy: -61.708737 where: bonds (distance) C4'-P energy: -11.527 bonds (distance) P-C4' energy: -15.429 flat angles C4'-P-C4' energy: -13.566 flat angles P-C4'-P energy: -9.380 tors. eta vs tors. theta energy: -11.806 Dist. restrs. and SS energy: 0.466 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 178 Temperature: 1.350000 Total energy: -153.425817 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -153.425817 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -153.461815 (E_RNA) where: Base-Base interactions energy: -94.634 where: short stacking energy: -40.247 Base-Backbone interact. energy: -0.115 local terms energy: -58.713208 where: bonds (distance) C4'-P energy: -14.056 bonds (distance) P-C4' energy: -7.914 flat angles C4'-P-C4' energy: -14.381 flat angles P-C4'-P energy: -7.842 tors. eta vs tors. theta energy: -14.521 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: 1, replica: 6 ===================================== Write number: 179 Temperature: 0.900000 Total energy: -241.917877 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -241.917877 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -242.118639 (E_RNA) where: Base-Base interactions energy: -160.636 where: short stacking energy: -68.509 Base-Backbone interact. energy: -0.179 local terms energy: -81.303016 where: bonds (distance) C4'-P energy: -15.935 bonds (distance) P-C4' energy: -14.781 flat angles C4'-P-C4' energy: -18.075 flat angles P-C4'-P energy: -13.667 tors. eta vs tors. theta energy: -18.846 Dist. restrs. and SS energy: 0.201 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 179 Temperature: 0.950000 Total energy: -244.878489 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -244.878489 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -245.030896 (E_RNA) where: Base-Base interactions energy: -166.280 where: short stacking energy: -71.834 Base-Backbone interact. energy: -0.005 local terms energy: -78.746084 where: bonds (distance) C4'-P energy: -15.866 bonds (distance) P-C4' energy: -13.363 flat angles C4'-P-C4' energy: -13.303 flat angles P-C4'-P energy: -12.226 tors. eta vs tors. theta energy: -23.988 Dist. restrs. and SS energy: 0.152 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 179 Temperature: 1.000000 Total energy: -223.528162 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -223.528162 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -223.796258 (E_RNA) where: Base-Base interactions energy: -148.494 where: short stacking energy: -63.571 Base-Backbone interact. energy: -0.072 local terms energy: -75.230433 where: bonds (distance) C4'-P energy: -13.907 bonds (distance) P-C4' energy: -15.452 flat angles C4'-P-C4' energy: -16.705 flat angles P-C4'-P energy: -9.645 tors. eta vs tors. theta energy: -19.522 Dist. restrs. and SS energy: 0.268 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 179 Temperature: 1.050000 Total energy: -228.991588 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -228.991588 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -229.066692 (E_RNA) where: Base-Base interactions energy: -152.504 where: short stacking energy: -75.243 Base-Backbone interact. energy: -3.191 local terms energy: -73.371585 where: bonds (distance) C4'-P energy: -10.862 bonds (distance) P-C4' energy: -14.472 flat angles C4'-P-C4' energy: -15.569 flat angles P-C4'-P energy: -10.411 tors. eta vs tors. theta energy: -22.057 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: 7 ===================================== Write number: 179 Temperature: 1.100000 Total energy: -224.286107 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -224.286107 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -225.174587 (E_RNA) where: Base-Base interactions energy: -148.001 where: short stacking energy: -62.729 Base-Backbone interact. energy: -0.075 local terms energy: -77.099014 where: bonds (distance) C4'-P energy: -18.592 bonds (distance) P-C4' energy: -17.435 flat angles C4'-P-C4' energy: -12.288 flat angles P-C4'-P energy: -9.922 tors. eta vs tors. theta energy: -18.862 Dist. restrs. and SS energy: 0.888 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 179 Temperature: 1.150000 Total energy: -202.714252 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -202.714252 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -202.915023 (E_RNA) where: Base-Base interactions energy: -134.466 where: short stacking energy: -63.142 Base-Backbone interact. energy: -0.013 local terms energy: -68.435921 where: bonds (distance) C4'-P energy: -12.458 bonds (distance) P-C4' energy: -12.865 flat angles C4'-P-C4' energy: -16.687 flat angles P-C4'-P energy: -9.075 tors. eta vs tors. theta energy: -17.351 Dist. restrs. and SS energy: 0.201 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 179 Temperature: 1.200000 Total energy: -186.739047 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -186.739047 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -186.811193 (E_RNA) where: Base-Base interactions energy: -118.581 where: short stacking energy: -57.367 Base-Backbone interact. energy: -1.080 local terms energy: -67.150241 where: bonds (distance) C4'-P energy: -14.420 bonds (distance) P-C4' energy: -14.430 flat angles C4'-P-C4' energy: -15.988 flat angles P-C4'-P energy: -9.431 tors. eta vs tors. theta energy: -12.882 Dist. restrs. and SS energy: 0.072 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 179 Temperature: 1.250000 Total energy: -186.068578 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -186.068578 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -186.131114 (E_RNA) where: Base-Base interactions energy: -121.938 where: short stacking energy: -62.107 Base-Backbone interact. energy: 0.165 local terms energy: -64.358284 where: bonds (distance) C4'-P energy: -13.621 bonds (distance) P-C4' energy: -11.002 flat angles C4'-P-C4' energy: -15.070 flat angles P-C4'-P energy: -11.402 tors. eta vs tors. theta energy: -13.264 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: 9, replica: 2 ===================================== Write number: 179 Temperature: 1.300000 Total energy: -171.680034 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -171.680034 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -171.681719 (E_RNA) where: Base-Base interactions energy: -113.511 where: short stacking energy: -38.856 Base-Backbone interact. energy: -0.234 local terms energy: -57.937209 where: bonds (distance) C4'-P energy: -13.192 bonds (distance) P-C4' energy: -13.663 flat angles C4'-P-C4' energy: -14.686 flat angles P-C4'-P energy: -10.616 tors. eta vs tors. theta energy: -5.780 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: 3 ===================================== Write number: 179 Temperature: 1.350000 Total energy: -156.892263 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -156.892263 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -157.193810 (E_RNA) where: Base-Base interactions energy: -90.572 where: short stacking energy: -44.471 Base-Backbone interact. energy: -0.806 local terms energy: -65.815794 where: bonds (distance) C4'-P energy: -17.297 bonds (distance) P-C4' energy: -17.837 flat angles C4'-P-C4' energy: -8.190 flat angles P-C4'-P energy: -10.764 tors. eta vs tors. theta energy: -11.728 Dist. restrs. and SS energy: 0.302 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 180 Temperature: 0.900000 Total energy: -244.374694 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -244.374694 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -244.799830 (E_RNA) where: Base-Base interactions energy: -162.935 where: short stacking energy: -74.723 Base-Backbone interact. energy: -0.515 local terms energy: -81.349991 where: bonds (distance) C4'-P energy: -15.600 bonds (distance) P-C4' energy: -16.844 flat angles C4'-P-C4' energy: -16.845 flat angles P-C4'-P energy: -12.583 tors. eta vs tors. theta energy: -19.478 Dist. restrs. and SS energy: 0.425 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 180 Temperature: 0.950000 Total energy: -245.511796 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -245.511796 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -245.591186 (E_RNA) where: Base-Base interactions energy: -162.992 where: short stacking energy: -68.394 Base-Backbone interact. energy: -1.254 local terms energy: -81.344989 where: bonds (distance) C4'-P energy: -15.492 bonds (distance) P-C4' energy: -14.228 flat angles C4'-P-C4' energy: -16.758 flat angles P-C4'-P energy: -12.920 tors. eta vs tors. theta energy: -21.946 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: 3, replica: 10 ===================================== Write number: 180 Temperature: 1.000000 Total energy: -230.132218 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -230.132218 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -230.595237 (E_RNA) where: Base-Base interactions energy: -153.222 where: short stacking energy: -69.967 Base-Backbone interact. energy: -0.360 local terms energy: -77.012654 where: bonds (distance) C4'-P energy: -13.779 bonds (distance) P-C4' energy: -14.994 flat angles C4'-P-C4' energy: -17.581 flat angles P-C4'-P energy: -10.574 tors. eta vs tors. theta energy: -20.085 Dist. restrs. and SS energy: 0.463 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 180 Temperature: 1.050000 Total energy: -221.720361 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -221.720361 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -222.107139 (E_RNA) where: Base-Base interactions energy: -150.336 where: short stacking energy: -66.048 Base-Backbone interact. energy: -0.318 local terms energy: -71.452923 where: bonds (distance) C4'-P energy: -14.615 bonds (distance) P-C4' energy: -11.476 flat angles C4'-P-C4' energy: -14.825 flat angles P-C4'-P energy: -11.158 tors. eta vs tors. theta energy: -19.379 Dist. restrs. and SS energy: 0.387 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 180 Temperature: 1.100000 Total energy: -210.386482 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -210.386482 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -210.464159 (E_RNA) where: Base-Base interactions energy: -141.412 where: short stacking energy: -58.267 Base-Backbone interact. energy: -4.787 local terms energy: -64.265892 where: bonds (distance) C4'-P energy: -14.380 bonds (distance) P-C4' energy: -9.037 flat angles C4'-P-C4' energy: -15.809 flat angles P-C4'-P energy: -11.618 tors. eta vs tors. theta energy: -13.423 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: 6, replica: 9 ===================================== Write number: 180 Temperature: 1.150000 Total energy: -178.242223 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -178.242223 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -178.252871 (E_RNA) where: Base-Base interactions energy: -113.090 where: short stacking energy: -46.769 Base-Backbone interact. energy: 0.559 local terms energy: -65.722781 where: bonds (distance) C4'-P energy: -15.510 bonds (distance) P-C4' energy: -17.710 flat angles C4'-P-C4' energy: -16.492 flat angles P-C4'-P energy: -8.998 tors. eta vs tors. theta energy: -7.014 Dist. restrs. and SS energy: 0.011 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 180 Temperature: 1.200000 Total energy: -195.847686 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -195.847686 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -195.957765 (E_RNA) where: Base-Base interactions energy: -122.594 where: short stacking energy: -61.384 Base-Backbone interact. energy: -0.699 local terms energy: -72.665396 where: bonds (distance) C4'-P energy: -14.777 bonds (distance) P-C4' energy: -15.755 flat angles C4'-P-C4' energy: -16.207 flat angles P-C4'-P energy: -8.885 tors. eta vs tors. theta energy: -17.041 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: 4 ===================================== Write number: 180 Temperature: 1.250000 Total energy: -157.879403 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -157.879403 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -157.879403 (E_RNA) where: Base-Base interactions energy: -100.033 where: short stacking energy: -38.481 Base-Backbone interact. energy: -0.156 local terms energy: -57.690482 where: bonds (distance) C4'-P energy: -11.648 bonds (distance) P-C4' energy: -16.015 flat angles C4'-P-C4' energy: -12.749 flat angles P-C4'-P energy: -11.194 tors. eta vs tors. theta energy: -6.085 Dist. restrs. and SS energy: 0.000 (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: 180 Temperature: 1.300000 Total energy: -188.492202 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -188.492202 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -188.621579 (E_RNA) where: Base-Base interactions energy: -115.602 where: short stacking energy: -55.090 Base-Backbone interact. energy: -0.254 local terms energy: -72.765346 where: bonds (distance) C4'-P energy: -13.792 bonds (distance) P-C4' energy: -15.207 flat angles C4'-P-C4' energy: -11.664 flat angles P-C4'-P energy: -14.792 tors. eta vs tors. theta energy: -17.311 Dist. restrs. and SS energy: 0.129 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 180 Temperature: 1.350000 Total energy: -156.883159 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -156.883159 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -157.069131 (E_RNA) where: Base-Base interactions energy: -94.147 where: short stacking energy: -46.142 Base-Backbone interact. energy: -0.117 local terms energy: -62.805078 where: bonds (distance) C4'-P energy: -13.033 bonds (distance) P-C4' energy: -15.309 flat angles C4'-P-C4' energy: -14.919 flat angles P-C4'-P energy: -7.049 tors. eta vs tors. theta energy: -12.494 Dist. restrs. and SS energy: 0.186 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 181 Temperature: 0.900000 Total energy: -241.320595 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -241.320595 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -241.623221 (E_RNA) where: Base-Base interactions energy: -159.538 where: short stacking energy: -69.567 Base-Backbone interact. energy: -0.409 local terms energy: -81.675921 where: bonds (distance) C4'-P energy: -16.424 bonds (distance) P-C4' energy: -16.071 flat angles C4'-P-C4' energy: -16.191 flat angles P-C4'-P energy: -13.396 tors. eta vs tors. theta energy: -19.595 Dist. restrs. and SS energy: 0.303 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 181 Temperature: 0.950000 Total energy: -243.701907 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -243.701907 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -243.875206 (E_RNA) where: Base-Base interactions energy: -162.723 where: short stacking energy: -72.563 Base-Backbone interact. energy: -0.672 local terms energy: -80.480038 where: bonds (distance) C4'-P energy: -16.664 bonds (distance) P-C4' energy: -16.826 flat angles C4'-P-C4' energy: -15.658 flat angles P-C4'-P energy: -14.509 tors. eta vs tors. theta energy: -16.822 Dist. restrs. and SS energy: 0.173 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 181 Temperature: 1.000000 Total energy: -236.761287 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -236.761287 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -236.992113 (E_RNA) where: Base-Base interactions energy: -154.290 where: short stacking energy: -68.930 Base-Backbone interact. energy: -0.099 local terms energy: -82.602216 where: bonds (distance) C4'-P energy: -15.364 bonds (distance) P-C4' energy: -17.566 flat angles C4'-P-C4' energy: -14.679 flat angles P-C4'-P energy: -10.624 tors. eta vs tors. theta energy: -24.369 Dist. restrs. and SS energy: 0.231 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 181 Temperature: 1.050000 Total energy: -215.348950 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -215.348950 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -215.539826 (E_RNA) where: Base-Base interactions energy: -135.830 where: short stacking energy: -60.569 Base-Backbone interact. energy: -0.048 local terms energy: -79.661845 where: bonds (distance) C4'-P energy: -16.089 bonds (distance) P-C4' energy: -19.247 flat angles C4'-P-C4' energy: -14.705 flat angles P-C4'-P energy: -10.613 tors. eta vs tors. theta energy: -19.008 Dist. restrs. and SS energy: 0.191 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 181 Temperature: 1.100000 Total energy: -224.996897 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -224.996897 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -225.237816 (E_RNA) where: Base-Base interactions energy: -140.216 where: short stacking energy: -61.523 Base-Backbone interact. energy: -0.821 local terms energy: -84.200398 where: bonds (distance) C4'-P energy: -15.212 bonds (distance) P-C4' energy: -16.220 flat angles C4'-P-C4' energy: -18.085 flat angles P-C4'-P energy: -13.048 tors. eta vs tors. theta energy: -21.636 Dist. restrs. and SS energy: 0.241 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 181 Temperature: 1.150000 Total energy: -212.597846 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -212.597846 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -213.266446 (E_RNA) where: Base-Base interactions energy: -144.837 where: short stacking energy: -67.838 Base-Backbone interact. energy: -0.004 local terms energy: -68.424923 where: bonds (distance) C4'-P energy: -15.491 bonds (distance) P-C4' energy: -15.300 flat angles C4'-P-C4' energy: -11.181 flat angles P-C4'-P energy: -5.612 tors. eta vs tors. theta energy: -20.841 Dist. restrs. and SS energy: 0.669 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 181 Temperature: 1.200000 Total energy: -171.521733 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -171.521733 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -171.521733 (E_RNA) where: Base-Base interactions energy: -109.473 where: short stacking energy: -48.395 Base-Backbone interact. energy: 0.290 local terms energy: -62.338677 where: bonds (distance) C4'-P energy: -14.548 bonds (distance) P-C4' energy: -9.168 flat angles C4'-P-C4' energy: -18.278 flat angles P-C4'-P energy: -8.396 tors. eta vs tors. theta energy: -11.948 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: 8, replica: 3 ===================================== Write number: 181 Temperature: 1.250000 Total energy: -185.441836 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -185.441836 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -185.466281 (E_RNA) where: Base-Base interactions energy: -120.327 where: short stacking energy: -53.455 Base-Backbone interact. energy: 0.769 local terms energy: -65.908078 where: bonds (distance) C4'-P energy: -11.195 bonds (distance) P-C4' energy: -15.731 flat angles C4'-P-C4' energy: -15.244 flat angles P-C4'-P energy: -7.714 tors. eta vs tors. theta energy: -16.024 Dist. restrs. and SS energy: 0.024 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 181 Temperature: 1.300000 Total energy: -156.887932 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -156.887932 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -157.302596 (E_RNA) where: Base-Base interactions energy: -94.057 where: short stacking energy: -33.586 Base-Backbone interact. energy: -0.647 local terms energy: -62.598113 where: bonds (distance) C4'-P energy: -13.318 bonds (distance) P-C4' energy: -19.274 flat angles C4'-P-C4' energy: -13.288 flat angles P-C4'-P energy: -10.940 tors. eta vs tors. theta energy: -5.777 Dist. restrs. and SS energy: 0.415 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 181 Temperature: 1.350000 Total energy: -149.348401 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -149.348401 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -149.407105 (E_RNA) where: Base-Base interactions energy: -90.248 where: short stacking energy: -44.130 Base-Backbone interact. energy: -0.321 local terms energy: -58.838345 where: bonds (distance) C4'-P energy: -10.922 bonds (distance) P-C4' energy: -14.665 flat angles C4'-P-C4' energy: -13.780 flat angles P-C4'-P energy: -10.522 tors. eta vs tors. theta energy: -8.950 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: 1, replica: 10 ===================================== Write number: 182 Temperature: 0.900000 Total energy: -248.021766 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -248.021766 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -248.174520 (E_RNA) where: Base-Base interactions energy: -164.100 where: short stacking energy: -74.071 Base-Backbone interact. energy: -0.223 local terms energy: -83.852091 where: bonds (distance) C4'-P energy: -14.923 bonds (distance) P-C4' energy: -12.901 flat angles C4'-P-C4' energy: -16.990 flat angles P-C4'-P energy: -13.838 tors. eta vs tors. theta energy: -25.199 Dist. restrs. and SS energy: 0.153 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 182 Temperature: 0.950000 Total energy: -240.939060 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -240.939060 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -241.056533 (E_RNA) where: Base-Base interactions energy: -169.307 where: short stacking energy: -72.116 Base-Backbone interact. energy: -0.376 local terms energy: -71.373312 where: bonds (distance) C4'-P energy: -12.202 bonds (distance) P-C4' energy: -14.297 flat angles C4'-P-C4' energy: -14.622 flat angles P-C4'-P energy: -10.871 tors. eta vs tors. theta energy: -19.382 Dist. restrs. and SS energy: 0.117 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 182 Temperature: 1.000000 Total energy: -234.429125 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -234.429125 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -234.479615 (E_RNA) where: Base-Base interactions energy: -156.577 where: short stacking energy: -69.960 Base-Backbone interact. energy: -0.087 local terms energy: -77.815671 where: bonds (distance) C4'-P energy: -11.337 bonds (distance) P-C4' energy: -14.923 flat angles C4'-P-C4' energy: -17.877 flat angles P-C4'-P energy: -12.973 tors. eta vs tors. theta energy: -20.705 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: 1 ===================================== Write number: 182 Temperature: 1.050000 Total energy: -209.827321 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -209.827321 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -209.917209 (E_RNA) where: Base-Base interactions energy: -135.107 where: short stacking energy: -59.650 Base-Backbone interact. energy: -0.006 local terms energy: -74.804416 where: bonds (distance) C4'-P energy: -14.457 bonds (distance) P-C4' energy: -18.444 flat angles C4'-P-C4' energy: -13.564 flat angles P-C4'-P energy: -12.457 tors. eta vs tors. theta energy: -15.882 Dist. restrs. and SS energy: 0.090 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 182 Temperature: 1.100000 Total energy: -222.392337 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -222.392337 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -222.703444 (E_RNA) where: Base-Base interactions energy: -146.209 where: short stacking energy: -74.860 Base-Backbone interact. energy: -0.067 local terms energy: -76.427267 where: bonds (distance) C4'-P energy: -16.639 bonds (distance) P-C4' energy: -12.317 flat angles C4'-P-C4' energy: -14.862 flat angles P-C4'-P energy: -10.015 tors. eta vs tors. theta energy: -22.594 Dist. restrs. and SS energy: 0.311 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 182 Temperature: 1.150000 Total energy: -208.604729 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -208.604729 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -209.025901 (E_RNA) where: Base-Base interactions energy: -138.445 where: short stacking energy: -59.502 Base-Backbone interact. energy: -0.057 local terms energy: -70.524280 where: bonds (distance) C4'-P energy: -13.291 bonds (distance) P-C4' energy: -15.390 flat angles C4'-P-C4' energy: -16.206 flat angles P-C4'-P energy: -8.937 tors. eta vs tors. theta energy: -16.700 Dist. restrs. and SS energy: 0.421 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 182 Temperature: 1.200000 Total energy: -163.670168 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -163.670168 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -163.684046 (E_RNA) where: Base-Base interactions energy: -95.103 where: short stacking energy: -43.415 Base-Backbone interact. energy: -1.492 local terms energy: -67.088724 where: bonds (distance) C4'-P energy: -11.208 bonds (distance) P-C4' energy: -15.356 flat angles C4'-P-C4' energy: -18.256 flat angles P-C4'-P energy: -13.505 tors. eta vs tors. theta energy: -8.764 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: 9 ===================================== Write number: 182 Temperature: 1.250000 Total energy: -160.379673 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -160.379673 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -160.810676 (E_RNA) where: Base-Base interactions energy: -100.852 where: short stacking energy: -48.521 Base-Backbone interact. energy: -0.113 local terms energy: -59.845767 where: bonds (distance) C4'-P energy: -14.429 bonds (distance) P-C4' energy: -17.355 flat angles C4'-P-C4' energy: -10.558 flat angles P-C4'-P energy: -5.953 tors. eta vs tors. theta energy: -11.551 Dist. restrs. and SS energy: 0.431 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 182 Temperature: 1.300000 Total energy: -163.520156 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -163.520156 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -163.651374 (E_RNA) where: Base-Base interactions energy: -99.547 where: short stacking energy: -51.585 Base-Backbone interact. energy: 0.793 local terms energy: -64.896987 where: bonds (distance) C4'-P energy: -14.842 bonds (distance) P-C4' energy: -15.665 flat angles C4'-P-C4' energy: -11.196 flat angles P-C4'-P energy: -10.635 tors. eta vs tors. theta energy: -12.558 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: 10, replica: 4 ===================================== Write number: 182 Temperature: 1.350000 Total energy: -161.819774 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -161.819774 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -161.843433 (E_RNA) where: Base-Base interactions energy: -96.314 where: short stacking energy: -46.538 Base-Backbone interact. energy: 0.203 local terms energy: -65.732314 where: bonds (distance) C4'-P energy: -14.275 bonds (distance) P-C4' energy: -17.953 flat angles C4'-P-C4' energy: -12.844 flat angles P-C4'-P energy: -10.431 tors. eta vs tors. theta energy: -10.228 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: 10 ===================================== Write number: 183 Temperature: 0.900000 Total energy: -253.945321 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -253.945321 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -254.556024 (E_RNA) where: Base-Base interactions energy: -164.560 where: short stacking energy: -81.820 Base-Backbone interact. energy: -0.445 local terms energy: -89.551434 where: bonds (distance) C4'-P energy: -16.967 bonds (distance) P-C4' energy: -14.595 flat angles C4'-P-C4' energy: -17.309 flat angles P-C4'-P energy: -14.451 tors. eta vs tors. theta energy: -26.229 Dist. restrs. and SS energy: 0.611 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 183 Temperature: 0.950000 Total energy: -217.630995 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -217.630995 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -217.647697 (E_RNA) where: Base-Base interactions energy: -136.963 where: short stacking energy: -62.510 Base-Backbone interact. energy: -0.227 local terms energy: -80.457714 where: bonds (distance) C4'-P energy: -17.272 bonds (distance) P-C4' energy: -18.650 flat angles C4'-P-C4' energy: -16.712 flat angles P-C4'-P energy: -10.853 tors. eta vs tors. theta energy: -16.971 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: 3, replica: 7 ===================================== Write number: 183 Temperature: 1.000000 Total energy: -220.473089 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -220.473089 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -220.542793 (E_RNA) where: Base-Base interactions energy: -143.820 where: short stacking energy: -70.770 Base-Backbone interact. energy: -0.654 local terms energy: -76.067945 where: bonds (distance) C4'-P energy: -16.328 bonds (distance) P-C4' energy: -15.726 flat angles C4'-P-C4' energy: -13.676 flat angles P-C4'-P energy: -9.291 tors. eta vs tors. theta energy: -21.046 Dist. restrs. and SS energy: 0.070 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 183 Temperature: 1.050000 Total energy: -223.753216 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -223.753216 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -223.970379 (E_RNA) where: Base-Base interactions energy: -148.353 where: short stacking energy: -57.456 Base-Backbone interact. energy: -1.899 local terms energy: -73.718481 where: bonds (distance) C4'-P energy: -15.033 bonds (distance) P-C4' energy: -17.417 flat angles C4'-P-C4' energy: -15.827 flat angles P-C4'-P energy: -11.414 tors. eta vs tors. theta energy: -14.027 Dist. restrs. and SS energy: 0.217 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 183 Temperature: 1.100000 Total energy: -218.085028 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -218.085028 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -218.222255 (E_RNA) where: Base-Base interactions energy: -143.276 where: short stacking energy: -71.228 Base-Backbone interact. energy: -0.231 local terms energy: -74.715573 where: bonds (distance) C4'-P energy: -14.615 bonds (distance) P-C4' energy: -14.185 flat angles C4'-P-C4' energy: -17.429 flat angles P-C4'-P energy: -9.090 tors. eta vs tors. theta energy: -19.396 Dist. restrs. and SS energy: 0.137 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 183 Temperature: 1.150000 Total energy: -177.784426 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -177.784426 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -178.207519 (E_RNA) where: Base-Base interactions energy: -114.408 where: short stacking energy: -53.490 Base-Backbone interact. energy: -0.058 local terms energy: -63.741826 where: bonds (distance) C4'-P energy: -13.902 bonds (distance) P-C4' energy: -16.132 flat angles C4'-P-C4' energy: -16.421 flat angles P-C4'-P energy: -5.000 tors. eta vs tors. theta energy: -12.287 Dist. restrs. and SS energy: 0.423 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 183 Temperature: 1.200000 Total energy: -190.805674 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -190.805674 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -190.921495 (E_RNA) where: Base-Base interactions energy: -121.408 where: short stacking energy: -58.734 Base-Backbone interact. energy: -0.106 local terms energy: -69.407053 where: bonds (distance) C4'-P energy: -13.886 bonds (distance) P-C4' energy: -16.297 flat angles C4'-P-C4' energy: -15.278 flat angles P-C4'-P energy: -12.177 tors. eta vs tors. theta energy: -11.769 Dist. restrs. and SS energy: 0.116 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 183 Temperature: 1.250000 Total energy: -164.914623 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -164.914623 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -165.102655 (E_RNA) where: Base-Base interactions energy: -102.743 where: short stacking energy: -48.286 Base-Backbone interact. energy: -0.117 local terms energy: -62.242492 where: bonds (distance) C4'-P energy: -18.564 bonds (distance) P-C4' energy: -10.446 flat angles C4'-P-C4' energy: -13.656 flat angles P-C4'-P energy: -10.385 tors. eta vs tors. theta energy: -9.192 Dist. restrs. and SS energy: 0.188 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 183 Temperature: 1.300000 Total energy: -171.511411 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -171.511411 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -171.603420 (E_RNA) where: Base-Base interactions energy: -112.118 where: short stacking energy: -48.783 Base-Backbone interact. energy: -0.240 local terms energy: -59.246009 where: bonds (distance) C4'-P energy: -13.629 bonds (distance) P-C4' energy: -14.067 flat angles C4'-P-C4' energy: -12.467 flat angles P-C4'-P energy: -5.253 tors. eta vs tors. theta energy: -13.829 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: 10, replica: 4 ===================================== Write number: 183 Temperature: 1.350000 Total energy: -149.748827 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -149.748827 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -149.772668 (E_RNA) where: Base-Base interactions energy: -85.555 where: short stacking energy: -36.354 Base-Backbone interact. energy: -0.293 local terms energy: -63.924320 where: bonds (distance) C4'-P energy: -14.375 bonds (distance) P-C4' energy: -17.283 flat angles C4'-P-C4' energy: -16.090 flat angles P-C4'-P energy: -9.500 tors. eta vs tors. theta energy: -6.676 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: 10 ===================================== Write number: 184 Temperature: 0.900000 Total energy: -248.054989 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -248.054989 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -248.288406 (E_RNA) where: Base-Base interactions energy: -163.312 where: short stacking energy: -78.008 Base-Backbone interact. energy: 0.023 local terms energy: -84.999628 where: bonds (distance) C4'-P energy: -14.917 bonds (distance) P-C4' energy: -14.098 flat angles C4'-P-C4' energy: -19.278 flat angles P-C4'-P energy: -12.171 tors. eta vs tors. theta energy: -24.536 Dist. restrs. and SS energy: 0.233 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 184 Temperature: 0.950000 Total energy: -233.107232 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -233.107232 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -233.542452 (E_RNA) where: Base-Base interactions energy: -157.614 where: short stacking energy: -60.838 Base-Backbone interact. energy: -0.024 local terms energy: -75.905320 where: bonds (distance) C4'-P energy: -14.508 bonds (distance) P-C4' energy: -14.761 flat angles C4'-P-C4' energy: -14.660 flat angles P-C4'-P energy: -12.384 tors. eta vs tors. theta energy: -19.593 Dist. restrs. and SS energy: 0.435 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 184 Temperature: 1.000000 Total energy: -238.893179 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -238.893179 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -239.243749 (E_RNA) where: Base-Base interactions energy: -158.276 where: short stacking energy: -73.741 Base-Backbone interact. energy: -0.350 local terms energy: -80.617844 where: bonds (distance) C4'-P energy: -14.284 bonds (distance) P-C4' energy: -13.701 flat angles C4'-P-C4' energy: -17.468 flat angles P-C4'-P energy: -13.119 tors. eta vs tors. theta energy: -22.046 Dist. restrs. and SS energy: 0.351 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 184 Temperature: 1.050000 Total energy: -208.180174 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -208.180174 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -208.414731 (E_RNA) where: Base-Base interactions energy: -133.494 where: short stacking energy: -60.099 Base-Backbone interact. energy: -0.074 local terms energy: -74.846174 where: bonds (distance) C4'-P energy: -13.484 bonds (distance) P-C4' energy: -16.811 flat angles C4'-P-C4' energy: -14.934 flat angles P-C4'-P energy: -10.290 tors. eta vs tors. theta energy: -19.327 Dist. restrs. and SS energy: 0.235 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 184 Temperature: 1.100000 Total energy: -207.330447 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -207.330447 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -207.405232 (E_RNA) where: Base-Base interactions energy: -136.721 where: short stacking energy: -66.464 Base-Backbone interact. energy: -1.021 local terms energy: -69.663773 where: bonds (distance) C4'-P energy: -11.967 bonds (distance) P-C4' energy: -15.468 flat angles C4'-P-C4' energy: -17.271 flat angles P-C4'-P energy: -11.392 tors. eta vs tors. theta energy: -13.565 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: 6, replica: 3 ===================================== Write number: 184 Temperature: 1.150000 Total energy: -184.501777 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -184.501777 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -184.583862 (E_RNA) where: Base-Base interactions energy: -117.815 where: short stacking energy: -57.891 Base-Backbone interact. energy: -0.661 local terms energy: -66.108254 where: bonds (distance) C4'-P energy: -16.085 bonds (distance) P-C4' energy: -10.771 flat angles C4'-P-C4' energy: -16.509 flat angles P-C4'-P energy: -7.629 tors. eta vs tors. theta energy: -15.115 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: 7, replica: 8 ===================================== Write number: 184 Temperature: 1.200000 Total energy: -187.183199 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -187.183199 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -187.183199 (E_RNA) where: Base-Base interactions energy: -117.621 where: short stacking energy: -62.998 Base-Backbone interact. energy: 0.526 local terms energy: -70.088888 where: bonds (distance) C4'-P energy: -13.113 bonds (distance) P-C4' energy: -13.029 flat angles C4'-P-C4' energy: -13.604 flat angles P-C4'-P energy: -11.470 tors. eta vs tors. theta energy: -18.872 Dist. restrs. and SS energy: 0.000 (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: 184 Temperature: 1.250000 Total energy: -171.293447 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -171.293447 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -171.585107 (E_RNA) where: Base-Base interactions energy: -111.285 where: short stacking energy: -51.854 Base-Backbone interact. energy: -1.207 local terms energy: -59.092565 where: bonds (distance) C4'-P energy: -11.833 bonds (distance) P-C4' energy: -9.266 flat angles C4'-P-C4' energy: -11.750 flat angles P-C4'-P energy: -12.297 tors. eta vs tors. theta energy: -13.945 Dist. restrs. and SS energy: 0.292 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 184 Temperature: 1.300000 Total energy: -152.493986 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -152.493986 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -152.570907 (E_RNA) where: Base-Base interactions energy: -98.070 where: short stacking energy: -52.513 Base-Backbone interact. energy: -0.277 local terms energy: -54.223854 where: bonds (distance) C4'-P energy: -13.182 bonds (distance) P-C4' energy: -11.105 flat angles C4'-P-C4' energy: -15.420 flat angles P-C4'-P energy: -7.841 tors. eta vs tors. theta energy: -6.676 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: 2 ===================================== Write number: 184 Temperature: 1.350000 Total energy: -189.871179 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -189.871179 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -190.028754 (E_RNA) where: Base-Base interactions energy: -114.600 where: short stacking energy: -56.050 Base-Backbone interact. energy: -0.043 local terms energy: -75.385129 where: bonds (distance) C4'-P energy: -13.911 bonds (distance) P-C4' energy: -16.658 flat angles C4'-P-C4' energy: -14.945 flat angles P-C4'-P energy: -12.076 tors. eta vs tors. theta energy: -17.795 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: 1, replica: 10 ===================================== Write number: 185 Temperature: 0.900000 Total energy: -234.623613 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -234.623613 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -234.900741 (E_RNA) where: Base-Base interactions energy: -156.744 where: short stacking energy: -65.609 Base-Backbone interact. energy: -0.061 local terms energy: -78.095801 where: bonds (distance) C4'-P energy: -16.026 bonds (distance) P-C4' energy: -14.832 flat angles C4'-P-C4' energy: -18.600 flat angles P-C4'-P energy: -9.304 tors. eta vs tors. theta energy: -19.334 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: 2, replica: 7 ===================================== Write number: 185 Temperature: 0.950000 Total energy: -236.706647 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -236.706647 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -236.802315 (E_RNA) where: Base-Base interactions energy: -158.763 where: short stacking energy: -74.809 Base-Backbone interact. energy: -0.468 local terms energy: -77.571551 where: bonds (distance) C4'-P energy: -13.149 bonds (distance) P-C4' energy: -12.246 flat angles C4'-P-C4' energy: -17.340 flat angles P-C4'-P energy: -12.022 tors. eta vs tors. theta energy: -22.814 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: 6 ===================================== Write number: 185 Temperature: 1.000000 Total energy: -236.240083 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -236.240083 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -236.626306 (E_RNA) where: Base-Base interactions energy: -160.901 where: short stacking energy: -65.177 Base-Backbone interact. energy: -0.545 local terms energy: -75.179943 where: bonds (distance) C4'-P energy: -12.920 bonds (distance) P-C4' energy: -13.393 flat angles C4'-P-C4' energy: -16.838 flat angles P-C4'-P energy: -11.445 tors. eta vs tors. theta energy: -20.583 Dist. restrs. and SS energy: 0.386 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 185 Temperature: 1.050000 Total energy: -224.351929 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -224.351929 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -224.404452 (E_RNA) where: Base-Base interactions energy: -152.387 where: short stacking energy: -68.623 Base-Backbone interact. energy: 0.118 local terms energy: -72.134835 where: bonds (distance) C4'-P energy: -14.611 bonds (distance) P-C4' energy: -13.173 flat angles C4'-P-C4' energy: -15.038 flat angles P-C4'-P energy: -10.204 tors. eta vs tors. theta energy: -19.110 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: 5 ===================================== Write number: 185 Temperature: 1.100000 Total energy: -203.082339 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -203.082339 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -203.095236 (E_RNA) where: Base-Base interactions energy: -131.655 where: short stacking energy: -66.515 Base-Backbone interact. energy: -0.001 local terms energy: -71.438717 where: bonds (distance) C4'-P energy: -12.775 bonds (distance) P-C4' energy: -14.942 flat angles C4'-P-C4' energy: -15.821 flat angles P-C4'-P energy: -7.716 tors. eta vs tors. theta energy: -20.184 Dist. restrs. and SS energy: 0.013 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 185 Temperature: 1.150000 Total energy: -203.845793 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -203.845793 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -203.978299 (E_RNA) where: Base-Base interactions energy: -131.774 where: short stacking energy: -69.854 Base-Backbone interact. energy: -0.020 local terms energy: -72.185098 where: bonds (distance) C4'-P energy: -13.444 bonds (distance) P-C4' energy: -11.948 flat angles C4'-P-C4' energy: -15.999 flat angles P-C4'-P energy: -10.395 tors. eta vs tors. theta energy: -20.399 Dist. restrs. and SS energy: 0.133 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 185 Temperature: 1.200000 Total energy: -193.764842 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -193.764842 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -193.764842 (E_RNA) where: Base-Base interactions energy: -129.171 where: short stacking energy: -57.842 Base-Backbone interact. energy: 0.073 local terms energy: -64.666879 where: bonds (distance) C4'-P energy: -14.638 bonds (distance) P-C4' energy: -12.430 flat angles C4'-P-C4' energy: -12.190 flat angles P-C4'-P energy: -10.100 tors. eta vs tors. theta energy: -15.309 Dist. restrs. and SS energy: 0.000 (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: 185 Temperature: 1.250000 Total energy: -164.126229 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -164.126229 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -164.296385 (E_RNA) where: Base-Base interactions energy: -93.042 where: short stacking energy: -44.243 Base-Backbone interact. energy: 1.250 local terms energy: -72.505021 where: bonds (distance) C4'-P energy: -15.381 bonds (distance) P-C4' energy: -19.076 flat angles C4'-P-C4' energy: -15.404 flat angles P-C4'-P energy: -11.702 tors. eta vs tors. theta energy: -10.943 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: 9, replica: 9 ===================================== Write number: 185 Temperature: 1.300000 Total energy: -160.073145 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -160.073145 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -160.356853 (E_RNA) where: Base-Base interactions energy: -91.933 where: short stacking energy: -43.408 Base-Backbone interact. energy: -0.086 local terms energy: -68.338448 where: bonds (distance) C4'-P energy: -15.857 bonds (distance) P-C4' energy: -17.949 flat angles C4'-P-C4' energy: -14.364 flat angles P-C4'-P energy: -10.422 tors. eta vs tors. theta energy: -9.746 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: 10, replica: 2 ===================================== Write number: 185 Temperature: 1.350000 Total energy: -153.065217 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -153.065217 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -153.065217 (E_RNA) where: Base-Base interactions energy: -93.843 where: short stacking energy: -48.175 Base-Backbone interact. energy: -0.306 local terms energy: -58.916440 where: bonds (distance) C4'-P energy: -13.991 bonds (distance) P-C4' energy: -12.582 flat angles C4'-P-C4' energy: -11.896 flat angles P-C4'-P energy: -9.014 tors. eta vs tors. theta energy: -11.433 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 186 Temperature: 0.900000 Total energy: -244.042193 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -244.042193 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -244.430409 (E_RNA) where: Base-Base interactions energy: -166.679 where: short stacking energy: -68.810 Base-Backbone interact. energy: -0.093 local terms energy: -77.657882 where: bonds (distance) C4'-P energy: -15.625 bonds (distance) P-C4' energy: -16.082 flat angles C4'-P-C4' energy: -17.639 flat angles P-C4'-P energy: -10.269 tors. eta vs tors. theta energy: -18.043 Dist. restrs. and SS energy: 0.388 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 186 Temperature: 0.950000 Total energy: -239.936891 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -239.936891 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -239.969497 (E_RNA) where: Base-Base interactions energy: -160.802 where: short stacking energy: -69.976 Base-Backbone interact. energy: -0.010 local terms energy: -79.157248 where: bonds (distance) C4'-P energy: -12.528 bonds (distance) P-C4' energy: -15.629 flat angles C4'-P-C4' energy: -18.122 flat angles P-C4'-P energy: -13.931 tors. eta vs tors. theta energy: -18.947 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: 1 ===================================== Write number: 186 Temperature: 1.000000 Total energy: -238.160480 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -238.160480 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -238.479337 (E_RNA) where: Base-Base interactions energy: -160.628 where: short stacking energy: -72.817 Base-Backbone interact. energy: 0.870 local terms energy: -78.721241 where: bonds (distance) C4'-P energy: -14.548 bonds (distance) P-C4' energy: -13.977 flat angles C4'-P-C4' energy: -16.200 flat angles P-C4'-P energy: -10.660 tors. eta vs tors. theta energy: -23.335 Dist. restrs. and SS energy: 0.319 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 186 Temperature: 1.050000 Total energy: -232.155826 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -232.155826 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -232.683011 (E_RNA) where: Base-Base interactions energy: -157.653 where: short stacking energy: -69.626 Base-Backbone interact. energy: -0.117 local terms energy: -74.913051 where: bonds (distance) C4'-P energy: -13.439 bonds (distance) P-C4' energy: -16.285 flat angles C4'-P-C4' energy: -17.642 flat angles P-C4'-P energy: -9.738 tors. eta vs tors. theta energy: -17.808 Dist. restrs. and SS energy: 0.527 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 186 Temperature: 1.100000 Total energy: -200.546888 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -200.546888 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -200.655023 (E_RNA) where: Base-Base interactions energy: -117.056 where: short stacking energy: -59.264 Base-Backbone interact. energy: -0.230 local terms energy: -83.368642 where: bonds (distance) C4'-P energy: -18.841 bonds (distance) P-C4' energy: -17.033 flat angles C4'-P-C4' energy: -15.358 flat angles P-C4'-P energy: -14.508 tors. eta vs tors. theta energy: -17.628 Dist. restrs. and SS energy: 0.108 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 186 Temperature: 1.150000 Total energy: -196.340814 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -196.340814 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -196.501799 (E_RNA) where: Base-Base interactions energy: -131.694 where: short stacking energy: -63.290 Base-Backbone interact. energy: -0.064 local terms energy: -64.743719 where: bonds (distance) C4'-P energy: -13.104 bonds (distance) P-C4' energy: -17.019 flat angles C4'-P-C4' energy: -17.140 flat angles P-C4'-P energy: -3.202 tors. eta vs tors. theta energy: -14.279 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: 7, replica: 4 ===================================== Write number: 186 Temperature: 1.200000 Total energy: -192.548591 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -192.548591 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -192.548591 (E_RNA) where: Base-Base interactions energy: -122.843 where: short stacking energy: -60.380 Base-Backbone interact. energy: -0.048 local terms energy: -69.657745 where: bonds (distance) C4'-P energy: -13.473 bonds (distance) P-C4' energy: -16.665 flat angles C4'-P-C4' energy: -15.602 flat angles P-C4'-P energy: -10.657 tors. eta vs tors. theta energy: -13.261 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: 8, replica: 3 ===================================== Write number: 186 Temperature: 1.250000 Total energy: -173.245643 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -173.245643 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -173.357311 (E_RNA) where: Base-Base interactions energy: -111.861 where: short stacking energy: -49.421 Base-Backbone interact. energy: 0.170 local terms energy: -61.666545 where: bonds (distance) C4'-P energy: -13.127 bonds (distance) P-C4' energy: -16.242 flat angles C4'-P-C4' energy: -12.791 flat angles P-C4'-P energy: -6.773 tors. eta vs tors. theta energy: -12.733 Dist. restrs. and SS energy: 0.112 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 186 Temperature: 1.300000 Total energy: -160.831557 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -160.831557 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -160.837263 (E_RNA) where: Base-Base interactions energy: -105.837 where: short stacking energy: -58.940 Base-Backbone interact. energy: -0.056 local terms energy: -54.944596 where: bonds (distance) C4'-P energy: -9.288 bonds (distance) P-C4' energy: -9.316 flat angles C4'-P-C4' energy: -12.981 flat angles P-C4'-P energy: -12.677 tors. eta vs tors. theta energy: -10.682 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: 9 ===================================== Write number: 186 Temperature: 1.350000 Total energy: -159.288917 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -159.288917 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -159.357418 (E_RNA) where: Base-Base interactions energy: -102.310 where: short stacking energy: -40.797 Base-Backbone interact. energy: -0.106 local terms energy: -56.942004 where: bonds (distance) C4'-P energy: -16.212 bonds (distance) P-C4' energy: -14.031 flat angles C4'-P-C4' energy: -12.066 flat angles P-C4'-P energy: -7.201 tors. eta vs tors. theta energy: -7.433 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: 1, replica: 10 ===================================== Write number: 187 Temperature: 0.900000 Total energy: -234.087763 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -234.087763 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -234.104122 (E_RNA) where: Base-Base interactions energy: -153.790 where: short stacking energy: -69.564 Base-Backbone interact. energy: 0.124 local terms energy: -80.438199 where: bonds (distance) C4'-P energy: -15.343 bonds (distance) P-C4' energy: -15.440 flat angles C4'-P-C4' energy: -14.555 flat angles P-C4'-P energy: -14.361 tors. eta vs tors. theta energy: -20.738 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: 2, replica: 7 ===================================== Write number: 187 Temperature: 0.950000 Total energy: -237.532556 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -237.532556 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -237.637468 (E_RNA) where: Base-Base interactions energy: -162.452 where: short stacking energy: -66.621 Base-Backbone interact. energy: 0.406 local terms energy: -75.592330 where: bonds (distance) C4'-P energy: -15.997 bonds (distance) P-C4' energy: -12.883 flat angles C4'-P-C4' energy: -13.487 flat angles P-C4'-P energy: -11.015 tors. eta vs tors. theta energy: -22.210 Dist. restrs. and SS energy: 0.105 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 187 Temperature: 1.000000 Total energy: -231.539397 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -231.539397 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -231.804287 (E_RNA) where: Base-Base interactions energy: -154.837 where: short stacking energy: -67.218 Base-Backbone interact. energy: -0.027 local terms energy: -76.939665 where: bonds (distance) C4'-P energy: -17.516 bonds (distance) P-C4' energy: -15.675 flat angles C4'-P-C4' energy: -16.780 flat angles P-C4'-P energy: -7.094 tors. eta vs tors. theta energy: -19.876 Dist. restrs. and SS energy: 0.265 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 187 Temperature: 1.050000 Total energy: -216.595301 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -216.595301 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -216.650929 (E_RNA) where: Base-Base interactions energy: -138.349 where: short stacking energy: -69.813 Base-Backbone interact. energy: -0.305 local terms energy: -77.996890 where: bonds (distance) C4'-P energy: -17.331 bonds (distance) P-C4' energy: -14.829 flat angles C4'-P-C4' energy: -17.737 flat angles P-C4'-P energy: -8.188 tors. eta vs tors. theta energy: -19.912 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: 6 ===================================== Write number: 187 Temperature: 1.100000 Total energy: -232.975810 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -232.975810 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -233.538230 (E_RNA) where: Base-Base interactions energy: -158.981 where: short stacking energy: -65.053 Base-Backbone interact. energy: -1.380 local terms energy: -73.176645 where: bonds (distance) C4'-P energy: -14.571 bonds (distance) P-C4' energy: -14.107 flat angles C4'-P-C4' energy: -15.455 flat angles P-C4'-P energy: -10.842 tors. eta vs tors. theta energy: -18.202 Dist. restrs. and SS energy: 0.562 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 187 Temperature: 1.150000 Total energy: -195.137088 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -195.137088 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -195.178659 (E_RNA) where: Base-Base interactions energy: -130.264 where: short stacking energy: -55.719 Base-Backbone interact. energy: -0.183 local terms energy: -64.731449 where: bonds (distance) C4'-P energy: -9.921 bonds (distance) P-C4' energy: -14.259 flat angles C4'-P-C4' energy: -11.712 flat angles P-C4'-P energy: -15.556 tors. eta vs tors. theta energy: -13.283 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: 7, replica: 8 ===================================== Write number: 187 Temperature: 1.200000 Total energy: -184.922547 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -184.922547 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -185.133284 (E_RNA) where: Base-Base interactions energy: -116.118 where: short stacking energy: -61.367 Base-Backbone interact. energy: -0.341 local terms energy: -68.674448 where: bonds (distance) C4'-P energy: -11.161 bonds (distance) P-C4' energy: -14.543 flat angles C4'-P-C4' energy: -14.166 flat angles P-C4'-P energy: -9.620 tors. eta vs tors. theta energy: -19.184 Dist. restrs. and SS energy: 0.211 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 187 Temperature: 1.250000 Total energy: -185.726010 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -185.726010 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -185.729780 (E_RNA) where: Base-Base interactions energy: -135.073 where: short stacking energy: -62.081 Base-Backbone interact. energy: -0.111 local terms energy: -50.546263 where: bonds (distance) C4'-P energy: -7.634 bonds (distance) P-C4' energy: -4.098 flat angles C4'-P-C4' energy: -12.210 flat angles P-C4'-P energy: -9.768 tors. eta vs tors. theta energy: -16.837 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: 3 ===================================== Write number: 187 Temperature: 1.300000 Total energy: -175.622951 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -175.622951 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -176.365578 (E_RNA) where: Base-Base interactions energy: -110.241 where: short stacking energy: -52.314 Base-Backbone interact. energy: -1.339 local terms energy: -64.784942 where: bonds (distance) C4'-P energy: -13.095 bonds (distance) P-C4' energy: -16.036 flat angles C4'-P-C4' energy: -16.248 flat angles P-C4'-P energy: -3.185 tors. eta vs tors. theta energy: -16.220 Dist. restrs. and SS energy: 0.743 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 187 Temperature: 1.350000 Total energy: -163.755340 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -163.755340 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -163.967114 (E_RNA) where: Base-Base interactions energy: -105.002 where: short stacking energy: -40.536 Base-Backbone interact. energy: -0.530 local terms energy: -58.434680 where: bonds (distance) C4'-P energy: -13.087 bonds (distance) P-C4' energy: -15.467 flat angles C4'-P-C4' energy: -13.889 flat angles P-C4'-P energy: -8.292 tors. eta vs tors. theta energy: -7.700 Dist. restrs. and SS energy: 0.212 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 188 Temperature: 0.900000 Total energy: -237.952103 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -237.952103 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -238.033426 (E_RNA) where: Base-Base interactions energy: -162.969 where: short stacking energy: -69.193 Base-Backbone interact. energy: -0.458 local terms energy: -74.607294 where: bonds (distance) C4'-P energy: -12.193 bonds (distance) P-C4' energy: -14.515 flat angles C4'-P-C4' energy: -17.749 flat angles P-C4'-P energy: -7.632 tors. eta vs tors. theta energy: -22.519 Dist. restrs. and SS energy: 0.081 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 188 Temperature: 0.950000 Total energy: -220.239108 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -220.239108 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -220.300000 (E_RNA) where: Base-Base interactions energy: -145.064 where: short stacking energy: -66.108 Base-Backbone interact. energy: -0.502 local terms energy: -74.733556 where: bonds (distance) C4'-P energy: -14.901 bonds (distance) P-C4' energy: -18.414 flat angles C4'-P-C4' energy: -14.256 flat angles P-C4'-P energy: -10.591 tors. eta vs tors. theta energy: -16.572 Dist. restrs. and SS energy: 0.061 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 188 Temperature: 1.000000 Total energy: -234.519606 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -234.519606 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -234.685869 (E_RNA) where: Base-Base interactions energy: -158.443 where: short stacking energy: -62.216 Base-Backbone interact. energy: -0.291 local terms energy: -75.952275 where: bonds (distance) C4'-P energy: -15.362 bonds (distance) P-C4' energy: -17.563 flat angles C4'-P-C4' energy: -14.490 flat angles P-C4'-P energy: -12.095 tors. eta vs tors. theta energy: -16.442 Dist. restrs. and SS energy: 0.166 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 188 Temperature: 1.050000 Total energy: -214.555020 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -214.555020 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -214.734783 (E_RNA) where: Base-Base interactions energy: -141.348 where: short stacking energy: -63.709 Base-Backbone interact. energy: -1.134 local terms energy: -72.252547 where: bonds (distance) C4'-P energy: -15.061 bonds (distance) P-C4' energy: -12.918 flat angles C4'-P-C4' energy: -14.033 flat angles P-C4'-P energy: -10.022 tors. eta vs tors. theta energy: -20.219 Dist. restrs. and SS energy: 0.180 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 188 Temperature: 1.100000 Total energy: -207.255188 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -207.255188 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -208.226407 (E_RNA) where: Base-Base interactions energy: -140.025 where: short stacking energy: -67.956 Base-Backbone interact. energy: -0.004 local terms energy: -68.197509 where: bonds (distance) C4'-P energy: -6.744 bonds (distance) P-C4' energy: -15.220 flat angles C4'-P-C4' energy: -17.027 flat angles P-C4'-P energy: -11.676 tors. eta vs tors. theta energy: -17.532 Dist. restrs. and SS energy: 0.971 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 188 Temperature: 1.150000 Total energy: -159.779858 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -159.779858 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -159.891808 (E_RNA) where: Base-Base interactions energy: -100.081 where: short stacking energy: -48.170 Base-Backbone interact. energy: -0.314 local terms energy: -59.496812 where: bonds (distance) C4'-P energy: -12.739 bonds (distance) P-C4' energy: -17.457 flat angles C4'-P-C4' energy: -10.265 flat angles P-C4'-P energy: -9.031 tors. eta vs tors. theta energy: -10.005 Dist. restrs. and SS energy: 0.112 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 188 Temperature: 1.200000 Total energy: -199.530226 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -199.530226 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -199.752718 (E_RNA) where: Base-Base interactions energy: -130.640 where: short stacking energy: -62.240 Base-Backbone interact. energy: -0.192 local terms energy: -68.921304 where: bonds (distance) C4'-P energy: -15.412 bonds (distance) P-C4' energy: -13.670 flat angles C4'-P-C4' energy: -17.752 flat angles P-C4'-P energy: -9.221 tors. eta vs tors. theta energy: -12.867 Dist. restrs. and SS energy: 0.222 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 188 Temperature: 1.250000 Total energy: -185.343362 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -185.343362 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -185.759255 (E_RNA) where: Base-Base interactions energy: -119.808 where: short stacking energy: -51.115 Base-Backbone interact. energy: -0.007 local terms energy: -65.943572 where: bonds (distance) C4'-P energy: -15.182 bonds (distance) P-C4' energy: -12.401 flat angles C4'-P-C4' energy: -17.532 flat angles P-C4'-P energy: -9.558 tors. eta vs tors. theta energy: -11.271 Dist. restrs. and SS energy: 0.416 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 188 Temperature: 1.300000 Total energy: -169.089211 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -169.089211 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -169.114454 (E_RNA) where: Base-Base interactions energy: -111.055 where: short stacking energy: -52.847 Base-Backbone interact. energy: -0.003 local terms energy: -58.056846 where: bonds (distance) C4'-P energy: -14.027 bonds (distance) P-C4' energy: -15.539 flat angles C4'-P-C4' energy: -15.529 flat angles P-C4'-P energy: -3.429 tors. eta vs tors. theta energy: -9.533 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: 10, replica: 3 ===================================== Write number: 188 Temperature: 1.350000 Total energy: -164.248134 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -164.248134 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -164.329371 (E_RNA) where: Base-Base interactions energy: -103.155 where: short stacking energy: -50.935 Base-Backbone interact. energy: -0.351 local terms energy: -60.823953 where: bonds (distance) C4'-P energy: -8.144 bonds (distance) P-C4' energy: -18.436 flat angles C4'-P-C4' energy: -16.666 flat angles P-C4'-P energy: -5.987 tors. eta vs tors. theta energy: -11.592 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: 1, replica: 7 ===================================== Write number: 189 Temperature: 0.900000 Total energy: -241.201775 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -241.201775 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -241.212718 (E_RNA) where: Base-Base interactions energy: -168.551 where: short stacking energy: -71.869 Base-Backbone interact. energy: -0.141 local terms energy: -72.520177 where: bonds (distance) C4'-P energy: -14.826 bonds (distance) P-C4' energy: -13.553 flat angles C4'-P-C4' energy: -15.501 flat angles P-C4'-P energy: -9.436 tors. eta vs tors. theta energy: -19.204 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: 1 ===================================== Write number: 189 Temperature: 0.950000 Total energy: -245.674754 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -245.674754 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -245.690820 (E_RNA) where: Base-Base interactions energy: -164.619 where: short stacking energy: -73.255 Base-Backbone interact. energy: -0.762 local terms energy: -80.310351 where: bonds (distance) C4'-P energy: -15.901 bonds (distance) P-C4' energy: -15.061 flat angles C4'-P-C4' energy: -16.551 flat angles P-C4'-P energy: -9.322 tors. eta vs tors. theta energy: -23.475 Dist. restrs. and SS energy: 0.016 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 189 Temperature: 1.000000 Total energy: -227.934055 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -227.934055 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -228.216580 (E_RNA) where: Base-Base interactions energy: -156.669 where: short stacking energy: -66.557 Base-Backbone interact. energy: -0.001 local terms energy: -71.546666 where: bonds (distance) C4'-P energy: -13.232 bonds (distance) P-C4' energy: -15.532 flat angles C4'-P-C4' energy: -16.493 flat angles P-C4'-P energy: -6.123 tors. eta vs tors. theta energy: -20.166 Dist. restrs. and SS energy: 0.283 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 189 Temperature: 1.050000 Total energy: -216.990156 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -216.990156 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -216.990156 (E_RNA) where: Base-Base interactions energy: -140.812 where: short stacking energy: -67.706 Base-Backbone interact. energy: 0.575 local terms energy: -76.752614 where: bonds (distance) C4'-P energy: -13.770 bonds (distance) P-C4' energy: -15.030 flat angles C4'-P-C4' energy: -18.404 flat angles P-C4'-P energy: -13.363 tors. eta vs tors. theta energy: -16.186 Dist. restrs. and SS energy: 0.000 (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: 189 Temperature: 1.100000 Total energy: -209.116778 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -209.116778 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -209.311539 (E_RNA) where: Base-Base interactions energy: -130.362 where: short stacking energy: -61.899 Base-Backbone interact. energy: -0.104 local terms energy: -78.845374 where: bonds (distance) C4'-P energy: -16.432 bonds (distance) P-C4' energy: -15.708 flat angles C4'-P-C4' energy: -16.386 flat angles P-C4'-P energy: -12.713 tors. eta vs tors. theta energy: -17.606 Dist. restrs. and SS energy: 0.195 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 189 Temperature: 1.150000 Total energy: -178.092357 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -178.092357 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -178.155728 (E_RNA) where: Base-Base interactions energy: -115.242 where: short stacking energy: -48.499 Base-Backbone interact. energy: 0.698 local terms energy: -63.611773 where: bonds (distance) C4'-P energy: -14.218 bonds (distance) P-C4' energy: -12.579 flat angles C4'-P-C4' energy: -16.412 flat angles P-C4'-P energy: -9.805 tors. eta vs tors. theta energy: -10.598 Dist. restrs. and SS energy: 0.063 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 189 Temperature: 1.200000 Total energy: -183.519840 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -183.519840 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -183.552295 (E_RNA) where: Base-Base interactions energy: -127.712 where: short stacking energy: -47.471 Base-Backbone interact. energy: -0.008 local terms energy: -55.832436 where: bonds (distance) C4'-P energy: -6.173 bonds (distance) P-C4' energy: -11.183 flat angles C4'-P-C4' energy: -14.064 flat angles P-C4'-P energy: -11.398 tors. eta vs tors. theta energy: -13.014 Dist. restrs. and SS energy: 0.032 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 189 Temperature: 1.250000 Total energy: -176.320735 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -176.320735 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -176.348761 (E_RNA) where: Base-Base interactions energy: -112.525 where: short stacking energy: -50.099 Base-Backbone interact. energy: -0.391 local terms energy: -63.432643 where: bonds (distance) C4'-P energy: -13.898 bonds (distance) P-C4' energy: -14.520 flat angles C4'-P-C4' energy: -10.339 flat angles P-C4'-P energy: -10.614 tors. eta vs tors. theta energy: -14.062 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: 9 ===================================== Write number: 189 Temperature: 1.300000 Total energy: -176.276312 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -176.276312 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -177.013373 (E_RNA) where: Base-Base interactions energy: -114.879 where: short stacking energy: -53.910 Base-Backbone interact. energy: -2.883 local terms energy: -59.251743 where: bonds (distance) C4'-P energy: -15.787 bonds (distance) P-C4' energy: -9.251 flat angles C4'-P-C4' energy: -14.807 flat angles P-C4'-P energy: -10.225 tors. eta vs tors. theta energy: -9.182 Dist. restrs. and SS energy: 0.737 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 189 Temperature: 1.350000 Total energy: -149.496341 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -149.496341 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -149.622362 (E_RNA) where: Base-Base interactions energy: -88.959 where: short stacking energy: -43.581 Base-Backbone interact. energy: -0.330 local terms energy: -60.333864 where: bonds (distance) C4'-P energy: -15.459 bonds (distance) P-C4' energy: -14.971 flat angles C4'-P-C4' energy: -17.395 flat angles P-C4'-P energy: -6.472 tors. eta vs tors. theta energy: -6.037 Dist. restrs. and SS energy: 0.126 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 190 Temperature: 0.900000 Total energy: -249.449482 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -249.449482 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -249.827342 (E_RNA) where: Base-Base interactions energy: -167.076 where: short stacking energy: -78.782 Base-Backbone interact. energy: -0.602 local terms energy: -82.149876 where: bonds (distance) C4'-P energy: -12.987 bonds (distance) P-C4' energy: -17.967 flat angles C4'-P-C4' energy: -15.557 flat angles P-C4'-P energy: -11.467 tors. eta vs tors. theta energy: -24.171 Dist. restrs. and SS energy: 0.378 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 190 Temperature: 0.950000 Total energy: -229.693408 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -229.693408 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -229.899371 (E_RNA) where: Base-Base interactions energy: -155.733 where: short stacking energy: -68.633 Base-Backbone interact. energy: -0.839 local terms energy: -73.327444 where: bonds (distance) C4'-P energy: -14.180 bonds (distance) P-C4' energy: -17.647 flat angles C4'-P-C4' energy: -13.488 flat angles P-C4'-P energy: -10.143 tors. eta vs tors. theta energy: -17.869 Dist. restrs. and SS energy: 0.206 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 190 Temperature: 1.000000 Total energy: -233.129659 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -233.129659 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -233.230274 (E_RNA) where: Base-Base interactions energy: -148.822 where: short stacking energy: -68.715 Base-Backbone interact. energy: -0.105 local terms energy: -84.303764 where: bonds (distance) C4'-P energy: -16.060 bonds (distance) P-C4' energy: -19.070 flat angles C4'-P-C4' energy: -17.562 flat angles P-C4'-P energy: -10.200 tors. eta vs tors. theta energy: -21.412 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: 4, replica: 10 ===================================== Write number: 190 Temperature: 1.050000 Total energy: -235.785213 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -235.785213 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -235.986126 (E_RNA) where: Base-Base interactions energy: -158.323 where: short stacking energy: -61.037 Base-Backbone interact. energy: 0.630 local terms energy: -78.292407 where: bonds (distance) C4'-P energy: -15.485 bonds (distance) P-C4' energy: -16.367 flat angles C4'-P-C4' energy: -14.518 flat angles P-C4'-P energy: -12.262 tors. eta vs tors. theta energy: -19.660 Dist. restrs. and SS energy: 0.201 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 190 Temperature: 1.100000 Total energy: -180.656847 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -180.656847 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -180.748981 (E_RNA) where: Base-Base interactions energy: -115.249 where: short stacking energy: -54.629 Base-Backbone interact. energy: 1.796 local terms energy: -67.295462 where: bonds (distance) C4'-P energy: -13.257 bonds (distance) P-C4' energy: -17.082 flat angles C4'-P-C4' energy: -14.375 flat angles P-C4'-P energy: -8.470 tors. eta vs tors. theta energy: -14.112 Dist. restrs. and SS energy: 0.092 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 190 Temperature: 1.150000 Total energy: -218.599381 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -218.599381 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -218.763811 (E_RNA) where: Base-Base interactions energy: -150.014 where: short stacking energy: -62.325 Base-Backbone interact. energy: -0.070 local terms energy: -68.680562 where: bonds (distance) C4'-P energy: -11.741 bonds (distance) P-C4' energy: -12.193 flat angles C4'-P-C4' energy: -17.689 flat angles P-C4'-P energy: -8.806 tors. eta vs tors. theta energy: -18.251 Dist. restrs. and SS energy: 0.164 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 190 Temperature: 1.200000 Total energy: -173.214938 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -173.214938 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -174.012611 (E_RNA) where: Base-Base interactions energy: -107.142 where: short stacking energy: -45.753 Base-Backbone interact. energy: -0.194 local terms energy: -66.676483 where: bonds (distance) C4'-P energy: -15.972 bonds (distance) P-C4' energy: -16.993 flat angles C4'-P-C4' energy: -12.261 flat angles P-C4'-P energy: -8.418 tors. eta vs tors. theta energy: -13.033 Dist. restrs. and SS energy: 0.798 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 190 Temperature: 1.250000 Total energy: -192.242487 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -192.242487 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -192.242487 (E_RNA) where: Base-Base interactions energy: -131.557 where: short stacking energy: -57.993 Base-Backbone interact. energy: -0.321 local terms energy: -60.364133 where: bonds (distance) C4'-P energy: -6.256 bonds (distance) P-C4' energy: -13.281 flat angles C4'-P-C4' energy: -15.868 flat angles P-C4'-P energy: -11.761 tors. eta vs tors. theta energy: -13.198 Dist. restrs. and SS energy: 0.000 (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: 190 Temperature: 1.300000 Total energy: -173.201428 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -173.201428 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -173.386047 (E_RNA) where: Base-Base interactions energy: -110.054 where: short stacking energy: -50.022 Base-Backbone interact. energy: 3.096 local terms energy: -66.427917 where: bonds (distance) C4'-P energy: -9.139 bonds (distance) P-C4' energy: -18.122 flat angles C4'-P-C4' energy: -11.852 flat angles P-C4'-P energy: -11.000 tors. eta vs tors. theta energy: -16.314 Dist. restrs. and SS energy: 0.185 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 190 Temperature: 1.350000 Total energy: -147.820954 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -147.820954 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -147.922776 (E_RNA) where: Base-Base interactions energy: -93.443 where: short stacking energy: -43.439 Base-Backbone interact. energy: 0.039 local terms energy: -54.518196 where: bonds (distance) C4'-P energy: -14.943 bonds (distance) P-C4' energy: -15.125 flat angles C4'-P-C4' energy: -11.641 flat angles P-C4'-P energy: -9.031 tors. eta vs tors. theta energy: -3.779 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: 1, replica: 1 ===================================== Write number: 191 Temperature: 0.900000 Total energy: -237.478281 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -237.478281 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -237.502563 (E_RNA) where: Base-Base interactions energy: -157.338 where: short stacking energy: -70.908 Base-Backbone interact. energy: -0.062 local terms energy: -80.102619 where: bonds (distance) C4'-P energy: -13.299 bonds (distance) P-C4' energy: -16.782 flat angles C4'-P-C4' energy: -13.938 flat angles P-C4'-P energy: -12.140 tors. eta vs tors. theta energy: -23.943 Dist. restrs. and SS energy: 0.024 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 191 Temperature: 0.950000 Total energy: -244.482752 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -244.482752 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -244.879194 (E_RNA) where: Base-Base interactions energy: -165.356 where: short stacking energy: -74.266 Base-Backbone interact. energy: -0.712 local terms energy: -78.810864 where: bonds (distance) C4'-P energy: -14.061 bonds (distance) P-C4' energy: -15.107 flat angles C4'-P-C4' energy: -17.960 flat angles P-C4'-P energy: -11.282 tors. eta vs tors. theta energy: -20.402 Dist. restrs. and SS energy: 0.396 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 191 Temperature: 1.000000 Total energy: -233.343334 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -233.343334 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -233.874808 (E_RNA) where: Base-Base interactions energy: -155.331 where: short stacking energy: -76.028 Base-Backbone interact. energy: -0.023 local terms energy: -78.520437 where: bonds (distance) C4'-P energy: -9.767 bonds (distance) P-C4' energy: -18.669 flat angles C4'-P-C4' energy: -16.646 flat angles P-C4'-P energy: -12.587 tors. eta vs tors. theta energy: -20.852 Dist. restrs. and SS energy: 0.531 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 191 Temperature: 1.050000 Total energy: -236.209718 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -236.209718 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -236.392987 (E_RNA) where: Base-Base interactions energy: -155.129 where: short stacking energy: -61.449 Base-Backbone interact. energy: -0.925 local terms energy: -80.338344 where: bonds (distance) C4'-P energy: -15.654 bonds (distance) P-C4' energy: -14.046 flat angles C4'-P-C4' energy: -17.797 flat angles P-C4'-P energy: -10.420 tors. eta vs tors. theta energy: -22.422 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: 5, replica: 8 ===================================== Write number: 191 Temperature: 1.100000 Total energy: -181.694632 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -181.694632 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -181.738550 (E_RNA) where: Base-Base interactions energy: -114.940 where: short stacking energy: -62.947 Base-Backbone interact. energy: -1.552 local terms energy: -65.246228 where: bonds (distance) C4'-P energy: -13.664 bonds (distance) P-C4' energy: -10.780 flat angles C4'-P-C4' energy: -12.563 flat angles P-C4'-P energy: -12.573 tors. eta vs tors. theta energy: -15.666 Dist. restrs. and SS energy: 0.044 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 191 Temperature: 1.150000 Total energy: -219.604023 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -219.604023 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -219.614031 (E_RNA) where: Base-Base interactions energy: -154.480 where: short stacking energy: -68.737 Base-Backbone interact. energy: 0.648 local terms energy: -65.782095 where: bonds (distance) C4'-P energy: -13.307 bonds (distance) P-C4' energy: -16.480 flat angles C4'-P-C4' energy: -5.337 flat angles P-C4'-P energy: -11.222 tors. eta vs tors. theta energy: -19.437 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: 2 ===================================== Write number: 191 Temperature: 1.200000 Total energy: -192.570982 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -192.570982 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -193.172871 (E_RNA) where: Base-Base interactions energy: -127.730 where: short stacking energy: -47.231 Base-Backbone interact. energy: -0.255 local terms energy: -65.187896 where: bonds (distance) C4'-P energy: -16.317 bonds (distance) P-C4' energy: -16.641 flat angles C4'-P-C4' energy: -13.556 flat angles P-C4'-P energy: -6.562 tors. eta vs tors. theta energy: -12.112 Dist. restrs. and SS energy: 0.602 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 191 Temperature: 1.250000 Total energy: -172.234920 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -172.234920 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -172.457574 (E_RNA) where: Base-Base interactions energy: -107.813 where: short stacking energy: -53.527 Base-Backbone interact. energy: 0.225 local terms energy: -64.869456 where: bonds (distance) C4'-P energy: -10.458 bonds (distance) P-C4' energy: -18.007 flat angles C4'-P-C4' energy: -17.670 flat angles P-C4'-P energy: -5.354 tors. eta vs tors. theta energy: -13.381 Dist. restrs. and SS energy: 0.223 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 191 Temperature: 1.300000 Total energy: -199.626134 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -199.626134 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -199.736855 (E_RNA) where: Base-Base interactions energy: -143.353 where: short stacking energy: -64.377 Base-Backbone interact. energy: 0.230 local terms energy: -56.613876 where: bonds (distance) C4'-P energy: -14.255 bonds (distance) P-C4' energy: -6.803 flat angles C4'-P-C4' energy: -6.819 flat angles P-C4'-P energy: -11.316 tors. eta vs tors. theta energy: -17.422 Dist. restrs. and SS energy: 0.111 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 191 Temperature: 1.350000 Total energy: -158.561922 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -158.561922 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -158.731615 (E_RNA) where: Base-Base interactions energy: -99.770 where: short stacking energy: -41.601 Base-Backbone interact. energy: 0.192 local terms energy: -59.153219 where: bonds (distance) C4'-P energy: -15.029 bonds (distance) P-C4' energy: -16.693 flat angles C4'-P-C4' energy: -14.517 flat angles P-C4'-P energy: -5.073 tors. eta vs tors. theta energy: -7.842 Dist. restrs. and SS energy: 0.170 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 192 Temperature: 0.900000 Total energy: -246.471762 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -246.471762 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -246.549812 (E_RNA) where: Base-Base interactions energy: -163.735 where: short stacking energy: -68.616 Base-Backbone interact. energy: -0.230 local terms energy: -82.584606 where: bonds (distance) C4'-P energy: -13.808 bonds (distance) P-C4' energy: -17.668 flat angles C4'-P-C4' energy: -16.086 flat angles P-C4'-P energy: -12.293 tors. eta vs tors. theta energy: -22.731 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: 1 ===================================== Write number: 192 Temperature: 0.950000 Total energy: -238.375981 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -238.375981 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -238.496550 (E_RNA) where: Base-Base interactions energy: -154.154 where: short stacking energy: -66.179 Base-Backbone interact. energy: 0.269 local terms energy: -84.612166 where: bonds (distance) C4'-P energy: -16.922 bonds (distance) P-C4' energy: -14.587 flat angles C4'-P-C4' energy: -18.194 flat angles P-C4'-P energy: -13.364 tors. eta vs tors. theta energy: -21.545 Dist. restrs. and SS energy: 0.121 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 192 Temperature: 1.000000 Total energy: -224.431675 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -224.431675 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -224.474638 (E_RNA) where: Base-Base interactions energy: -155.760 where: short stacking energy: -75.835 Base-Backbone interact. energy: -0.021 local terms energy: -68.693647 where: bonds (distance) C4'-P energy: -10.710 bonds (distance) P-C4' energy: -11.840 flat angles C4'-P-C4' energy: -16.453 flat angles P-C4'-P energy: -7.626 tors. eta vs tors. theta energy: -22.063 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: 10 ===================================== Write number: 192 Temperature: 1.050000 Total energy: -213.447477 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -213.447477 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -213.561759 (E_RNA) where: Base-Base interactions energy: -145.743 where: short stacking energy: -61.774 Base-Backbone interact. energy: -1.114 local terms energy: -66.705118 where: bonds (distance) C4'-P energy: -12.905 bonds (distance) P-C4' energy: -14.744 flat angles C4'-P-C4' energy: -15.003 flat angles P-C4'-P energy: -8.473 tors. eta vs tors. theta energy: -15.580 Dist. restrs. and SS energy: 0.114 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 192 Temperature: 1.100000 Total energy: -194.337753 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -194.337753 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -194.413811 (E_RNA) where: Base-Base interactions energy: -125.659 where: short stacking energy: -44.633 Base-Backbone interact. energy: -0.347 local terms energy: -68.408057 where: bonds (distance) C4'-P energy: -16.230 bonds (distance) P-C4' energy: -12.866 flat angles C4'-P-C4' energy: -13.482 flat angles P-C4'-P energy: -12.603 tors. eta vs tors. theta energy: -13.227 Dist. restrs. and SS energy: 0.076 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 192 Temperature: 1.150000 Total energy: -208.987800 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -208.987800 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -209.119866 (E_RNA) where: Base-Base interactions energy: -135.147 where: short stacking energy: -72.767 Base-Backbone interact. energy: -0.005 local terms energy: -73.968157 where: bonds (distance) C4'-P energy: -9.434 bonds (distance) P-C4' energy: -15.469 flat angles C4'-P-C4' energy: -15.872 flat angles P-C4'-P energy: -12.874 tors. eta vs tors. theta energy: -20.319 Dist. restrs. and SS energy: 0.132 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 192 Temperature: 1.200000 Total energy: -192.849196 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -192.849196 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -193.342207 (E_RNA) where: Base-Base interactions energy: -126.527 where: short stacking energy: -55.536 Base-Backbone interact. energy: -0.016 local terms energy: -66.799375 where: bonds (distance) C4'-P energy: -12.798 bonds (distance) P-C4' energy: -17.016 flat angles C4'-P-C4' energy: -15.476 flat angles P-C4'-P energy: -8.392 tors. eta vs tors. theta energy: -13.118 Dist. restrs. and SS energy: 0.493 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 192 Temperature: 1.250000 Total energy: -165.065924 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -165.065924 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -165.696102 (E_RNA) where: Base-Base interactions energy: -102.241 where: short stacking energy: -44.104 Base-Backbone interact. energy: 0.308 local terms energy: -63.762493 where: bonds (distance) C4'-P energy: -11.459 bonds (distance) P-C4' energy: -14.724 flat angles C4'-P-C4' energy: -15.500 flat angles P-C4'-P energy: -8.999 tors. eta vs tors. theta energy: -13.081 Dist. restrs. and SS energy: 0.630 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 192 Temperature: 1.300000 Total energy: -169.906092 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -169.906092 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -170.037461 (E_RNA) where: Base-Base interactions energy: -107.388 where: short stacking energy: -52.026 Base-Backbone interact. energy: -0.198 local terms energy: -62.452038 where: bonds (distance) C4'-P energy: -12.669 bonds (distance) P-C4' energy: -10.996 flat angles C4'-P-C4' energy: -14.068 flat angles P-C4'-P energy: -11.140 tors. eta vs tors. theta energy: -13.579 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: 10, replica: 9 ===================================== Write number: 192 Temperature: 1.350000 Total energy: -168.049734 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -168.049734 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -168.164592 (E_RNA) where: Base-Base interactions energy: -121.401 where: short stacking energy: -55.489 Base-Backbone interact. energy: 0.470 local terms energy: -47.233106 where: bonds (distance) C4'-P energy: -3.730 bonds (distance) P-C4' energy: -7.453 flat angles C4'-P-C4' energy: -12.982 flat angles P-C4'-P energy: -10.513 tors. eta vs tors. theta energy: -12.555 Dist. restrs. and SS energy: 0.115 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 193 Temperature: 0.900000 Total energy: -245.744427 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -245.744427 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -246.056002 (E_RNA) where: Base-Base interactions energy: -166.653 where: short stacking energy: -72.929 Base-Backbone interact. energy: -0.423 local terms energy: -78.979777 where: bonds (distance) C4'-P energy: -15.450 bonds (distance) P-C4' energy: -16.220 flat angles C4'-P-C4' energy: -15.711 flat angles P-C4'-P energy: -10.456 tors. eta vs tors. theta energy: -21.143 Dist. restrs. and SS energy: 0.312 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 193 Temperature: 0.950000 Total energy: -233.844685 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -233.844685 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -234.038299 (E_RNA) where: Base-Base interactions energy: -156.423 where: short stacking energy: -58.439 Base-Backbone interact. energy: -0.006 local terms energy: -77.609325 where: bonds (distance) C4'-P energy: -14.337 bonds (distance) P-C4' energy: -14.257 flat angles C4'-P-C4' energy: -15.282 flat angles P-C4'-P energy: -11.853 tors. eta vs tors. theta energy: -21.881 Dist. restrs. and SS energy: 0.194 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 193 Temperature: 1.000000 Total energy: -236.344002 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -236.344002 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -236.944944 (E_RNA) where: Base-Base interactions energy: -153.137 where: short stacking energy: -70.080 Base-Backbone interact. energy: -0.392 local terms energy: -83.416690 where: bonds (distance) C4'-P energy: -16.403 bonds (distance) P-C4' energy: -16.700 flat angles C4'-P-C4' energy: -18.670 flat angles P-C4'-P energy: -13.772 tors. eta vs tors. theta energy: -17.872 Dist. restrs. and SS energy: 0.601 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 193 Temperature: 1.050000 Total energy: -231.407861 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -231.407861 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -231.445061 (E_RNA) where: Base-Base interactions energy: -149.962 where: short stacking energy: -59.343 Base-Backbone interact. energy: -0.050 local terms energy: -81.432827 where: bonds (distance) C4'-P energy: -17.952 bonds (distance) P-C4' energy: -17.047 flat angles C4'-P-C4' energy: -16.435 flat angles P-C4'-P energy: -14.329 tors. eta vs tors. theta energy: -15.668 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: 5 ===================================== Write number: 193 Temperature: 1.100000 Total energy: -200.383057 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -200.383057 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -200.587445 (E_RNA) where: Base-Base interactions energy: -132.365 where: short stacking energy: -60.963 Base-Backbone interact. energy: -0.080 local terms energy: -68.142092 where: bonds (distance) C4'-P energy: -11.638 bonds (distance) P-C4' energy: -15.479 flat angles C4'-P-C4' energy: -13.427 flat angles P-C4'-P energy: -8.341 tors. eta vs tors. theta energy: -19.257 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: 8 ===================================== Write number: 193 Temperature: 1.150000 Total energy: -218.784864 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -218.784864 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -218.803709 (E_RNA) where: Base-Base interactions energy: -147.131 where: short stacking energy: -71.994 Base-Backbone interact. energy: -0.040 local terms energy: -71.632281 where: bonds (distance) C4'-P energy: -9.193 bonds (distance) P-C4' energy: -15.533 flat angles C4'-P-C4' energy: -15.804 flat angles P-C4'-P energy: -12.568 tors. eta vs tors. theta energy: -18.535 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: 2 ===================================== Write number: 193 Temperature: 1.200000 Total energy: -187.679617 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -187.679617 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -187.692195 (E_RNA) where: Base-Base interactions energy: -117.372 where: short stacking energy: -61.437 Base-Backbone interact. energy: -0.090 local terms energy: -70.230517 where: bonds (distance) C4'-P energy: -8.595 bonds (distance) P-C4' energy: -14.536 flat angles C4'-P-C4' energy: -13.766 flat angles P-C4'-P energy: -12.783 tors. eta vs tors. theta energy: -20.551 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: 4 ===================================== Write number: 193 Temperature: 1.250000 Total energy: -173.798494 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -173.798494 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -173.875521 (E_RNA) where: Base-Base interactions energy: -115.945 where: short stacking energy: -60.671 Base-Backbone interact. energy: 0.052 local terms energy: -57.981847 where: bonds (distance) C4'-P energy: -12.153 bonds (distance) P-C4' energy: -13.548 flat angles C4'-P-C4' energy: -12.800 flat angles P-C4'-P energy: -8.267 tors. eta vs tors. theta energy: -11.215 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: 3 ===================================== Write number: 193 Temperature: 1.300000 Total energy: -155.998545 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -155.998545 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -155.998545 (E_RNA) where: Base-Base interactions energy: -99.993 where: short stacking energy: -41.300 Base-Backbone interact. energy: -0.759 local terms energy: -55.246674 where: bonds (distance) C4'-P energy: -12.167 bonds (distance) P-C4' energy: -13.287 flat angles C4'-P-C4' energy: -12.225 flat angles P-C4'-P energy: -13.215 tors. eta vs tors. theta energy: -4.353 Dist. restrs. and SS energy: 0.000 (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: 193 Temperature: 1.350000 Total energy: -155.104021 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -155.104021 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -155.150067 (E_RNA) where: Base-Base interactions energy: -97.238 where: short stacking energy: -45.846 Base-Backbone interact. energy: -0.374 local terms energy: -57.538574 where: bonds (distance) C4'-P energy: -13.107 bonds (distance) P-C4' energy: -11.751 flat angles C4'-P-C4' energy: -11.854 flat angles P-C4'-P energy: -8.467 tors. eta vs tors. theta energy: -12.360 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: 1 ===================================== Write number: 194 Temperature: 0.900000 Total energy: -236.793071 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -236.793071 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -236.894973 (E_RNA) where: Base-Base interactions energy: -161.272 where: short stacking energy: -71.594 Base-Backbone interact. energy: 1.129 local terms energy: -76.752151 where: bonds (distance) C4'-P energy: -18.124 bonds (distance) P-C4' energy: -17.266 flat angles C4'-P-C4' energy: -15.954 flat angles P-C4'-P energy: -9.626 tors. eta vs tors. theta energy: -15.781 Dist. restrs. and SS energy: 0.102 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 194 Temperature: 0.950000 Total energy: -234.595623 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -234.595623 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -234.883095 (E_RNA) where: Base-Base interactions energy: -158.589 where: short stacking energy: -64.209 Base-Backbone interact. energy: -0.144 local terms energy: -76.150199 where: bonds (distance) C4'-P energy: -12.978 bonds (distance) P-C4' energy: -14.289 flat angles C4'-P-C4' energy: -14.506 flat angles P-C4'-P energy: -13.048 tors. eta vs tors. theta energy: -21.329 Dist. restrs. and SS energy: 0.287 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 194 Temperature: 1.000000 Total energy: -238.616409 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -238.616409 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -238.784709 (E_RNA) where: Base-Base interactions energy: -157.944 where: short stacking energy: -67.341 Base-Backbone interact. energy: -0.598 local terms energy: -80.243302 where: bonds (distance) C4'-P energy: -17.153 bonds (distance) P-C4' energy: -13.199 flat angles C4'-P-C4' energy: -18.489 flat angles P-C4'-P energy: -9.443 tors. eta vs tors. theta energy: -21.959 Dist. restrs. and SS energy: 0.168 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 194 Temperature: 1.050000 Total energy: -234.833318 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -234.833318 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -234.990062 (E_RNA) where: Base-Base interactions energy: -158.808 where: short stacking energy: -66.095 Base-Backbone interact. energy: -0.015 local terms energy: -76.167235 where: bonds (distance) C4'-P energy: -13.377 bonds (distance) P-C4' energy: -15.394 flat angles C4'-P-C4' energy: -18.252 flat angles P-C4'-P energy: -8.009 tors. eta vs tors. theta energy: -21.135 Dist. restrs. and SS energy: 0.157 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 194 Temperature: 1.100000 Total energy: -214.191382 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -214.191382 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -214.451599 (E_RNA) where: Base-Base interactions energy: -146.726 where: short stacking energy: -64.641 Base-Backbone interact. energy: -0.292 local terms energy: -67.433102 where: bonds (distance) C4'-P energy: -9.590 bonds (distance) P-C4' energy: -12.194 flat angles C4'-P-C4' energy: -17.686 flat angles P-C4'-P energy: -7.813 tors. eta vs tors. theta energy: -20.150 Dist. restrs. and SS energy: 0.260 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 194 Temperature: 1.150000 Total energy: -214.867353 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -214.867353 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -215.040358 (E_RNA) where: Base-Base interactions energy: -140.818 where: short stacking energy: -69.891 Base-Backbone interact. energy: -0.100 local terms energy: -74.122863 where: bonds (distance) C4'-P energy: -11.023 bonds (distance) P-C4' energy: -15.982 flat angles C4'-P-C4' energy: -16.261 flat angles P-C4'-P energy: -9.873 tors. eta vs tors. theta energy: -20.983 Dist. restrs. and SS energy: 0.173 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 194 Temperature: 1.200000 Total energy: -183.012579 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -183.012579 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -183.554696 (E_RNA) where: Base-Base interactions energy: -121.029 where: short stacking energy: -62.625 Base-Backbone interact. energy: -0.012 local terms energy: -62.514363 where: bonds (distance) C4'-P energy: -13.311 bonds (distance) P-C4' energy: -13.656 flat angles C4'-P-C4' energy: -12.413 flat angles P-C4'-P energy: -6.358 tors. eta vs tors. theta energy: -16.776 Dist. restrs. and SS energy: 0.542 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 194 Temperature: 1.250000 Total energy: -156.010220 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -156.010220 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -156.036895 (E_RNA) where: Base-Base interactions energy: -92.573 where: short stacking energy: -36.224 Base-Backbone interact. energy: -0.134 local terms energy: -63.330294 where: bonds (distance) C4'-P energy: -15.782 bonds (distance) P-C4' energy: -17.510 flat angles C4'-P-C4' energy: -16.510 flat angles P-C4'-P energy: -9.664 tors. eta vs tors. theta energy: -3.865 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: 9, replica: 3 ===================================== Write number: 194 Temperature: 1.300000 Total energy: -158.020905 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -158.020905 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -158.064988 (E_RNA) where: Base-Base interactions energy: -89.601 where: short stacking energy: -43.336 Base-Backbone interact. energy: -0.292 local terms energy: -68.171758 where: bonds (distance) C4'-P energy: -16.489 bonds (distance) P-C4' energy: -17.287 flat angles C4'-P-C4' energy: -16.630 flat angles P-C4'-P energy: -11.729 tors. eta vs tors. theta energy: -6.036 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: 10, replica: 9 ===================================== Write number: 194 Temperature: 1.350000 Total energy: -158.203784 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -158.203784 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -158.231836 (E_RNA) where: Base-Base interactions energy: -108.018 where: short stacking energy: -49.924 Base-Backbone interact. energy: -0.268 local terms energy: -49.946133 where: bonds (distance) C4'-P energy: -5.291 bonds (distance) P-C4' energy: -13.437 flat angles C4'-P-C4' energy: -11.890 flat angles P-C4'-P energy: -7.934 tors. eta vs tors. theta energy: -11.394 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: 1 ===================================== Write number: 195 Temperature: 0.900000 Total energy: -231.951953 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -231.951953 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -232.475612 (E_RNA) where: Base-Base interactions energy: -156.195 where: short stacking energy: -67.221 Base-Backbone interact. energy: -1.100 local terms energy: -75.180742 where: bonds (distance) C4'-P energy: -16.056 bonds (distance) P-C4' energy: -15.518 flat angles C4'-P-C4' energy: -14.252 flat angles P-C4'-P energy: -11.588 tors. eta vs tors. theta energy: -17.767 Dist. restrs. and SS energy: 0.524 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 195 Temperature: 0.950000 Total energy: -213.554761 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -213.554761 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -213.575345 (E_RNA) where: Base-Base interactions energy: -139.749 where: short stacking energy: -68.126 Base-Backbone interact. energy: -0.065 local terms energy: -73.761620 where: bonds (distance) C4'-P energy: -16.089 bonds (distance) P-C4' energy: -15.488 flat angles C4'-P-C4' energy: -16.002 flat angles P-C4'-P energy: -9.730 tors. eta vs tors. theta energy: -16.454 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: 7 ===================================== Write number: 195 Temperature: 1.000000 Total energy: -230.557959 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -230.557959 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -230.848571 (E_RNA) where: Base-Base interactions energy: -162.340 where: short stacking energy: -73.998 Base-Backbone interact. energy: -0.030 local terms energy: -68.478701 where: bonds (distance) C4'-P energy: -17.251 bonds (distance) P-C4' energy: -11.175 flat angles C4'-P-C4' energy: -12.622 flat angles P-C4'-P energy: -8.278 tors. eta vs tors. theta energy: -19.152 Dist. restrs. and SS energy: 0.291 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 195 Temperature: 1.050000 Total energy: -225.953212 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -225.953212 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -226.308476 (E_RNA) where: Base-Base interactions energy: -144.411 where: short stacking energy: -62.303 Base-Backbone interact. energy: 0.052 local terms energy: -81.948878 where: bonds (distance) C4'-P energy: -13.754 bonds (distance) P-C4' energy: -17.922 flat angles C4'-P-C4' energy: -15.244 flat angles P-C4'-P energy: -13.789 tors. eta vs tors. theta energy: -21.240 Dist. restrs. and SS energy: 0.355 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 195 Temperature: 1.100000 Total energy: -194.452691 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -194.452691 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -194.522447 (E_RNA) where: Base-Base interactions energy: -137.267 where: short stacking energy: -62.425 Base-Backbone interact. energy: -0.016 local terms energy: -57.238788 where: bonds (distance) C4'-P energy: -16.436 bonds (distance) P-C4' energy: -11.476 flat angles C4'-P-C4' energy: -9.959 flat angles P-C4'-P energy: -7.529 tors. eta vs tors. theta energy: -11.838 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: 195 Temperature: 1.150000 Total energy: -204.132907 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -204.132907 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -204.261830 (E_RNA) where: Base-Base interactions energy: -132.064 where: short stacking energy: -57.282 Base-Backbone interact. energy: -0.049 local terms energy: -72.148716 where: bonds (distance) C4'-P energy: -12.329 bonds (distance) P-C4' energy: -13.257 flat angles C4'-P-C4' energy: -15.941 flat angles P-C4'-P energy: -11.012 tors. eta vs tors. theta energy: -19.609 Dist. restrs. and SS energy: 0.129 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 195 Temperature: 1.200000 Total energy: -197.627129 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -197.627129 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -198.208174 (E_RNA) where: Base-Base interactions energy: -136.917 where: short stacking energy: -60.410 Base-Backbone interact. energy: -0.040 local terms energy: -61.251636 where: bonds (distance) C4'-P energy: -14.837 bonds (distance) P-C4' energy: -15.251 flat angles C4'-P-C4' energy: -13.128 flat angles P-C4'-P energy: -4.126 tors. eta vs tors. theta energy: -13.911 Dist. restrs. and SS energy: 0.581 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 195 Temperature: 1.250000 Total energy: -148.850690 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -148.850690 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -148.850690 (E_RNA) where: Base-Base interactions energy: -95.095 where: short stacking energy: -40.625 Base-Backbone interact. energy: -1.438 local terms energy: -52.317975 where: bonds (distance) C4'-P energy: -13.147 bonds (distance) P-C4' energy: -13.563 flat angles C4'-P-C4' energy: -15.701 flat angles P-C4'-P energy: -6.409 tors. eta vs tors. theta energy: -3.499 Dist. restrs. and SS energy: -0.000 (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: 195 Temperature: 1.300000 Total energy: -151.139490 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -151.139490 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -151.179938 (E_RNA) where: Base-Base interactions energy: -97.751 where: short stacking energy: -42.358 Base-Backbone interact. energy: -0.172 local terms energy: -53.257126 where: bonds (distance) C4'-P energy: -12.181 bonds (distance) P-C4' energy: -17.352 flat angles C4'-P-C4' energy: -12.049 flat angles P-C4'-P energy: -4.553 tors. eta vs tors. theta energy: -7.122 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: 9 ===================================== Write number: 195 Temperature: 1.350000 Total energy: -160.776479 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -160.776479 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -160.784664 (E_RNA) where: Base-Base interactions energy: -108.717 where: short stacking energy: -50.819 Base-Backbone interact. energy: 1.261 local terms energy: -53.328346 where: bonds (distance) C4'-P energy: -10.504 bonds (distance) P-C4' energy: -12.793 flat angles C4'-P-C4' energy: -12.145 flat angles P-C4'-P energy: -9.056 tors. eta vs tors. theta energy: -8.831 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: 6 ===================================== Write number: 196 Temperature: 0.900000 Total energy: -227.243745 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -227.243745 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -227.243745 (E_RNA) where: Base-Base interactions energy: -153.737 where: short stacking energy: -70.742 Base-Backbone interact. energy: -0.239 local terms energy: -73.267548 where: bonds (distance) C4'-P energy: -16.221 bonds (distance) P-C4' energy: -13.201 flat angles C4'-P-C4' energy: -15.495 flat angles P-C4'-P energy: -10.519 tors. eta vs tors. theta energy: -17.831 Dist. restrs. and SS energy: 0.000 (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: 196 Temperature: 0.950000 Total energy: -216.125752 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -216.125752 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -216.558927 (E_RNA) where: Base-Base interactions energy: -143.526 where: short stacking energy: -61.877 Base-Backbone interact. energy: -0.102 local terms energy: -72.930826 where: bonds (distance) C4'-P energy: -17.012 bonds (distance) P-C4' energy: -17.109 flat angles C4'-P-C4' energy: -14.813 flat angles P-C4'-P energy: -10.994 tors. eta vs tors. theta energy: -13.003 Dist. restrs. and SS energy: 0.433 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 196 Temperature: 1.000000 Total energy: -235.945227 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -235.945227 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -236.244117 (E_RNA) where: Base-Base interactions energy: -153.921 where: short stacking energy: -65.298 Base-Backbone interact. energy: -0.587 local terms energy: -81.735549 where: bonds (distance) C4'-P energy: -13.482 bonds (distance) P-C4' energy: -17.520 flat angles C4'-P-C4' energy: -16.549 flat angles P-C4'-P energy: -14.051 tors. eta vs tors. theta energy: -20.134 Dist. restrs. and SS energy: 0.299 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 196 Temperature: 1.050000 Total energy: -214.706154 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -214.706154 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -214.914521 (E_RNA) where: Base-Base interactions energy: -142.025 where: short stacking energy: -67.339 Base-Backbone interact. energy: 0.730 local terms energy: -73.619594 where: bonds (distance) C4'-P energy: -15.497 bonds (distance) P-C4' energy: -17.451 flat angles C4'-P-C4' energy: -11.895 flat angles P-C4'-P energy: -10.785 tors. eta vs tors. theta energy: -17.993 Dist. restrs. and SS energy: 0.208 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 196 Temperature: 1.100000 Total energy: -215.558275 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -215.558275 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -215.795213 (E_RNA) where: Base-Base interactions energy: -137.293 where: short stacking energy: -64.857 Base-Backbone interact. energy: 0.442 local terms energy: -78.944606 where: bonds (distance) C4'-P energy: -13.568 bonds (distance) P-C4' energy: -15.952 flat angles C4'-P-C4' energy: -16.190 flat angles P-C4'-P energy: -9.514 tors. eta vs tors. theta energy: -23.721 Dist. restrs. and SS energy: 0.237 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 196 Temperature: 1.150000 Total energy: -203.652161 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -203.652161 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -203.658571 (E_RNA) where: Base-Base interactions energy: -137.295 where: short stacking energy: -68.757 Base-Backbone interact. energy: -0.101 local terms energy: -66.262154 where: bonds (distance) C4'-P energy: -13.583 bonds (distance) P-C4' energy: -12.376 flat angles C4'-P-C4' energy: -12.712 flat angles P-C4'-P energy: -9.701 tors. eta vs tors. theta energy: -17.889 Dist. restrs. and SS energy: 0.006 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 196 Temperature: 1.200000 Total energy: -191.007215 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -191.007215 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -191.285892 (E_RNA) where: Base-Base interactions energy: -124.466 where: short stacking energy: -63.334 Base-Backbone interact. energy: -0.017 local terms energy: -66.803103 where: bonds (distance) C4'-P energy: -13.170 bonds (distance) P-C4' energy: -11.435 flat angles C4'-P-C4' energy: -16.029 flat angles P-C4'-P energy: -9.630 tors. eta vs tors. theta energy: -16.540 Dist. restrs. and SS energy: 0.279 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 196 Temperature: 1.250000 Total energy: -181.492412 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -181.492412 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -181.545448 (E_RNA) where: Base-Base interactions energy: -115.814 where: short stacking energy: -54.668 Base-Backbone interact. energy: 0.447 local terms energy: -66.178334 where: bonds (distance) C4'-P energy: -10.876 bonds (distance) P-C4' energy: -15.559 flat angles C4'-P-C4' energy: -18.235 flat angles P-C4'-P energy: -13.241 tors. eta vs tors. theta energy: -8.268 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: 9, replica: 9 ===================================== Write number: 196 Temperature: 1.300000 Total energy: -159.635838 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -159.635838 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -159.702994 (E_RNA) where: Base-Base interactions energy: -99.299 where: short stacking energy: -49.710 Base-Backbone interact. energy: -0.190 local terms energy: -60.214645 where: bonds (distance) C4'-P energy: -12.810 bonds (distance) P-C4' energy: -9.372 flat angles C4'-P-C4' energy: -14.661 flat angles P-C4'-P energy: -13.174 tors. eta vs tors. theta energy: -10.197 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: 10, replica: 3 ===================================== Write number: 196 Temperature: 1.350000 Total energy: -160.912888 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -160.912888 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -160.919745 (E_RNA) where: Base-Base interactions energy: -101.612 where: short stacking energy: -41.667 Base-Backbone interact. energy: -0.113 local terms energy: -59.194920 where: bonds (distance) C4'-P energy: -11.982 bonds (distance) P-C4' energy: -13.620 flat angles C4'-P-C4' energy: -14.336 flat angles P-C4'-P energy: -10.336 tors. eta vs tors. theta energy: -8.921 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: 6 ===================================== Write number: 197 Temperature: 0.900000 Total energy: -246.144686 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -246.144686 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -246.494581 (E_RNA) where: Base-Base interactions energy: -160.551 where: short stacking energy: -72.702 Base-Backbone interact. energy: -0.004 local terms energy: -85.939071 where: bonds (distance) C4'-P energy: -17.683 bonds (distance) P-C4' energy: -18.662 flat angles C4'-P-C4' energy: -16.489 flat angles P-C4'-P energy: -13.170 tors. eta vs tors. theta energy: -19.935 Dist. restrs. and SS energy: 0.350 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 197 Temperature: 0.950000 Total energy: -233.597367 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -233.597367 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -233.674034 (E_RNA) where: Base-Base interactions energy: -152.968 where: short stacking energy: -70.847 Base-Backbone interact. energy: -0.164 local terms energy: -80.542391 where: bonds (distance) C4'-P energy: -16.560 bonds (distance) P-C4' energy: -14.839 flat angles C4'-P-C4' energy: -15.523 flat angles P-C4'-P energy: -10.060 tors. eta vs tors. theta energy: -23.560 Dist. restrs. and SS energy: 0.077 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 197 Temperature: 1.000000 Total energy: -211.946890 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -211.946890 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -212.027451 (E_RNA) where: Base-Base interactions energy: -140.036 where: short stacking energy: -64.358 Base-Backbone interact. energy: -0.581 local terms energy: -71.410854 where: bonds (distance) C4'-P energy: -13.782 bonds (distance) P-C4' energy: -15.723 flat angles C4'-P-C4' energy: -13.248 flat angles P-C4'-P energy: -8.753 tors. eta vs tors. theta energy: -19.904 Dist. restrs. and SS energy: 0.081 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 197 Temperature: 1.050000 Total energy: -226.404091 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -226.404091 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -226.883784 (E_RNA) where: Base-Base interactions energy: -152.666 where: short stacking energy: -62.747 Base-Backbone interact. energy: -0.445 local terms energy: -73.773179 where: bonds (distance) C4'-P energy: -11.683 bonds (distance) P-C4' energy: -15.644 flat angles C4'-P-C4' energy: -17.395 flat angles P-C4'-P energy: -12.871 tors. eta vs tors. theta energy: -16.180 Dist. restrs. and SS energy: 0.480 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 197 Temperature: 1.100000 Total energy: -227.303276 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -227.303276 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -227.303276 (E_RNA) where: Base-Base interactions energy: -145.935 where: short stacking energy: -78.819 Base-Backbone interact. energy: -0.081 local terms energy: -81.286824 where: bonds (distance) C4'-P energy: -16.001 bonds (distance) P-C4' energy: -16.484 flat angles C4'-P-C4' energy: -12.948 flat angles P-C4'-P energy: -11.261 tors. eta vs tors. theta energy: -24.593 Dist. restrs. and SS energy: 0.000 (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: 197 Temperature: 1.150000 Total energy: -195.197716 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -195.197716 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -195.433042 (E_RNA) where: Base-Base interactions energy: -125.604 where: short stacking energy: -44.847 Base-Backbone interact. energy: -0.116 local terms energy: -69.713392 where: bonds (distance) C4'-P energy: -17.347 bonds (distance) P-C4' energy: -18.778 flat angles C4'-P-C4' energy: -14.913 flat angles P-C4'-P energy: -7.316 tors. eta vs tors. theta energy: -11.360 Dist. restrs. and SS energy: 0.235 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 197 Temperature: 1.200000 Total energy: -202.241255 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -202.241255 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -202.941590 (E_RNA) where: Base-Base interactions energy: -131.535 where: short stacking energy: -59.132 Base-Backbone interact. energy: -0.107 local terms energy: -71.299400 where: bonds (distance) C4'-P energy: -12.408 bonds (distance) P-C4' energy: -15.218 flat angles C4'-P-C4' energy: -15.451 flat angles P-C4'-P energy: -10.274 tors. eta vs tors. theta energy: -17.948 Dist. restrs. and SS energy: 0.700 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 197 Temperature: 1.250000 Total energy: -160.935183 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -160.935183 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -161.130211 (E_RNA) where: Base-Base interactions energy: -94.176 where: short stacking energy: -50.286 Base-Backbone interact. energy: -0.478 local terms energy: -66.476055 where: bonds (distance) C4'-P energy: -13.618 bonds (distance) P-C4' energy: -16.425 flat angles C4'-P-C4' energy: -14.895 flat angles P-C4'-P energy: -9.953 tors. eta vs tors. theta energy: -11.585 Dist. restrs. and SS energy: 0.195 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 197 Temperature: 1.300000 Total energy: -176.230731 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -176.230731 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -176.357389 (E_RNA) where: Base-Base interactions energy: -110.097 where: short stacking energy: -50.764 Base-Backbone interact. energy: -0.398 local terms energy: -65.862209 where: bonds (distance) C4'-P energy: -15.243 bonds (distance) P-C4' energy: -17.048 flat angles C4'-P-C4' energy: -14.426 flat angles P-C4'-P energy: -7.761 tors. eta vs tors. theta energy: -11.384 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: 10, replica: 3 ===================================== Write number: 197 Temperature: 1.350000 Total energy: -152.496141 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -152.496141 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -152.732094 (E_RNA) where: Base-Base interactions energy: -100.327 where: short stacking energy: -46.334 Base-Backbone interact. energy: 0.070 local terms energy: -52.475637 where: bonds (distance) C4'-P energy: -13.762 bonds (distance) P-C4' energy: -17.178 flat angles C4'-P-C4' energy: -11.307 flat angles P-C4'-P energy: -4.580 tors. eta vs tors. theta energy: -5.648 Dist. restrs. and SS energy: 0.236 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 198 Temperature: 0.900000 Total energy: -239.605653 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -239.605653 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -239.981246 (E_RNA) where: Base-Base interactions energy: -154.930 where: short stacking energy: -60.423 Base-Backbone interact. energy: -0.393 local terms energy: -84.658202 where: bonds (distance) C4'-P energy: -16.181 bonds (distance) P-C4' energy: -16.801 flat angles C4'-P-C4' energy: -16.059 flat angles P-C4'-P energy: -13.285 tors. eta vs tors. theta energy: -22.332 Dist. restrs. and SS energy: 0.376 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 198 Temperature: 0.950000 Total energy: -237.656875 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -237.656875 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -237.948380 (E_RNA) where: Base-Base interactions energy: -159.994 where: short stacking energy: -74.644 Base-Backbone interact. energy: -0.474 local terms energy: -77.481238 where: bonds (distance) C4'-P energy: -14.812 bonds (distance) P-C4' energy: -12.852 flat angles C4'-P-C4' energy: -17.842 flat angles P-C4'-P energy: -11.507 tors. eta vs tors. theta energy: -20.468 Dist. restrs. and SS energy: 0.292 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 198 Temperature: 1.000000 Total energy: -233.713870 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -233.713870 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -234.546806 (E_RNA) where: Base-Base interactions energy: -157.308 where: short stacking energy: -69.887 Base-Backbone interact. energy: -0.504 local terms energy: -76.735250 where: bonds (distance) C4'-P energy: -15.153 bonds (distance) P-C4' energy: -17.907 flat angles C4'-P-C4' energy: -16.227 flat angles P-C4'-P energy: -10.862 tors. eta vs tors. theta energy: -16.586 Dist. restrs. and SS energy: 0.833 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 198 Temperature: 1.050000 Total energy: -225.949548 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -225.949548 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -226.095515 (E_RNA) where: Base-Base interactions energy: -148.572 where: short stacking energy: -68.631 Base-Backbone interact. energy: -0.169 local terms energy: -77.354739 where: bonds (distance) C4'-P energy: -12.734 bonds (distance) P-C4' energy: -17.122 flat angles C4'-P-C4' energy: -15.427 flat angles P-C4'-P energy: -12.781 tors. eta vs tors. theta energy: -19.291 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: 5, replica: 5 ===================================== Write number: 198 Temperature: 1.100000 Total energy: -217.542494 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -217.542494 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -218.005320 (E_RNA) where: Base-Base interactions energy: -150.523 where: short stacking energy: -65.256 Base-Backbone interact. energy: -1.251 local terms energy: -66.232032 where: bonds (distance) C4'-P energy: -12.222 bonds (distance) P-C4' energy: -8.894 flat angles C4'-P-C4' energy: -14.903 flat angles P-C4'-P energy: -11.692 tors. eta vs tors. theta energy: -18.520 Dist. restrs. and SS energy: 0.463 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 198 Temperature: 1.150000 Total energy: -185.130474 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -185.130474 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -185.163395 (E_RNA) where: Base-Base interactions energy: -125.129 where: short stacking energy: -56.694 Base-Backbone interact. energy: -0.163 local terms energy: -59.870750 where: bonds (distance) C4'-P energy: -12.077 bonds (distance) P-C4' energy: -14.799 flat angles C4'-P-C4' energy: -13.800 flat angles P-C4'-P energy: -7.286 tors. eta vs tors. theta energy: -11.909 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: 7, replica: 8 ===================================== Write number: 198 Temperature: 1.200000 Total energy: -197.011708 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -197.011708 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -197.033829 (E_RNA) where: Base-Base interactions energy: -119.778 where: short stacking energy: -59.775 Base-Backbone interact. energy: -0.163 local terms energy: -77.092834 where: bonds (distance) C4'-P energy: -15.632 bonds (distance) P-C4' energy: -16.425 flat angles C4'-P-C4' energy: -15.424 flat angles P-C4'-P energy: -7.711 tors. eta vs tors. theta energy: -21.900 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: 8, replica: 9 ===================================== Write number: 198 Temperature: 1.250000 Total energy: -165.207305 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -165.207305 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -165.287201 (E_RNA) where: Base-Base interactions energy: -110.440 where: short stacking energy: -48.758 Base-Backbone interact. energy: -0.598 local terms energy: -54.248755 where: bonds (distance) C4'-P energy: -11.884 bonds (distance) P-C4' energy: -11.204 flat angles C4'-P-C4' energy: -12.945 flat angles P-C4'-P energy: -4.937 tors. eta vs tors. theta energy: -13.279 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: 9, replica: 2 ===================================== Write number: 198 Temperature: 1.300000 Total energy: -175.006725 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -175.006725 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -175.370784 (E_RNA) where: Base-Base interactions energy: -115.065 where: short stacking energy: -52.688 Base-Backbone interact. energy: -0.041 local terms energy: -60.264528 where: bonds (distance) C4'-P energy: -15.650 bonds (distance) P-C4' energy: -8.837 flat angles C4'-P-C4' energy: -11.583 flat angles P-C4'-P energy: -8.590 tors. eta vs tors. theta energy: -15.604 Dist. restrs. and SS energy: 0.364 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 198 Temperature: 1.350000 Total energy: -167.418927 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -167.418927 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -167.657039 (E_RNA) where: Base-Base interactions energy: -110.436 where: short stacking energy: -56.267 Base-Backbone interact. energy: -0.527 local terms energy: -56.693476 where: bonds (distance) C4'-P energy: -10.708 bonds (distance) P-C4' energy: -16.196 flat angles C4'-P-C4' energy: -12.507 flat angles P-C4'-P energy: -5.974 tors. eta vs tors. theta energy: -11.309 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: 1, replica: 10 ===================================== Write number: 199 Temperature: 0.900000 Total energy: -240.589552 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -240.589552 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -240.860288 (E_RNA) where: Base-Base interactions energy: -165.396 where: short stacking energy: -68.958 Base-Backbone interact. energy: -0.324 local terms energy: -75.141184 where: bonds (distance) C4'-P energy: -13.328 bonds (distance) P-C4' energy: -14.018 flat angles C4'-P-C4' energy: -16.881 flat angles P-C4'-P energy: -10.596 tors. eta vs tors. theta energy: -20.318 Dist. restrs. and SS energy: 0.271 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 199 Temperature: 0.950000 Total energy: -243.138771 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -243.138771 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -243.316216 (E_RNA) where: Base-Base interactions energy: -161.585 where: short stacking energy: -70.051 Base-Backbone interact. energy: -1.121 local terms energy: -80.609726 where: bonds (distance) C4'-P energy: -15.285 bonds (distance) P-C4' energy: -15.834 flat angles C4'-P-C4' energy: -15.208 flat angles P-C4'-P energy: -12.338 tors. eta vs tors. theta energy: -21.945 Dist. restrs. and SS energy: 0.177 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 199 Temperature: 1.000000 Total energy: -228.285961 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -228.285961 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -228.751092 (E_RNA) where: Base-Base interactions energy: -151.326 where: short stacking energy: -66.815 Base-Backbone interact. energy: -0.082 local terms energy: -77.343415 where: bonds (distance) C4'-P energy: -13.814 bonds (distance) P-C4' energy: -14.079 flat angles C4'-P-C4' energy: -16.230 flat angles P-C4'-P energy: -13.597 tors. eta vs tors. theta energy: -19.623 Dist. restrs. and SS energy: 0.465 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 199 Temperature: 1.050000 Total energy: -219.158625 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -219.158625 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -219.742603 (E_RNA) where: Base-Base interactions energy: -141.999 where: short stacking energy: -58.880 Base-Backbone interact. energy: -1.289 local terms energy: -76.454546 where: bonds (distance) C4'-P energy: -17.712 bonds (distance) P-C4' energy: -12.530 flat angles C4'-P-C4' energy: -17.344 flat angles P-C4'-P energy: -10.250 tors. eta vs tors. theta energy: -18.619 Dist. restrs. and SS energy: 0.584 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 199 Temperature: 1.100000 Total energy: -200.969649 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -200.969649 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -201.150385 (E_RNA) where: Base-Base interactions energy: -129.717 where: short stacking energy: -56.609 Base-Backbone interact. energy: -0.658 local terms energy: -70.775362 where: bonds (distance) C4'-P energy: -14.399 bonds (distance) P-C4' energy: -18.650 flat angles C4'-P-C4' energy: -13.006 flat angles P-C4'-P energy: -11.106 tors. eta vs tors. theta energy: -13.614 Dist. restrs. and SS energy: 0.181 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 199 Temperature: 1.150000 Total energy: -189.953466 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -189.953466 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -190.216801 (E_RNA) where: Base-Base interactions energy: -126.786 where: short stacking energy: -48.402 Base-Backbone interact. energy: -0.807 local terms energy: -62.624119 where: bonds (distance) C4'-P energy: -12.110 bonds (distance) P-C4' energy: -12.176 flat angles C4'-P-C4' energy: -15.950 flat angles P-C4'-P energy: -9.170 tors. eta vs tors. theta energy: -13.218 Dist. restrs. and SS energy: 0.263 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 199 Temperature: 1.200000 Total energy: -191.691774 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -191.691774 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -191.792912 (E_RNA) where: Base-Base interactions energy: -129.032 where: short stacking energy: -61.364 Base-Backbone interact. energy: -0.133 local terms energy: -62.628089 where: bonds (distance) C4'-P energy: -14.739 bonds (distance) P-C4' energy: -8.765 flat angles C4'-P-C4' energy: -16.506 flat angles P-C4'-P energy: -9.968 tors. eta vs tors. theta energy: -12.650 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: 2 ===================================== Write number: 199 Temperature: 1.250000 Total energy: -182.416636 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -182.416636 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -182.416636 (E_RNA) where: Base-Base interactions energy: -119.032 where: short stacking energy: -47.867 Base-Backbone interact. energy: -0.357 local terms energy: -63.027927 where: bonds (distance) C4'-P energy: -16.324 bonds (distance) P-C4' energy: -14.703 flat angles C4'-P-C4' energy: -11.315 flat angles P-C4'-P energy: -10.619 tors. eta vs tors. theta energy: -10.067 Dist. restrs. and SS energy: -0.000 (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: 199 Temperature: 1.300000 Total energy: -179.469471 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -179.469471 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -179.519442 (E_RNA) where: Base-Base interactions energy: -116.886 where: short stacking energy: -49.236 Base-Backbone interact. energy: -0.244 local terms energy: -62.388823 where: bonds (distance) C4'-P energy: -11.270 bonds (distance) P-C4' energy: -17.806 flat angles C4'-P-C4' energy: -10.791 flat angles P-C4'-P energy: -10.388 tors. eta vs tors. theta energy: -12.134 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: 10, replica: 3 ===================================== Write number: 199 Temperature: 1.350000 Total energy: -154.323027 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -154.323027 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -154.399277 (E_RNA) where: Base-Base interactions energy: -97.936 where: short stacking energy: -43.071 Base-Backbone interact. energy: -0.284 local terms energy: -56.178907 where: bonds (distance) C4'-P energy: -9.596 bonds (distance) P-C4' energy: -16.477 flat angles C4'-P-C4' energy: -10.097 flat angles P-C4'-P energy: -8.918 tors. eta vs tors. theta energy: -11.091 Dist. restrs. and SS energy: 0.076 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 200 Temperature: 0.900000 Total energy: -246.470453 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -246.470453 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -246.698253 (E_RNA) where: Base-Base interactions energy: -165.112 where: short stacking energy: -70.171 Base-Backbone interact. energy: -0.320 local terms energy: -81.265480 where: bonds (distance) C4'-P energy: -14.689 bonds (distance) P-C4' energy: -17.917 flat angles C4'-P-C4' energy: -15.266 flat angles P-C4'-P energy: -11.408 tors. eta vs tors. theta energy: -21.985 Dist. restrs. and SS energy: 0.228 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 200 Temperature: 0.950000 Total energy: -222.330416 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -222.330416 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -222.368425 (E_RNA) where: Base-Base interactions energy: -144.184 where: short stacking energy: -67.393 Base-Backbone interact. energy: -0.376 local terms energy: -77.808058 where: bonds (distance) C4'-P energy: -15.099 bonds (distance) P-C4' energy: -15.374 flat angles C4'-P-C4' energy: -18.574 flat angles P-C4'-P energy: -10.590 tors. eta vs tors. theta energy: -18.172 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: 3, replica: 6 ===================================== Write number: 200 Temperature: 1.000000 Total energy: -226.640098 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -226.640098 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -226.927546 (E_RNA) where: Base-Base interactions energy: -149.648 where: short stacking energy: -59.001 Base-Backbone interact. energy: -0.200 local terms energy: -77.079870 where: bonds (distance) C4'-P energy: -15.007 bonds (distance) P-C4' energy: -17.009 flat angles C4'-P-C4' energy: -17.624 flat angles P-C4'-P energy: -12.229 tors. eta vs tors. theta energy: -15.210 Dist. restrs. and SS energy: 0.287 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 200 Temperature: 1.050000 Total energy: -225.766151 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -225.766151 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -225.814408 (E_RNA) where: Base-Base interactions energy: -149.494 where: short stacking energy: -66.044 Base-Backbone interact. energy: -0.830 local terms energy: -75.490221 where: bonds (distance) C4'-P energy: -14.994 bonds (distance) P-C4' energy: -13.292 flat angles C4'-P-C4' energy: -17.432 flat angles P-C4'-P energy: -10.702 tors. eta vs tors. theta energy: -19.069 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: 7 ===================================== Write number: 200 Temperature: 1.100000 Total energy: -206.771898 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -206.771898 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -206.839572 (E_RNA) where: Base-Base interactions energy: -131.625 where: short stacking energy: -58.634 Base-Backbone interact. energy: -0.668 local terms energy: -74.546830 where: bonds (distance) C4'-P energy: -12.843 bonds (distance) P-C4' energy: -15.209 flat angles C4'-P-C4' energy: -16.854 flat angles P-C4'-P energy: -11.286 tors. eta vs tors. theta energy: -18.354 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: 6, replica: 5 ===================================== Write number: 200 Temperature: 1.150000 Total energy: -210.962419 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -210.962419 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -211.027947 (E_RNA) where: Base-Base interactions energy: -136.242 where: short stacking energy: -62.703 Base-Backbone interact. energy: -1.458 local terms energy: -73.327424 where: bonds (distance) C4'-P energy: -14.110 bonds (distance) P-C4' energy: -12.746 flat angles C4'-P-C4' energy: -18.401 flat angles P-C4'-P energy: -9.221 tors. eta vs tors. theta energy: -18.850 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: 2 ===================================== Write number: 200 Temperature: 1.200000 Total energy: -189.633570 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -189.633570 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -189.633570 (E_RNA) where: Base-Base interactions energy: -124.030 where: short stacking energy: -59.551 Base-Backbone interact. energy: 0.312 local terms energy: -65.915706 where: bonds (distance) C4'-P energy: -14.305 bonds (distance) P-C4' energy: -14.431 flat angles C4'-P-C4' energy: -12.754 flat angles P-C4'-P energy: -10.411 tors. eta vs tors. theta energy: -14.015 Dist. restrs. and SS energy: -0.000 (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: 200 Temperature: 1.250000 Total energy: -157.064117 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -157.064117 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -157.392296 (E_RNA) where: Base-Base interactions energy: -100.313 where: short stacking energy: -46.563 Base-Backbone interact. energy: -0.006 local terms energy: -57.073410 where: bonds (distance) C4'-P energy: -13.907 bonds (distance) P-C4' energy: -13.111 flat angles C4'-P-C4' energy: -10.638 flat angles P-C4'-P energy: -3.771 tors. eta vs tors. theta energy: -15.647 Dist. restrs. and SS energy: 0.328 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 200 Temperature: 1.300000 Total energy: -160.238891 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -160.238891 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -160.238891 (E_RNA) where: Base-Base interactions energy: -102.784 where: short stacking energy: -49.491 Base-Backbone interact. energy: -0.004 local terms energy: -57.451598 where: bonds (distance) C4'-P energy: -16.208 bonds (distance) P-C4' energy: -13.826 flat angles C4'-P-C4' energy: -12.085 flat angles P-C4'-P energy: -6.539 tors. eta vs tors. theta energy: -8.793 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: 10, replica: 9 ===================================== Write number: 200 Temperature: 1.350000 Total energy: -157.465135 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -157.465135 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -157.570387 (E_RNA) where: Base-Base interactions energy: -98.090 where: short stacking energy: -50.511 Base-Backbone interact. energy: 1.450 local terms energy: -60.931216 where: bonds (distance) C4'-P energy: -10.992 bonds (distance) P-C4' energy: -15.225 flat angles C4'-P-C4' energy: -16.104 flat angles P-C4'-P energy: -8.712 tors. eta vs tors. theta energy: -9.899 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: 1, replica: 4 ===================================== Write number: 201 Temperature: 0.900000 Total energy: -245.893639 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -245.893639 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -246.559545 (E_RNA) where: Base-Base interactions energy: -164.022 where: short stacking energy: -76.733 Base-Backbone interact. energy: 0.828 local terms energy: -83.365046 where: bonds (distance) C4'-P energy: -13.705 bonds (distance) P-C4' energy: -17.084 flat angles C4'-P-C4' energy: -18.096 flat angles P-C4'-P energy: -12.146 tors. eta vs tors. theta energy: -22.334 Dist. restrs. and SS energy: 0.666 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 201 Temperature: 0.950000 Total energy: -230.766486 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -230.766486 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -231.023300 (E_RNA) where: Base-Base interactions energy: -154.064 where: short stacking energy: -70.969 Base-Backbone interact. energy: -0.837 local terms energy: -76.123133 where: bonds (distance) C4'-P energy: -17.001 bonds (distance) P-C4' energy: -17.343 flat angles C4'-P-C4' energy: -19.050 flat angles P-C4'-P energy: -6.387 tors. eta vs tors. theta energy: -16.342 Dist. restrs. and SS energy: 0.257 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 201 Temperature: 1.000000 Total energy: -214.665581 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -214.665581 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -214.665581 (E_RNA) where: Base-Base interactions energy: -140.517 where: short stacking energy: -67.847 Base-Backbone interact. energy: -0.671 local terms energy: -73.478052 where: bonds (distance) C4'-P energy: -14.311 bonds (distance) P-C4' energy: -14.599 flat angles C4'-P-C4' energy: -17.240 flat angles P-C4'-P energy: -12.004 tors. eta vs tors. theta energy: -15.324 Dist. restrs. and SS energy: 0.000 (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: 201 Temperature: 1.050000 Total energy: -209.942447 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -209.942447 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -210.375533 (E_RNA) where: Base-Base interactions energy: -132.934 where: short stacking energy: -60.089 Base-Backbone interact. energy: -0.993 local terms energy: -76.448189 where: bonds (distance) C4'-P energy: -17.969 bonds (distance) P-C4' energy: -16.397 flat angles C4'-P-C4' energy: -13.652 flat angles P-C4'-P energy: -12.375 tors. eta vs tors. theta energy: -16.055 Dist. restrs. and SS energy: 0.433 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 201 Temperature: 1.100000 Total energy: -219.691236 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -219.691236 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -219.699158 (E_RNA) where: Base-Base interactions energy: -149.949 where: short stacking energy: -77.591 Base-Backbone interact. energy: -0.021 local terms energy: -69.729636 where: bonds (distance) C4'-P energy: -6.929 bonds (distance) P-C4' energy: -15.075 flat angles C4'-P-C4' energy: -18.549 flat angles P-C4'-P energy: -8.227 tors. eta vs tors. theta energy: -20.950 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: 2 ===================================== Write number: 201 Temperature: 1.150000 Total energy: -192.022788 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -192.022788 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -192.031886 (E_RNA) where: Base-Base interactions energy: -124.520 where: short stacking energy: -63.502 Base-Backbone interact. energy: -1.410 local terms energy: -66.102007 where: bonds (distance) C4'-P energy: -13.629 bonds (distance) P-C4' energy: -14.954 flat angles C4'-P-C4' energy: -14.196 flat angles P-C4'-P energy: -9.369 tors. eta vs tors. theta energy: -13.955 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: 7, replica: 5 ===================================== Write number: 201 Temperature: 1.200000 Total energy: -199.822978 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -199.822978 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -199.923055 (E_RNA) where: Base-Base interactions energy: -140.154 where: short stacking energy: -66.183 Base-Backbone interact. energy: -0.047 local terms energy: -59.721274 where: bonds (distance) C4'-P energy: -7.946 bonds (distance) P-C4' energy: -15.193 flat angles C4'-P-C4' energy: -14.017 flat angles P-C4'-P energy: -8.453 tors. eta vs tors. theta energy: -14.112 Dist. restrs. and SS energy: 0.100 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 201 Temperature: 1.250000 Total energy: -187.588800 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -187.588800 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -187.588800 (E_RNA) where: Base-Base interactions energy: -119.301 where: short stacking energy: -52.148 Base-Backbone interact. energy: -0.125 local terms energy: -68.161929 where: bonds (distance) C4'-P energy: -14.772 bonds (distance) P-C4' energy: -17.911 flat angles C4'-P-C4' energy: -11.841 flat angles P-C4'-P energy: -12.666 tors. eta vs tors. theta energy: -10.972 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 201 Temperature: 1.300000 Total energy: -156.526075 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -156.526075 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -156.551726 (E_RNA) where: Base-Base interactions energy: -93.952 where: short stacking energy: -39.677 Base-Backbone interact. energy: -1.204 local terms energy: -61.396398 where: bonds (distance) C4'-P energy: -15.364 bonds (distance) P-C4' energy: -16.029 flat angles C4'-P-C4' energy: -16.803 flat angles P-C4'-P energy: -4.002 tors. eta vs tors. theta energy: -9.198 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: 201 Temperature: 1.350000 Total energy: -157.896075 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -157.896075 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -158.255883 (E_RNA) where: Base-Base interactions energy: -110.583 where: short stacking energy: -42.251 Base-Backbone interact. energy: -0.326 local terms energy: -47.347536 where: bonds (distance) C4'-P energy: -5.354 bonds (distance) P-C4' energy: -12.453 flat angles C4'-P-C4' energy: -10.363 flat angles P-C4'-P energy: -8.353 tors. eta vs tors. theta energy: -10.825 Dist. restrs. and SS energy: 0.360 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 202 Temperature: 0.900000 Total energy: -247.217568 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -247.217568 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -247.822453 (E_RNA) where: Base-Base interactions energy: -168.232 where: short stacking energy: -82.263 Base-Backbone interact. energy: -1.684 local terms energy: -77.905897 where: bonds (distance) C4'-P energy: -10.641 bonds (distance) P-C4' energy: -15.902 flat angles C4'-P-C4' energy: -15.913 flat angles P-C4'-P energy: -10.701 tors. eta vs tors. theta energy: -24.749 Dist. restrs. and SS energy: 0.605 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 202 Temperature: 0.950000 Total energy: -240.890898 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -240.890898 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -241.103123 (E_RNA) where: Base-Base interactions energy: -161.425 where: short stacking energy: -72.531 Base-Backbone interact. energy: -1.048 local terms energy: -78.630265 where: bonds (distance) C4'-P energy: -12.287 bonds (distance) P-C4' energy: -16.751 flat angles C4'-P-C4' energy: -16.921 flat angles P-C4'-P energy: -11.396 tors. eta vs tors. theta energy: -21.276 Dist. restrs. and SS energy: 0.212 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 202 Temperature: 1.000000 Total energy: -218.654882 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -218.654882 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -219.167494 (E_RNA) where: Base-Base interactions energy: -146.789 where: short stacking energy: -61.242 Base-Backbone interact. energy: -0.039 local terms energy: -72.339451 where: bonds (distance) C4'-P energy: -12.354 bonds (distance) P-C4' energy: -16.263 flat angles C4'-P-C4' energy: -19.315 flat angles P-C4'-P energy: -7.144 tors. eta vs tors. theta energy: -17.264 Dist. restrs. and SS energy: 0.513 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 202 Temperature: 1.050000 Total energy: -225.121586 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -225.121586 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -225.858285 (E_RNA) where: Base-Base interactions energy: -147.176 where: short stacking energy: -65.137 Base-Backbone interact. energy: -1.027 local terms energy: -77.655852 where: bonds (distance) C4'-P energy: -16.610 bonds (distance) P-C4' energy: -16.833 flat angles C4'-P-C4' energy: -13.911 flat angles P-C4'-P energy: -10.948 tors. eta vs tors. theta energy: -19.354 Dist. restrs. and SS energy: 0.737 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 202 Temperature: 1.100000 Total energy: -203.655975 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -203.655975 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -203.860866 (E_RNA) where: Base-Base interactions energy: -126.232 where: short stacking energy: -54.735 Base-Backbone interact. energy: -0.137 local terms energy: -77.491495 where: bonds (distance) C4'-P energy: -17.063 bonds (distance) P-C4' energy: -17.017 flat angles C4'-P-C4' energy: -17.634 flat angles P-C4'-P energy: -10.510 tors. eta vs tors. theta energy: -15.268 Dist. restrs. and SS energy: 0.205 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 202 Temperature: 1.150000 Total energy: -185.650665 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -185.650665 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -185.856955 (E_RNA) where: Base-Base interactions energy: -118.752 where: short stacking energy: -60.677 Base-Backbone interact. energy: 1.215 local terms energy: -68.319655 where: bonds (distance) C4'-P energy: -12.685 bonds (distance) P-C4' energy: -17.273 flat angles C4'-P-C4' energy: -13.556 flat angles P-C4'-P energy: -10.868 tors. eta vs tors. theta energy: -13.937 Dist. restrs. and SS energy: 0.206 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 202 Temperature: 1.200000 Total energy: -171.363687 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -171.363687 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -171.363687 (E_RNA) where: Base-Base interactions energy: -106.435 where: short stacking energy: -48.638 Base-Backbone interact. energy: -0.369 local terms energy: -64.559855 where: bonds (distance) C4'-P energy: -13.839 bonds (distance) P-C4' energy: -13.892 flat angles C4'-P-C4' energy: -16.616 flat angles P-C4'-P energy: -13.393 tors. eta vs tors. theta energy: -6.820 Dist. restrs. and SS energy: 0.000 (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: 202 Temperature: 1.250000 Total energy: -166.760658 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -166.760658 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -166.768636 (E_RNA) where: Base-Base interactions energy: -108.029 where: short stacking energy: -52.478 Base-Backbone interact. energy: -1.524 local terms energy: -57.215451 where: bonds (distance) C4'-P energy: -12.015 bonds (distance) P-C4' energy: -6.128 flat angles C4'-P-C4' energy: -18.481 flat angles P-C4'-P energy: -10.047 tors. eta vs tors. theta energy: -10.545 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: 9 ===================================== Write number: 202 Temperature: 1.300000 Total energy: -178.164851 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -178.164851 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -178.174668 (E_RNA) where: Base-Base interactions energy: -114.871 where: short stacking energy: -54.511 Base-Backbone interact. energy: -0.502 local terms energy: -62.802518 where: bonds (distance) C4'-P energy: -10.801 bonds (distance) P-C4' energy: -16.161 flat angles C4'-P-C4' energy: -15.864 flat angles P-C4'-P energy: -7.228 tors. eta vs tors. theta energy: -12.749 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: 8 ===================================== Write number: 202 Temperature: 1.350000 Total energy: -160.924683 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -160.924683 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -161.074885 (E_RNA) where: Base-Base interactions energy: -100.469 where: short stacking energy: -43.073 Base-Backbone interact. energy: 4.457 local terms energy: -65.063131 where: bonds (distance) C4'-P energy: -12.844 bonds (distance) P-C4' energy: -18.253 flat angles C4'-P-C4' energy: -15.457 flat angles P-C4'-P energy: -9.964 tors. eta vs tors. theta energy: -8.545 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: 4 ===================================== Write number: 203 Temperature: 0.900000 Total energy: -246.379294 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -246.379294 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -246.756214 (E_RNA) where: Base-Base interactions energy: -161.617 where: short stacking energy: -83.764 Base-Backbone interact. energy: -0.604 local terms energy: -84.535843 where: bonds (distance) C4'-P energy: -14.095 bonds (distance) P-C4' energy: -16.557 flat angles C4'-P-C4' energy: -17.625 flat angles P-C4'-P energy: -11.635 tors. eta vs tors. theta energy: -24.624 Dist. restrs. and SS energy: 0.377 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 203 Temperature: 0.950000 Total energy: -243.030688 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -243.030688 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -243.064705 (E_RNA) where: Base-Base interactions energy: -163.338 where: short stacking energy: -69.453 Base-Backbone interact. energy: -0.317 local terms energy: -79.409852 where: bonds (distance) C4'-P energy: -19.189 bonds (distance) P-C4' energy: -11.178 flat angles C4'-P-C4' energy: -14.024 flat angles P-C4'-P energy: -11.049 tors. eta vs tors. theta energy: -23.970 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: 10 ===================================== Write number: 203 Temperature: 1.000000 Total energy: -215.748077 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -215.748077 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -216.014452 (E_RNA) where: Base-Base interactions energy: -140.349 where: short stacking energy: -69.880 Base-Backbone interact. energy: -1.828 local terms energy: -73.837624 where: bonds (distance) C4'-P energy: -15.596 bonds (distance) P-C4' energy: -15.225 flat angles C4'-P-C4' energy: -18.158 flat angles P-C4'-P energy: -8.096 tors. eta vs tors. theta energy: -16.762 Dist. restrs. and SS energy: 0.266 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 203 Temperature: 1.050000 Total energy: -210.450533 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -210.450533 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -211.514863 (E_RNA) where: Base-Base interactions energy: -131.700 where: short stacking energy: -64.681 Base-Backbone interact. energy: -0.138 local terms energy: -79.676844 where: bonds (distance) C4'-P energy: -16.193 bonds (distance) P-C4' energy: -15.181 flat angles C4'-P-C4' energy: -17.817 flat angles P-C4'-P energy: -10.944 tors. eta vs tors. theta energy: -19.543 Dist. restrs. and SS energy: 1.064 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 203 Temperature: 1.100000 Total energy: -199.467339 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -199.467339 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -199.547359 (E_RNA) where: Base-Base interactions energy: -132.230 where: short stacking energy: -66.227 Base-Backbone interact. energy: -0.074 local terms energy: -67.243057 where: bonds (distance) C4'-P energy: -9.435 bonds (distance) P-C4' energy: -14.803 flat angles C4'-P-C4' energy: -16.917 flat angles P-C4'-P energy: -12.977 tors. eta vs tors. theta energy: -13.111 Dist. restrs. and SS energy: 0.080 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 203 Temperature: 1.150000 Total energy: -201.396971 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -201.396971 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -201.815969 (E_RNA) where: Base-Base interactions energy: -122.629 where: short stacking energy: -66.913 Base-Backbone interact. energy: -0.014 local terms energy: -79.173559 where: bonds (distance) C4'-P energy: -12.765 bonds (distance) P-C4' energy: -18.883 flat angles C4'-P-C4' energy: -13.128 flat angles P-C4'-P energy: -11.852 tors. eta vs tors. theta energy: -22.546 Dist. restrs. and SS energy: 0.419 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 203 Temperature: 1.200000 Total energy: -173.285601 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -173.285601 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -173.350399 (E_RNA) where: Base-Base interactions energy: -115.795 where: short stacking energy: -51.488 Base-Backbone interact. energy: 0.167 local terms energy: -57.723082 where: bonds (distance) C4'-P energy: -15.252 bonds (distance) P-C4' energy: -13.123 flat angles C4'-P-C4' energy: -7.495 flat angles P-C4'-P energy: -10.448 tors. eta vs tors. theta energy: -11.405 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: 203 Temperature: 1.250000 Total energy: -180.176872 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -180.176872 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -180.321010 (E_RNA) where: Base-Base interactions energy: -119.557 where: short stacking energy: -44.669 Base-Backbone interact. energy: 0.476 local terms energy: -61.239567 where: bonds (distance) C4'-P energy: -13.591 bonds (distance) P-C4' energy: -15.396 flat angles C4'-P-C4' energy: -11.866 flat angles P-C4'-P energy: -11.572 tors. eta vs tors. theta energy: -8.815 Dist. restrs. and SS energy: 0.144 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 203 Temperature: 1.300000 Total energy: -156.202608 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -156.202608 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -156.343735 (E_RNA) where: Base-Base interactions energy: -100.034 where: short stacking energy: -37.364 Base-Backbone interact. energy: -1.057 local terms energy: -55.252195 where: bonds (distance) C4'-P energy: -18.245 bonds (distance) P-C4' energy: -14.045 flat angles C4'-P-C4' energy: -5.465 flat angles P-C4'-P energy: -11.910 tors. eta vs tors. theta energy: -5.587 Dist. restrs. and SS energy: 0.141 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 203 Temperature: 1.350000 Total energy: -167.188480 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -167.188480 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -167.251908 (E_RNA) where: Base-Base interactions energy: -106.861 where: short stacking energy: -49.449 Base-Backbone interact. energy: 0.294 local terms energy: -60.684743 where: bonds (distance) C4'-P energy: -11.241 bonds (distance) P-C4' energy: -12.883 flat angles C4'-P-C4' energy: -16.491 flat angles P-C4'-P energy: -9.202 tors. eta vs tors. theta energy: -10.868 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: 1, replica: 6 ===================================== Write number: 204 Temperature: 0.900000 Total energy: -243.026307 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -243.026307 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -243.158223 (E_RNA) where: Base-Base interactions energy: -160.887 where: short stacking energy: -74.892 Base-Backbone interact. energy: -0.037 local terms energy: -82.234160 where: bonds (distance) C4'-P energy: -14.507 bonds (distance) P-C4' energy: -14.505 flat angles C4'-P-C4' energy: -18.447 flat angles P-C4'-P energy: -13.634 tors. eta vs tors. theta energy: -21.141 Dist. restrs. and SS energy: 0.132 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 204 Temperature: 0.950000 Total energy: -236.251051 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -236.251051 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -236.417849 (E_RNA) where: Base-Base interactions energy: -153.760 where: short stacking energy: -72.255 Base-Backbone interact. energy: -2.050 local terms energy: -80.607896 where: bonds (distance) C4'-P energy: -16.068 bonds (distance) P-C4' energy: -17.267 flat angles C4'-P-C4' energy: -16.625 flat angles P-C4'-P energy: -9.890 tors. eta vs tors. theta energy: -20.759 Dist. restrs. and SS energy: 0.167 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 204 Temperature: 1.000000 Total energy: -214.021373 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -214.021373 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -214.064157 (E_RNA) where: Base-Base interactions energy: -143.852 where: short stacking energy: -65.630 Base-Backbone interact. energy: -0.038 local terms energy: -70.174105 where: bonds (distance) C4'-P energy: -15.385 bonds (distance) P-C4' energy: -14.554 flat angles C4'-P-C4' energy: -13.777 flat angles P-C4'-P energy: -9.778 tors. eta vs tors. theta energy: -16.680 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: 10 ===================================== Write number: 204 Temperature: 1.050000 Total energy: -206.239612 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -206.239612 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -206.574166 (E_RNA) where: Base-Base interactions energy: -132.189 where: short stacking energy: -63.237 Base-Backbone interact. energy: -0.635 local terms energy: -73.750812 where: bonds (distance) C4'-P energy: -15.800 bonds (distance) P-C4' energy: -14.331 flat angles C4'-P-C4' energy: -19.235 flat angles P-C4'-P energy: -8.791 tors. eta vs tors. theta energy: -15.593 Dist. restrs. and SS energy: 0.335 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 204 Temperature: 1.100000 Total energy: -214.894239 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -214.894239 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -214.941422 (E_RNA) where: Base-Base interactions energy: -142.105 where: short stacking energy: -66.622 Base-Backbone interact. energy: -0.106 local terms energy: -72.730736 where: bonds (distance) C4'-P energy: -14.909 bonds (distance) P-C4' energy: -14.030 flat angles C4'-P-C4' energy: -13.512 flat angles P-C4'-P energy: -7.424 tors. eta vs tors. theta energy: -22.856 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: 6, replica: 3 ===================================== Write number: 204 Temperature: 1.150000 Total energy: -166.232519 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -166.232519 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -166.273032 (E_RNA) where: Base-Base interactions energy: -108.702 where: short stacking energy: -55.784 Base-Backbone interact. energy: -0.023 local terms energy: -57.548084 where: bonds (distance) C4'-P energy: -11.095 bonds (distance) P-C4' energy: -17.868 flat angles C4'-P-C4' energy: -14.723 flat angles P-C4'-P energy: -3.009 tors. eta vs tors. theta energy: -10.852 Dist. restrs. and SS energy: 0.041 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 204 Temperature: 1.200000 Total energy: -192.153722 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -192.153722 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -192.235948 (E_RNA) where: Base-Base interactions energy: -126.051 where: short stacking energy: -51.199 Base-Backbone interact. energy: -0.018 local terms energy: -66.167121 where: bonds (distance) C4'-P energy: -11.206 bonds (distance) P-C4' energy: -15.713 flat angles C4'-P-C4' energy: -14.494 flat angles P-C4'-P energy: -9.258 tors. eta vs tors. theta energy: -15.496 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: 2 ===================================== Write number: 204 Temperature: 1.250000 Total energy: -164.313104 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -164.313104 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -164.527797 (E_RNA) where: Base-Base interactions energy: -112.485 where: short stacking energy: -48.693 Base-Backbone interact. energy: -0.709 local terms energy: -51.334515 where: bonds (distance) C4'-P energy: -8.777 bonds (distance) P-C4' energy: -14.586 flat angles C4'-P-C4' energy: -13.932 flat angles P-C4'-P energy: -4.611 tors. eta vs tors. theta energy: -9.430 Dist. restrs. and SS energy: 0.215 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 204 Temperature: 1.300000 Total energy: -163.081666 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -163.081666 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -163.136629 (E_RNA) where: Base-Base interactions energy: -97.495 where: short stacking energy: -46.847 Base-Backbone interact. energy: -0.111 local terms energy: -65.531082 where: bonds (distance) C4'-P energy: -13.841 bonds (distance) P-C4' energy: -15.745 flat angles C4'-P-C4' energy: -14.739 flat angles P-C4'-P energy: -11.159 tors. eta vs tors. theta energy: -10.047 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: 8 ===================================== Write number: 204 Temperature: 1.350000 Total energy: -157.190865 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -157.190865 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -157.220930 (E_RNA) where: Base-Base interactions energy: -97.504 where: short stacking energy: -54.020 Base-Backbone interact. energy: -0.004 local terms energy: -59.712342 where: bonds (distance) C4'-P energy: -13.051 bonds (distance) P-C4' energy: -9.775 flat angles C4'-P-C4' energy: -14.314 flat angles P-C4'-P energy: -6.147 tors. eta vs tors. theta energy: -16.426 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: 1, replica: 6 ===================================== Write number: 205 Temperature: 0.900000 Total energy: -236.227287 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -236.227287 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -236.525727 (E_RNA) where: Base-Base interactions energy: -162.329 where: short stacking energy: -75.366 Base-Backbone interact. energy: -0.860 local terms energy: -73.336675 where: bonds (distance) C4'-P energy: -12.989 bonds (distance) P-C4' energy: -11.384 flat angles C4'-P-C4' energy: -17.196 flat angles P-C4'-P energy: -12.462 tors. eta vs tors. theta energy: -19.305 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: 2, replica: 4 ===================================== Write number: 205 Temperature: 0.950000 Total energy: -245.793563 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -245.793563 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -246.071497 (E_RNA) where: Base-Base interactions energy: -167.548 where: short stacking energy: -78.532 Base-Backbone interact. energy: -0.098 local terms energy: -78.425020 where: bonds (distance) C4'-P energy: -14.805 bonds (distance) P-C4' energy: -18.158 flat angles C4'-P-C4' energy: -16.745 flat angles P-C4'-P energy: -6.333 tors. eta vs tors. theta energy: -22.385 Dist. restrs. and SS energy: 0.278 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 205 Temperature: 1.000000 Total energy: -216.008750 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -216.008750 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -216.535641 (E_RNA) where: Base-Base interactions energy: -143.250 where: short stacking energy: -67.550 Base-Backbone interact. energy: -0.576 local terms energy: -72.709044 where: bonds (distance) C4'-P energy: -12.445 bonds (distance) P-C4' energy: -15.395 flat angles C4'-P-C4' energy: -13.615 flat angles P-C4'-P energy: -12.157 tors. eta vs tors. theta energy: -19.097 Dist. restrs. and SS energy: 0.527 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 205 Temperature: 1.050000 Total energy: -178.920544 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -178.920544 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -178.966921 (E_RNA) where: Base-Base interactions energy: -116.031 where: short stacking energy: -58.500 Base-Backbone interact. energy: -1.149 local terms energy: -61.787036 where: bonds (distance) C4'-P energy: -10.681 bonds (distance) P-C4' energy: -15.855 flat angles C4'-P-C4' energy: -16.001 flat angles P-C4'-P energy: -10.052 tors. eta vs tors. theta energy: -9.198 Dist. restrs. and SS energy: 0.046 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 205 Temperature: 1.100000 Total energy: -203.139694 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -203.139694 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -203.254287 (E_RNA) where: Base-Base interactions energy: -134.384 where: short stacking energy: -71.131 Base-Backbone interact. energy: -0.025 local terms energy: -68.844905 where: bonds (distance) C4'-P energy: -16.841 bonds (distance) P-C4' energy: -11.033 flat angles C4'-P-C4' energy: -9.768 flat angles P-C4'-P energy: -10.685 tors. eta vs tors. theta energy: -20.518 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: 9 ===================================== Write number: 205 Temperature: 1.150000 Total energy: -172.225474 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -172.225474 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -172.559530 (E_RNA) where: Base-Base interactions energy: -104.540 where: short stacking energy: -54.728 Base-Backbone interact. energy: -0.009 local terms energy: -68.010665 where: bonds (distance) C4'-P energy: -12.641 bonds (distance) P-C4' energy: -18.315 flat angles C4'-P-C4' energy: -14.992 flat angles P-C4'-P energy: -6.996 tors. eta vs tors. theta energy: -15.065 Dist. restrs. and SS energy: 0.334 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 205 Temperature: 1.200000 Total energy: -173.662454 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -173.662454 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -173.705704 (E_RNA) where: Base-Base interactions energy: -111.876 where: short stacking energy: -52.745 Base-Backbone interact. energy: -0.169 local terms energy: -61.660356 where: bonds (distance) C4'-P energy: -17.008 bonds (distance) P-C4' energy: -10.732 flat angles C4'-P-C4' energy: -14.505 flat angles P-C4'-P energy: -3.672 tors. eta vs tors. theta energy: -15.744 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: 8, replica: 5 ===================================== Write number: 205 Temperature: 1.250000 Total energy: -182.573481 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -182.573481 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -182.757031 (E_RNA) where: Base-Base interactions energy: -124.927 where: short stacking energy: -48.059 Base-Backbone interact. energy: -0.633 local terms energy: -57.197181 where: bonds (distance) C4'-P energy: -10.888 bonds (distance) P-C4' energy: -15.301 flat angles C4'-P-C4' energy: -7.855 flat angles P-C4'-P energy: -10.098 tors. eta vs tors. theta energy: -13.056 Dist. restrs. and SS energy: 0.184 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 205 Temperature: 1.300000 Total energy: -185.310278 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -185.310278 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -185.600266 (E_RNA) where: Base-Base interactions energy: -122.964 where: short stacking energy: -56.476 Base-Backbone interact. energy: -0.013 local terms energy: -62.622451 where: bonds (distance) C4'-P energy: -9.231 bonds (distance) P-C4' energy: -14.476 flat angles C4'-P-C4' energy: -16.463 flat angles P-C4'-P energy: -7.206 tors. eta vs tors. theta energy: -15.247 Dist. restrs. and SS energy: 0.290 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 205 Temperature: 1.350000 Total energy: -142.850168 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -142.850168 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -142.890721 (E_RNA) where: Base-Base interactions energy: -88.944 where: short stacking energy: -43.107 Base-Backbone interact. energy: 2.115 local terms energy: -56.061517 where: bonds (distance) C4'-P energy: -12.797 bonds (distance) P-C4' energy: -14.385 flat angles C4'-P-C4' energy: -11.087 flat angles P-C4'-P energy: -7.270 tors. eta vs tors. theta energy: -10.523 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: 4 ===================================== Write number: 206 Temperature: 0.900000 Total energy: -239.148250 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -239.148250 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -239.601623 (E_RNA) where: Base-Base interactions energy: -166.005 where: short stacking energy: -73.271 Base-Backbone interact. energy: 0.642 local terms energy: -74.238038 where: bonds (distance) C4'-P energy: -15.272 bonds (distance) P-C4' energy: -12.525 flat angles C4'-P-C4' energy: -14.932 flat angles P-C4'-P energy: -11.702 tors. eta vs tors. theta energy: -19.806 Dist. restrs. and SS energy: 0.453 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 206 Temperature: 0.950000 Total energy: -236.473092 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -236.473092 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -236.885060 (E_RNA) where: Base-Base interactions energy: -158.395 where: short stacking energy: -68.603 Base-Backbone interact. energy: -0.321 local terms energy: -78.168572 where: bonds (distance) C4'-P energy: -14.925 bonds (distance) P-C4' energy: -16.282 flat angles C4'-P-C4' energy: -17.079 flat angles P-C4'-P energy: -11.187 tors. eta vs tors. theta energy: -18.696 Dist. restrs. and SS energy: 0.412 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 206 Temperature: 1.000000 Total energy: -212.474919 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -212.474919 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -212.480456 (E_RNA) where: Base-Base interactions energy: -130.458 where: short stacking energy: -57.098 Base-Backbone interact. energy: -0.733 local terms energy: -81.289687 where: bonds (distance) C4'-P energy: -15.145 bonds (distance) P-C4' energy: -14.864 flat angles C4'-P-C4' energy: -17.104 flat angles P-C4'-P energy: -14.572 tors. eta vs tors. theta energy: -19.606 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: 1 ===================================== Write number: 206 Temperature: 1.050000 Total energy: -185.491753 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -185.491753 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -185.506891 (E_RNA) where: Base-Base interactions energy: -123.631 where: short stacking energy: -55.480 Base-Backbone interact. energy: 2.930 local terms energy: -64.806201 where: bonds (distance) C4'-P energy: -9.663 bonds (distance) P-C4' energy: -17.512 flat angles C4'-P-C4' energy: -18.657 flat angles P-C4'-P energy: -6.055 tors. eta vs tors. theta energy: -12.919 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: 10 ===================================== Write number: 206 Temperature: 1.100000 Total energy: -186.573254 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -186.573254 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -186.599327 (E_RNA) where: Base-Base interactions energy: -118.198 where: short stacking energy: -53.886 Base-Backbone interact. energy: -0.198 local terms energy: -68.203277 where: bonds (distance) C4'-P energy: -14.660 bonds (distance) P-C4' energy: -15.011 flat angles C4'-P-C4' energy: -14.405 flat angles P-C4'-P energy: -12.383 tors. eta vs tors. theta energy: -11.744 Dist. restrs. and SS energy: 0.026 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 206 Temperature: 1.150000 Total energy: -177.054539 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -177.054539 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -177.055414 (E_RNA) where: Base-Base interactions energy: -110.994 where: short stacking energy: -51.093 Base-Backbone interact. energy: 0.874 local terms energy: -66.935575 where: bonds (distance) C4'-P energy: -14.214 bonds (distance) P-C4' energy: -15.288 flat angles C4'-P-C4' energy: -17.503 flat angles P-C4'-P energy: -9.346 tors. eta vs tors. theta energy: -10.585 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: 5 ===================================== Write number: 206 Temperature: 1.200000 Total energy: -214.152138 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -214.152138 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -214.187720 (E_RNA) where: Base-Base interactions energy: -146.750 where: short stacking energy: -61.010 Base-Backbone interact. energy: -0.580 local terms energy: -66.858121 where: bonds (distance) C4'-P energy: -9.453 bonds (distance) P-C4' energy: -12.171 flat angles C4'-P-C4' energy: -15.732 flat angles P-C4'-P energy: -12.008 tors. eta vs tors. theta energy: -17.494 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: 3 ===================================== Write number: 206 Temperature: 1.250000 Total energy: -164.181581 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -164.181581 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -164.635621 (E_RNA) where: Base-Base interactions energy: -110.556 where: short stacking energy: -48.043 Base-Backbone interact. energy: -0.261 local terms energy: -53.818905 where: bonds (distance) C4'-P energy: -16.498 bonds (distance) P-C4' energy: -11.470 flat angles C4'-P-C4' energy: -7.885 flat angles P-C4'-P energy: -9.961 tors. eta vs tors. theta energy: -8.005 Dist. restrs. and SS energy: 0.454 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 206 Temperature: 1.300000 Total energy: -202.632479 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -202.632479 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -202.740565 (E_RNA) where: Base-Base interactions energy: -133.115 where: short stacking energy: -66.122 Base-Backbone interact. energy: -0.011 local terms energy: -69.615181 where: bonds (distance) C4'-P energy: -11.713 bonds (distance) P-C4' energy: -17.563 flat angles C4'-P-C4' energy: -13.355 flat angles P-C4'-P energy: -7.176 tors. eta vs tors. theta energy: -19.809 Dist. restrs. and SS energy: 0.108 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 206 Temperature: 1.350000 Total energy: -161.048010 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -161.048010 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -161.453408 (E_RNA) where: Base-Base interactions energy: -92.964 where: short stacking energy: -40.266 Base-Backbone interact. energy: -1.142 local terms energy: -67.347474 where: bonds (distance) C4'-P energy: -17.641 bonds (distance) P-C4' energy: -17.082 flat angles C4'-P-C4' energy: -16.995 flat angles P-C4'-P energy: -6.769 tors. eta vs tors. theta energy: -8.860 Dist. restrs. and SS energy: 0.405 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 207 Temperature: 0.900000 Total energy: -236.729158 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -236.729158 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -237.461940 (E_RNA) where: Base-Base interactions energy: -160.474 where: short stacking energy: -67.994 Base-Backbone interact. energy: -0.070 local terms energy: -76.917707 where: bonds (distance) C4'-P energy: -14.080 bonds (distance) P-C4' energy: -13.994 flat angles C4'-P-C4' energy: -15.065 flat angles P-C4'-P energy: -16.333 tors. eta vs tors. theta energy: -17.445 Dist. restrs. and SS energy: 0.733 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 207 Temperature: 0.950000 Total energy: -231.097898 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -231.097898 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -231.253705 (E_RNA) where: Base-Base interactions energy: -153.675 where: short stacking energy: -59.764 Base-Backbone interact. energy: 0.362 local terms energy: -77.940473 where: bonds (distance) C4'-P energy: -12.988 bonds (distance) P-C4' energy: -16.299 flat angles C4'-P-C4' energy: -18.536 flat angles P-C4'-P energy: -12.075 tors. eta vs tors. theta energy: -18.042 Dist. restrs. and SS energy: 0.156 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 207 Temperature: 1.000000 Total energy: -206.576247 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -206.576247 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -206.594988 (E_RNA) where: Base-Base interactions energy: -130.167 where: short stacking energy: -63.999 Base-Backbone interact. energy: 0.393 local terms energy: -76.820677 where: bonds (distance) C4'-P energy: -11.593 bonds (distance) P-C4' energy: -17.058 flat angles C4'-P-C4' energy: -17.041 flat angles P-C4'-P energy: -14.288 tors. eta vs tors. theta energy: -16.841 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: 10 ===================================== Write number: 207 Temperature: 1.050000 Total energy: -202.526312 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -202.526312 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -203.021151 (E_RNA) where: Base-Base interactions energy: -135.113 where: short stacking energy: -56.553 Base-Backbone interact. energy: -0.001 local terms energy: -67.906561 where: bonds (distance) C4'-P energy: -15.153 bonds (distance) P-C4' energy: -13.307 flat angles C4'-P-C4' energy: -12.035 flat angles P-C4'-P energy: -12.180 tors. eta vs tors. theta energy: -15.232 Dist. restrs. and SS energy: 0.495 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 207 Temperature: 1.100000 Total energy: -180.505131 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -180.505131 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -180.508949 (E_RNA) where: Base-Base interactions energy: -110.175 where: short stacking energy: -45.666 Base-Backbone interact. energy: -0.508 local terms energy: -69.825500 where: bonds (distance) C4'-P energy: -16.288 bonds (distance) P-C4' energy: -18.221 flat angles C4'-P-C4' energy: -14.071 flat angles P-C4'-P energy: -11.849 tors. eta vs tors. theta energy: -9.396 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: 207 Temperature: 1.150000 Total energy: -204.560307 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -204.560307 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -204.560307 (E_RNA) where: Base-Base interactions energy: -133.315 where: short stacking energy: -64.693 Base-Backbone interact. energy: -0.959 local terms energy: -70.286404 where: bonds (distance) C4'-P energy: -14.283 bonds (distance) P-C4' energy: -12.076 flat angles C4'-P-C4' energy: -14.751 flat angles P-C4'-P energy: -11.765 tors. eta vs tors. theta energy: -17.412 Dist. restrs. and SS energy: 0.000 (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: 207 Temperature: 1.200000 Total energy: -194.525759 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -194.525759 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -194.525759 (E_RNA) where: Base-Base interactions energy: -130.990 where: short stacking energy: -60.040 Base-Backbone interact. energy: 1.097 local terms energy: -64.633166 where: bonds (distance) C4'-P energy: -16.590 bonds (distance) P-C4' energy: -15.449 flat angles C4'-P-C4' energy: -6.926 flat angles P-C4'-P energy: -10.842 tors. eta vs tors. theta energy: -14.826 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 207 Temperature: 1.250000 Total energy: -161.832863 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -161.832863 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -161.921401 (E_RNA) where: Base-Base interactions energy: -104.545 where: short stacking energy: -41.651 Base-Backbone interact. energy: -0.197 local terms energy: -57.179325 where: bonds (distance) C4'-P energy: -16.238 bonds (distance) P-C4' energy: -15.396 flat angles C4'-P-C4' energy: -10.811 flat angles P-C4'-P energy: -6.795 tors. eta vs tors. theta energy: -7.940 Dist. restrs. and SS energy: 0.089 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 207 Temperature: 1.300000 Total energy: -150.186475 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -150.186475 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -150.264439 (E_RNA) where: Base-Base interactions energy: -93.886 where: short stacking energy: -46.784 Base-Backbone interact. energy: -0.067 local terms energy: -56.310626 where: bonds (distance) C4'-P energy: -11.279 bonds (distance) P-C4' energy: -17.263 flat angles C4'-P-C4' energy: -9.897 flat angles P-C4'-P energy: -9.473 tors. eta vs tors. theta energy: -8.398 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: 10, replica: 8 ===================================== Write number: 207 Temperature: 1.350000 Total energy: -152.264489 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -152.264489 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -152.280687 (E_RNA) where: Base-Base interactions energy: -94.433 where: short stacking energy: -42.612 Base-Backbone interact. energy: -0.036 local terms energy: -57.811771 where: bonds (distance) C4'-P energy: -10.454 bonds (distance) P-C4' energy: -15.727 flat angles C4'-P-C4' energy: -14.433 flat angles P-C4'-P energy: -5.871 tors. eta vs tors. theta energy: -11.327 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: 208 Temperature: 0.900000 Total energy: -250.296590 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -250.296590 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -250.633028 (E_RNA) where: Base-Base interactions energy: -170.228 where: short stacking energy: -69.349 Base-Backbone interact. energy: -0.091 local terms energy: -80.314851 where: bonds (distance) C4'-P energy: -14.536 bonds (distance) P-C4' energy: -17.622 flat angles C4'-P-C4' energy: -16.553 flat angles P-C4'-P energy: -11.662 tors. eta vs tors. theta energy: -19.941 Dist. restrs. and SS energy: 0.336 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 208 Temperature: 0.950000 Total energy: -244.967162 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -244.967162 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -245.544790 (E_RNA) where: Base-Base interactions energy: -162.671 where: short stacking energy: -75.315 Base-Backbone interact. energy: 0.013 local terms energy: -82.887694 where: bonds (distance) C4'-P energy: -15.720 bonds (distance) P-C4' energy: -16.442 flat angles C4'-P-C4' energy: -15.761 flat angles P-C4'-P energy: -11.180 tors. eta vs tors. theta energy: -23.784 Dist. restrs. and SS energy: 0.578 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 208 Temperature: 1.000000 Total energy: -207.181808 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -207.181808 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -207.197759 (E_RNA) where: Base-Base interactions energy: -128.133 where: short stacking energy: -63.471 Base-Backbone interact. energy: -0.235 local terms energy: -78.830109 where: bonds (distance) C4'-P energy: -19.073 bonds (distance) P-C4' energy: -15.328 flat angles C4'-P-C4' energy: -16.528 flat angles P-C4'-P energy: -11.421 tors. eta vs tors. theta energy: -16.481 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: 10 ===================================== Write number: 208 Temperature: 1.050000 Total energy: -209.371287 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -209.371287 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -209.406564 (E_RNA) where: Base-Base interactions energy: -131.718 where: short stacking energy: -57.356 Base-Backbone interact. energy: -0.235 local terms energy: -77.453717 where: bonds (distance) C4'-P energy: -14.320 bonds (distance) P-C4' energy: -15.681 flat angles C4'-P-C4' energy: -19.157 flat angles P-C4'-P energy: -12.187 tors. eta vs tors. theta energy: -16.108 Dist. restrs. and SS energy: 0.035 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 208 Temperature: 1.100000 Total energy: -212.772174 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -212.772174 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -212.827292 (E_RNA) where: Base-Base interactions energy: -139.149 where: short stacking energy: -60.665 Base-Backbone interact. energy: -0.609 local terms energy: -73.068408 where: bonds (distance) C4'-P energy: -9.333 bonds (distance) P-C4' energy: -15.607 flat angles C4'-P-C4' energy: -17.482 flat angles P-C4'-P energy: -13.878 tors. eta vs tors. theta energy: -16.768 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: 6, replica: 1 ===================================== Write number: 208 Temperature: 1.150000 Total energy: -175.813585 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -175.813585 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -176.393513 (E_RNA) where: Base-Base interactions energy: -112.040 where: short stacking energy: -49.287 Base-Backbone interact. energy: -0.224 local terms energy: -64.129362 where: bonds (distance) C4'-P energy: -12.344 bonds (distance) P-C4' energy: -14.782 flat angles C4'-P-C4' energy: -15.541 flat angles P-C4'-P energy: -5.516 tors. eta vs tors. theta energy: -15.946 Dist. restrs. and SS energy: 0.580 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 208 Temperature: 1.200000 Total energy: -194.947951 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -194.947951 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -195.055465 (E_RNA) where: Base-Base interactions energy: -123.352 where: short stacking energy: -53.755 Base-Backbone interact. energy: -0.014 local terms energy: -71.690104 where: bonds (distance) C4'-P energy: -14.805 bonds (distance) P-C4' energy: -16.371 flat angles C4'-P-C4' energy: -15.052 flat angles P-C4'-P energy: -12.382 tors. eta vs tors. theta energy: -13.081 Dist. restrs. and SS energy: 0.108 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 208 Temperature: 1.250000 Total energy: -170.646231 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -170.646231 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -170.690014 (E_RNA) where: Base-Base interactions energy: -99.549 where: short stacking energy: -46.787 Base-Backbone interact. energy: 0.794 local terms energy: -71.935262 where: bonds (distance) C4'-P energy: -14.838 bonds (distance) P-C4' energy: -15.772 flat angles C4'-P-C4' energy: -14.351 flat angles P-C4'-P energy: -11.663 tors. eta vs tors. theta energy: -15.311 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: 8 ===================================== Write number: 208 Temperature: 1.300000 Total energy: -160.177894 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -160.177894 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -160.243528 (E_RNA) where: Base-Base interactions energy: -98.401 where: short stacking energy: -37.102 Base-Backbone interact. energy: -0.201 local terms energy: -61.641288 where: bonds (distance) C4'-P energy: -10.968 bonds (distance) P-C4' energy: -17.950 flat angles C4'-P-C4' energy: -14.592 flat angles P-C4'-P energy: -10.573 tors. eta vs tors. theta energy: -7.558 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: 3 ===================================== Write number: 208 Temperature: 1.350000 Total energy: -166.444289 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -166.444289 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -166.514881 (E_RNA) where: Base-Base interactions energy: -101.049 where: short stacking energy: -47.399 Base-Backbone interact. energy: -0.436 local terms energy: -65.029998 where: bonds (distance) C4'-P energy: -11.505 bonds (distance) P-C4' energy: -13.407 flat angles C4'-P-C4' energy: -14.735 flat angles P-C4'-P energy: -12.171 tors. eta vs tors. theta energy: -13.212 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: 1, replica: 4 ===================================== Write number: 209 Temperature: 0.900000 Total energy: -242.089555 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -242.089555 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -242.170491 (E_RNA) where: Base-Base interactions energy: -158.694 where: short stacking energy: -71.699 Base-Backbone interact. energy: -0.323 local terms energy: -83.154005 where: bonds (distance) C4'-P energy: -16.742 bonds (distance) P-C4' energy: -12.999 flat angles C4'-P-C4' energy: -17.030 flat angles P-C4'-P energy: -14.046 tors. eta vs tors. theta energy: -22.336 Dist. restrs. and SS energy: 0.081 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 209 Temperature: 0.950000 Total energy: -250.097600 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -250.097600 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -250.327848 (E_RNA) where: Base-Base interactions energy: -163.685 where: short stacking energy: -76.004 Base-Backbone interact. energy: -0.190 local terms energy: -86.452347 where: bonds (distance) C4'-P energy: -18.042 bonds (distance) P-C4' energy: -16.868 flat angles C4'-P-C4' energy: -17.119 flat angles P-C4'-P energy: -13.340 tors. eta vs tors. theta energy: -21.083 Dist. restrs. and SS energy: 0.230 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 209 Temperature: 1.000000 Total energy: -203.642064 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -203.642064 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -203.704809 (E_RNA) where: Base-Base interactions energy: -139.027 where: short stacking energy: -56.345 Base-Backbone interact. energy: 0.725 local terms energy: -65.402894 where: bonds (distance) C4'-P energy: -9.681 bonds (distance) P-C4' energy: -17.563 flat angles C4'-P-C4' energy: -12.590 flat angles P-C4'-P energy: -13.516 tors. eta vs tors. theta energy: -12.053 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: 5 ===================================== Write number: 209 Temperature: 1.050000 Total energy: -212.810169 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -212.810169 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -212.851312 (E_RNA) where: Base-Base interactions energy: -138.782 where: short stacking energy: -74.243 Base-Backbone interact. energy: -0.049 local terms energy: -74.020328 where: bonds (distance) C4'-P energy: -12.417 bonds (distance) P-C4' energy: -15.637 flat angles C4'-P-C4' energy: -14.324 flat angles P-C4'-P energy: -12.893 tors. eta vs tors. theta energy: -18.749 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: 10 ===================================== Write number: 209 Temperature: 1.100000 Total energy: -203.270068 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -203.270068 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -203.327888 (E_RNA) where: Base-Base interactions energy: -132.057 where: short stacking energy: -48.763 Base-Backbone interact. energy: -0.091 local terms energy: -71.180100 where: bonds (distance) C4'-P energy: -17.624 bonds (distance) P-C4' energy: -10.726 flat angles C4'-P-C4' energy: -16.366 flat angles P-C4'-P energy: -13.521 tors. eta vs tors. theta energy: -12.943 Dist. restrs. and SS energy: 0.058 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 209 Temperature: 1.150000 Total energy: -200.649806 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -200.649806 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -200.974607 (E_RNA) where: Base-Base interactions energy: -125.247 where: short stacking energy: -71.328 Base-Backbone interact. energy: -0.054 local terms energy: -75.673610 where: bonds (distance) C4'-P energy: -13.373 bonds (distance) P-C4' energy: -14.969 flat angles C4'-P-C4' energy: -17.007 flat angles P-C4'-P energy: -11.749 tors. eta vs tors. theta energy: -18.576 Dist. restrs. and SS energy: 0.325 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 209 Temperature: 1.200000 Total energy: -158.688133 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -158.688133 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -158.849371 (E_RNA) where: Base-Base interactions energy: -100.352 where: short stacking energy: -38.700 Base-Backbone interact. energy: 1.369 local terms energy: -59.865961 where: bonds (distance) C4'-P energy: -16.416 bonds (distance) P-C4' energy: -15.519 flat angles C4'-P-C4' energy: -10.551 flat angles P-C4'-P energy: -7.313 tors. eta vs tors. theta energy: -10.068 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: 8 ===================================== Write number: 209 Temperature: 1.250000 Total energy: -161.397905 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -161.397905 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -161.473213 (E_RNA) where: Base-Base interactions energy: -95.195 where: short stacking energy: -43.695 Base-Backbone interact. energy: -0.114 local terms energy: -66.164076 where: bonds (distance) C4'-P energy: -16.312 bonds (distance) P-C4' energy: -15.333 flat angles C4'-P-C4' energy: -17.669 flat angles P-C4'-P energy: -6.380 tors. eta vs tors. theta energy: -10.470 Dist. restrs. and SS energy: 0.075 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 209 Temperature: 1.300000 Total energy: -148.625884 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -148.625884 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -148.952566 (E_RNA) where: Base-Base interactions energy: -92.427 where: short stacking energy: -43.656 Base-Backbone interact. energy: -0.270 local terms energy: -56.256129 where: bonds (distance) C4'-P energy: -11.941 bonds (distance) P-C4' energy: -14.089 flat angles C4'-P-C4' energy: -11.064 flat angles P-C4'-P energy: -10.695 tors. eta vs tors. theta energy: -8.467 Dist. restrs. and SS energy: 0.327 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 209 Temperature: 1.350000 Total energy: -170.573785 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -170.573785 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -170.835568 (E_RNA) where: Base-Base interactions energy: -106.223 where: short stacking energy: -50.993 Base-Backbone interact. energy: -0.446 local terms energy: -64.166655 where: bonds (distance) C4'-P energy: -13.737 bonds (distance) P-C4' energy: -12.107 flat angles C4'-P-C4' energy: -13.885 flat angles P-C4'-P energy: -9.710 tors. eta vs tors. theta energy: -14.728 Dist. restrs. and SS energy: 0.262 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 210 Temperature: 0.900000 Total energy: -241.878582 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -241.878582 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -242.308431 (E_RNA) where: Base-Base interactions energy: -163.878 where: short stacking energy: -67.588 Base-Backbone interact. energy: -0.826 local terms energy: -77.604834 where: bonds (distance) C4'-P energy: -11.295 bonds (distance) P-C4' energy: -15.029 flat angles C4'-P-C4' energy: -16.015 flat angles P-C4'-P energy: -12.386 tors. eta vs tors. theta energy: -22.879 Dist. restrs. and SS energy: 0.430 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 210 Temperature: 0.950000 Total energy: -239.369006 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -239.369006 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -239.520673 (E_RNA) where: Base-Base interactions energy: -161.566 where: short stacking energy: -65.272 Base-Backbone interact. energy: -0.052 local terms energy: -77.902789 where: bonds (distance) C4'-P energy: -16.416 bonds (distance) P-C4' energy: -16.911 flat angles C4'-P-C4' energy: -15.452 flat angles P-C4'-P energy: -6.872 tors. eta vs tors. theta energy: -22.253 Dist. restrs. and SS energy: 0.152 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 210 Temperature: 1.000000 Total energy: -206.019423 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -206.019423 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -206.222338 (E_RNA) where: Base-Base interactions energy: -138.364 where: short stacking energy: -59.204 Base-Backbone interact. energy: -0.626 local terms energy: -67.232633 where: bonds (distance) C4'-P energy: -18.212 bonds (distance) P-C4' energy: -8.602 flat angles C4'-P-C4' energy: -15.795 flat angles P-C4'-P energy: -7.427 tors. eta vs tors. theta energy: -17.197 Dist. restrs. and SS energy: 0.203 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 210 Temperature: 1.050000 Total energy: -204.947418 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -204.947418 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -205.144353 (E_RNA) where: Base-Base interactions energy: -137.707 where: short stacking energy: -61.871 Base-Backbone interact. energy: -0.938 local terms energy: -66.499653 where: bonds (distance) C4'-P energy: -12.713 bonds (distance) P-C4' energy: -14.085 flat angles C4'-P-C4' energy: -14.856 flat angles P-C4'-P energy: -9.428 tors. eta vs tors. theta energy: -15.417 Dist. restrs. and SS energy: 0.197 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 210 Temperature: 1.100000 Total energy: -200.431823 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -200.431823 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -200.460392 (E_RNA) where: Base-Base interactions energy: -132.325 where: short stacking energy: -66.819 Base-Backbone interact. energy: -0.757 local terms energy: -67.378506 where: bonds (distance) C4'-P energy: -9.248 bonds (distance) P-C4' energy: -14.465 flat angles C4'-P-C4' energy: -18.116 flat angles P-C4'-P energy: -8.471 tors. eta vs tors. theta energy: -17.079 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: 10 ===================================== Write number: 210 Temperature: 1.150000 Total energy: -187.481661 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -187.481661 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -187.481661 (E_RNA) where: Base-Base interactions energy: -115.048 where: short stacking energy: -48.057 Base-Backbone interact. energy: -0.106 local terms energy: -72.327687 where: bonds (distance) C4'-P energy: -10.396 bonds (distance) P-C4' energy: -17.255 flat angles C4'-P-C4' energy: -18.608 flat angles P-C4'-P energy: -10.765 tors. eta vs tors. theta energy: -15.303 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: 7, replica: 1 ===================================== Write number: 210 Temperature: 1.200000 Total energy: -163.509429 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -163.509429 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -163.629054 (E_RNA) where: Base-Base interactions energy: -101.238 where: short stacking energy: -49.677 Base-Backbone interact. energy: -0.142 local terms energy: -62.248702 where: bonds (distance) C4'-P energy: -14.806 bonds (distance) P-C4' energy: -16.798 flat angles C4'-P-C4' energy: -10.149 flat angles P-C4'-P energy: -8.282 tors. eta vs tors. theta energy: -12.214 Dist. restrs. and SS energy: 0.120 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 210 Temperature: 1.250000 Total energy: -163.846679 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -163.846679 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -163.849867 (E_RNA) where: Base-Base interactions energy: -102.843 where: short stacking energy: -51.417 Base-Backbone interact. energy: -0.739 local terms energy: -60.267494 where: bonds (distance) C4'-P energy: -13.868 bonds (distance) P-C4' energy: -9.760 flat angles C4'-P-C4' energy: -12.055 flat angles P-C4'-P energy: -11.730 tors. eta vs tors. theta energy: -12.855 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: 3 ===================================== Write number: 210 Temperature: 1.300000 Total energy: -173.036371 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -173.036371 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -173.231868 (E_RNA) where: Base-Base interactions energy: -105.757 where: short stacking energy: -51.618 Base-Backbone interact. energy: -0.414 local terms energy: -67.061256 where: bonds (distance) C4'-P energy: -18.228 bonds (distance) P-C4' energy: -13.605 flat angles C4'-P-C4' energy: -15.246 flat angles P-C4'-P energy: -3.766 tors. eta vs tors. theta energy: -16.216 Dist. restrs. and SS energy: 0.195 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 210 Temperature: 1.350000 Total energy: -145.694674 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -145.694674 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -145.707777 (E_RNA) where: Base-Base interactions energy: -86.567 where: short stacking energy: -35.472 Base-Backbone interact. energy: -3.012 local terms energy: -56.128929 where: bonds (distance) C4'-P energy: -11.076 bonds (distance) P-C4' energy: -12.849 flat angles C4'-P-C4' energy: -12.634 flat angles P-C4'-P energy: -11.059 tors. eta vs tors. theta energy: -8.511 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: 211 Temperature: 0.900000 Total energy: -228.511694 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -228.511694 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -228.636189 (E_RNA) where: Base-Base interactions energy: -149.673 where: short stacking energy: -63.043 Base-Backbone interact. energy: -0.098 local terms energy: -78.864794 where: bonds (distance) C4'-P energy: -19.172 bonds (distance) P-C4' energy: -19.085 flat angles C4'-P-C4' energy: -16.008 flat angles P-C4'-P energy: -8.583 tors. eta vs tors. theta energy: -16.017 Dist. restrs. and SS energy: 0.124 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 211 Temperature: 0.950000 Total energy: -219.938184 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -219.938184 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -219.943449 (E_RNA) where: Base-Base interactions energy: -139.915 where: short stacking energy: -69.514 Base-Backbone interact. energy: -0.758 local terms energy: -79.270909 where: bonds (distance) C4'-P energy: -16.676 bonds (distance) P-C4' energy: -14.213 flat angles C4'-P-C4' energy: -18.794 flat angles P-C4'-P energy: -12.524 tors. eta vs tors. theta energy: -17.064 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: 3, replica: 4 ===================================== Write number: 211 Temperature: 1.000000 Total energy: -227.191053 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -227.191053 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -227.358153 (E_RNA) where: Base-Base interactions energy: -142.723 where: short stacking energy: -71.378 Base-Backbone interact. energy: -2.212 local terms energy: -82.423296 where: bonds (distance) C4'-P energy: -13.646 bonds (distance) P-C4' energy: -17.573 flat angles C4'-P-C4' energy: -19.000 flat angles P-C4'-P energy: -8.721 tors. eta vs tors. theta energy: -23.483 Dist. restrs. and SS energy: 0.167 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 211 Temperature: 1.050000 Total energy: -211.611934 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -211.611934 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -212.107889 (E_RNA) where: Base-Base interactions energy: -137.100 where: short stacking energy: -61.281 Base-Backbone interact. energy: -0.185 local terms energy: -74.823538 where: bonds (distance) C4'-P energy: -12.818 bonds (distance) P-C4' energy: -18.883 flat angles C4'-P-C4' energy: -13.231 flat angles P-C4'-P energy: -10.954 tors. eta vs tors. theta energy: -18.937 Dist. restrs. and SS energy: 0.496 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 211 Temperature: 1.100000 Total energy: -191.890668 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -191.890668 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -191.890668 (E_RNA) where: Base-Base interactions energy: -130.490 where: short stacking energy: -55.763 Base-Backbone interact. energy: -0.352 local terms energy: -61.049227 where: bonds (distance) C4'-P energy: -11.430 bonds (distance) P-C4' energy: -10.662 flat angles C4'-P-C4' energy: -16.690 flat angles P-C4'-P energy: -9.971 tors. eta vs tors. theta energy: -12.295 Dist. restrs. and SS energy: -0.000 (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: 211 Temperature: 1.150000 Total energy: -206.920612 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -206.920612 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -207.104736 (E_RNA) where: Base-Base interactions energy: -142.006 where: short stacking energy: -59.235 Base-Backbone interact. energy: -0.098 local terms energy: -65.000315 where: bonds (distance) C4'-P energy: -15.156 bonds (distance) P-C4' energy: -7.400 flat angles C4'-P-C4' energy: -17.034 flat angles P-C4'-P energy: -6.596 tors. eta vs tors. theta energy: -18.815 Dist. restrs. and SS energy: 0.184 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 211 Temperature: 1.200000 Total energy: -156.735428 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -156.735428 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -156.831716 (E_RNA) where: Base-Base interactions energy: -106.785 where: short stacking energy: -48.060 Base-Backbone interact. energy: -0.151 local terms energy: -49.895162 where: bonds (distance) C4'-P energy: -8.833 bonds (distance) P-C4' energy: -14.650 flat angles C4'-P-C4' energy: -13.335 flat angles P-C4'-P energy: -5.131 tors. eta vs tors. theta energy: -7.947 Dist. restrs. and SS energy: 0.096 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 211 Temperature: 1.250000 Total energy: -161.562426 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -161.562426 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -161.645625 (E_RNA) where: Base-Base interactions energy: -97.836 where: short stacking energy: -45.667 Base-Backbone interact. energy: -0.114 local terms energy: -63.695351 where: bonds (distance) C4'-P energy: -14.668 bonds (distance) P-C4' energy: -15.090 flat angles C4'-P-C4' energy: -15.155 flat angles P-C4'-P energy: -12.262 tors. eta vs tors. theta energy: -6.521 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: 9, replica: 8 ===================================== Write number: 211 Temperature: 1.300000 Total energy: -156.044040 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -156.044040 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -156.154119 (E_RNA) where: Base-Base interactions energy: -103.708 where: short stacking energy: -30.142 Base-Backbone interact. energy: -0.284 local terms energy: -52.161893 where: bonds (distance) C4'-P energy: -10.216 bonds (distance) P-C4' energy: -12.600 flat angles C4'-P-C4' energy: -16.930 flat angles P-C4'-P energy: -6.651 tors. eta vs tors. theta energy: -5.765 Dist. restrs. and SS energy: 0.110 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 211 Temperature: 1.350000 Total energy: -137.722019 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -137.722019 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -137.901168 (E_RNA) where: Base-Base interactions energy: -71.548 where: short stacking energy: -29.362 Base-Backbone interact. energy: -0.107 local terms energy: -66.246666 where: bonds (distance) C4'-P energy: -13.497 bonds (distance) P-C4' energy: -17.051 flat angles C4'-P-C4' energy: -14.735 flat angles P-C4'-P energy: -12.887 tors. eta vs tors. theta energy: -8.077 Dist. restrs. and SS energy: 0.179 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 212 Temperature: 0.900000 Total energy: -241.386494 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -241.386494 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -241.680869 (E_RNA) where: Base-Base interactions energy: -162.815 where: short stacking energy: -72.827 Base-Backbone interact. energy: -0.140 local terms energy: -78.725922 where: bonds (distance) C4'-P energy: -11.041 bonds (distance) P-C4' energy: -17.953 flat angles C4'-P-C4' energy: -17.924 flat angles P-C4'-P energy: -12.126 tors. eta vs tors. theta energy: -19.682 Dist. restrs. and SS energy: 0.294 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 212 Temperature: 0.950000 Total energy: -241.877775 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -241.877775 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -242.090046 (E_RNA) where: Base-Base interactions energy: -157.962 where: short stacking energy: -70.845 Base-Backbone interact. energy: -0.324 local terms energy: -83.804112 where: bonds (distance) C4'-P energy: -14.432 bonds (distance) P-C4' energy: -16.464 flat angles C4'-P-C4' energy: -17.947 flat angles P-C4'-P energy: -11.529 tors. eta vs tors. theta energy: -23.433 Dist. restrs. and SS energy: 0.212 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 212 Temperature: 1.000000 Total energy: -225.368587 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -225.368587 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -225.482230 (E_RNA) where: Base-Base interactions energy: -138.986 where: short stacking energy: -68.443 Base-Backbone interact. energy: -1.339 local terms energy: -85.156820 where: bonds (distance) C4'-P energy: -17.368 bonds (distance) P-C4' energy: -16.338 flat angles C4'-P-C4' energy: -16.650 flat angles P-C4'-P energy: -13.564 tors. eta vs tors. theta energy: -21.238 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: 4, replica: 4 ===================================== Write number: 212 Temperature: 1.050000 Total energy: -198.170513 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -198.170513 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -198.190005 (E_RNA) where: Base-Base interactions energy: -130.738 where: short stacking energy: -67.623 Base-Backbone interact. energy: -0.284 local terms energy: -67.168578 where: bonds (distance) C4'-P energy: -16.453 bonds (distance) P-C4' energy: -8.574 flat angles C4'-P-C4' energy: -16.570 flat angles P-C4'-P energy: -9.107 tors. eta vs tors. theta energy: -16.465 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: 5, replica: 10 ===================================== Write number: 212 Temperature: 1.100000 Total energy: -211.758033 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -211.758033 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -211.758033 (E_RNA) where: Base-Base interactions energy: -135.384 where: short stacking energy: -74.507 Base-Backbone interact. energy: -0.076 local terms energy: -76.298248 where: bonds (distance) C4'-P energy: -16.938 bonds (distance) P-C4' energy: -15.840 flat angles C4'-P-C4' energy: -17.269 flat angles P-C4'-P energy: -8.613 tors. eta vs tors. theta energy: -17.638 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: 6, replica: 2 ===================================== Write number: 212 Temperature: 1.150000 Total energy: -180.977063 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -180.977063 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -181.022313 (E_RNA) where: Base-Base interactions energy: -115.962 where: short stacking energy: -50.375 Base-Backbone interact. energy: -0.030 local terms energy: -65.030483 where: bonds (distance) C4'-P energy: -11.273 bonds (distance) P-C4' energy: -15.973 flat angles C4'-P-C4' energy: -16.381 flat angles P-C4'-P energy: -8.701 tors. eta vs tors. theta energy: -12.703 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: 3 ===================================== Write number: 212 Temperature: 1.200000 Total energy: -165.980260 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -165.980260 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -166.009812 (E_RNA) where: Base-Base interactions energy: -95.034 where: short stacking energy: -46.647 Base-Backbone interact. energy: -0.077 local terms energy: -70.899122 where: bonds (distance) C4'-P energy: -15.426 bonds (distance) P-C4' energy: -16.733 flat angles C4'-P-C4' energy: -17.216 flat angles P-C4'-P energy: -7.606 tors. eta vs tors. theta energy: -13.918 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: 8, replica: 1 ===================================== Write number: 212 Temperature: 1.250000 Total energy: -157.622494 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -157.622494 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -157.660195 (E_RNA) where: Base-Base interactions energy: -99.007 where: short stacking energy: -47.024 Base-Backbone interact. energy: 0.752 local terms energy: -59.405342 where: bonds (distance) C4'-P energy: -10.527 bonds (distance) P-C4' energy: -12.579 flat angles C4'-P-C4' energy: -13.578 flat angles P-C4'-P energy: -11.203 tors. eta vs tors. theta energy: -11.518 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: 9, replica: 8 ===================================== Write number: 212 Temperature: 1.300000 Total energy: -153.123647 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -153.123647 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -153.240434 (E_RNA) where: Base-Base interactions energy: -95.351 where: short stacking energy: -43.280 Base-Backbone interact. energy: 0.153 local terms energy: -58.043039 where: bonds (distance) C4'-P energy: -9.555 bonds (distance) P-C4' energy: -14.917 flat angles C4'-P-C4' energy: -15.224 flat angles P-C4'-P energy: -7.876 tors. eta vs tors. theta energy: -10.471 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: 10, replica: 9 ===================================== Write number: 212 Temperature: 1.350000 Total energy: -152.632170 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -152.632170 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -152.660348 (E_RNA) where: Base-Base interactions energy: -94.582 where: short stacking energy: -44.004 Base-Backbone interact. energy: -0.083 local terms energy: -57.995242 where: bonds (distance) C4'-P energy: -15.661 bonds (distance) P-C4' energy: -11.796 flat angles C4'-P-C4' energy: -13.320 flat angles P-C4'-P energy: -10.376 tors. eta vs tors. theta energy: -6.842 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: 6 ===================================== Write number: 213 Temperature: 0.900000 Total energy: -244.172709 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -244.172709 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -244.432146 (E_RNA) where: Base-Base interactions energy: -164.701 where: short stacking energy: -64.535 Base-Backbone interact. energy: -0.232 local terms energy: -79.498712 where: bonds (distance) C4'-P energy: -18.092 bonds (distance) P-C4' energy: -14.348 flat angles C4'-P-C4' energy: -17.526 flat angles P-C4'-P energy: -9.988 tors. eta vs tors. theta energy: -19.544 Dist. restrs. and SS energy: 0.259 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 213 Temperature: 0.950000 Total energy: -241.979701 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -241.979701 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -242.315745 (E_RNA) where: Base-Base interactions energy: -167.877 where: short stacking energy: -69.660 Base-Backbone interact. energy: -0.112 local terms energy: -74.326260 where: bonds (distance) C4'-P energy: -16.883 bonds (distance) P-C4' energy: -12.754 flat angles C4'-P-C4' energy: -11.088 flat angles P-C4'-P energy: -9.799 tors. eta vs tors. theta energy: -23.801 Dist. restrs. and SS energy: 0.336 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 213 Temperature: 1.000000 Total energy: -223.647941 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -223.647941 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -223.715451 (E_RNA) where: Base-Base interactions energy: -144.166 where: short stacking energy: -74.429 Base-Backbone interact. energy: -0.078 local terms energy: -79.471626 where: bonds (distance) C4'-P energy: -15.182 bonds (distance) P-C4' energy: -15.926 flat angles C4'-P-C4' energy: -17.583 flat angles P-C4'-P energy: -11.277 tors. eta vs tors. theta energy: -19.503 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: 10 ===================================== Write number: 213 Temperature: 1.050000 Total energy: -210.052167 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -210.052167 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -210.162128 (E_RNA) where: Base-Base interactions energy: -141.658 where: short stacking energy: -60.315 Base-Backbone interact. energy: 0.206 local terms energy: -68.709577 where: bonds (distance) C4'-P energy: -13.426 bonds (distance) P-C4' energy: -11.839 flat angles C4'-P-C4' energy: -16.116 flat angles P-C4'-P energy: -10.282 tors. eta vs tors. theta energy: -17.047 Dist. restrs. and SS energy: 0.110 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 213 Temperature: 1.100000 Total energy: -203.056759 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -203.056759 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -203.097189 (E_RNA) where: Base-Base interactions energy: -134.793 where: short stacking energy: -54.358 Base-Backbone interact. energy: 0.386 local terms energy: -68.689533 where: bonds (distance) C4'-P energy: -12.201 bonds (distance) P-C4' energy: -15.926 flat angles C4'-P-C4' energy: -12.451 flat angles P-C4'-P energy: -8.234 tors. eta vs tors. theta energy: -19.878 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: 6, replica: 3 ===================================== Write number: 213 Temperature: 1.150000 Total energy: -164.230602 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -164.230602 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -164.230602 (E_RNA) where: Base-Base interactions energy: -108.681 where: short stacking energy: -55.441 Base-Backbone interact. energy: -0.618 local terms energy: -54.931551 where: bonds (distance) C4'-P energy: -6.453 bonds (distance) P-C4' energy: -9.883 flat angles C4'-P-C4' energy: -16.720 flat angles P-C4'-P energy: -9.787 tors. eta vs tors. theta energy: -12.088 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: 7, replica: 2 ===================================== Write number: 213 Temperature: 1.200000 Total energy: -174.359439 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -174.359439 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -174.683885 (E_RNA) where: Base-Base interactions energy: -109.383 where: short stacking energy: -50.483 Base-Backbone interact. energy: -0.338 local terms energy: -64.963268 where: bonds (distance) C4'-P energy: -13.344 bonds (distance) P-C4' energy: -16.722 flat angles C4'-P-C4' energy: -17.546 flat angles P-C4'-P energy: -9.410 tors. eta vs tors. theta energy: -7.942 Dist. restrs. and SS energy: 0.324 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 213 Temperature: 1.250000 Total energy: -173.906953 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -173.906953 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -174.051911 (E_RNA) where: Base-Base interactions energy: -109.660 where: short stacking energy: -42.894 Base-Backbone interact. energy: -0.138 local terms energy: -64.253799 where: bonds (distance) C4'-P energy: -15.206 bonds (distance) P-C4' energy: -17.327 flat angles C4'-P-C4' energy: -10.196 flat angles P-C4'-P energy: -11.416 tors. eta vs tors. theta energy: -10.108 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: 9, replica: 1 ===================================== Write number: 213 Temperature: 1.300000 Total energy: -158.211075 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -158.211075 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -158.235524 (E_RNA) where: Base-Base interactions energy: -98.163 where: short stacking energy: -42.461 Base-Backbone interact. energy: -0.211 local terms energy: -59.861846 where: bonds (distance) C4'-P energy: -11.335 bonds (distance) P-C4' energy: -12.395 flat angles C4'-P-C4' energy: -17.141 flat angles P-C4'-P energy: -12.489 tors. eta vs tors. theta energy: -6.502 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: 10, replica: 9 ===================================== Write number: 213 Temperature: 1.350000 Total energy: -165.382892 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -165.382892 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -165.390266 (E_RNA) where: Base-Base interactions energy: -103.252 where: short stacking energy: -49.339 Base-Backbone interact. energy: -0.761 local terms energy: -61.377008 where: bonds (distance) C4'-P energy: -12.984 bonds (distance) P-C4' energy: -16.855 flat angles C4'-P-C4' energy: -11.466 flat angles P-C4'-P energy: -7.855 tors. eta vs tors. theta energy: -12.216 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: 5 ===================================== Write number: 214 Temperature: 0.900000 Total energy: -240.725938 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -240.725938 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -241.559430 (E_RNA) where: Base-Base interactions energy: -159.840 where: short stacking energy: -78.816 Base-Backbone interact. energy: -0.340 local terms energy: -81.379327 where: bonds (distance) C4'-P energy: -13.245 bonds (distance) P-C4' energy: -15.965 flat angles C4'-P-C4' energy: -18.935 flat angles P-C4'-P energy: -9.414 tors. eta vs tors. theta energy: -23.820 Dist. restrs. and SS energy: 0.833 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 214 Temperature: 0.950000 Total energy: -232.102102 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -232.102102 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -232.304024 (E_RNA) where: Base-Base interactions energy: -151.329 where: short stacking energy: -60.649 Base-Backbone interact. energy: -2.690 local terms energy: -78.285318 where: bonds (distance) C4'-P energy: -17.062 bonds (distance) P-C4' energy: -12.760 flat angles C4'-P-C4' energy: -16.693 flat angles P-C4'-P energy: -13.042 tors. eta vs tors. theta energy: -18.729 Dist. restrs. and SS energy: 0.202 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 214 Temperature: 1.000000 Total energy: -224.149619 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -224.149619 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -224.383724 (E_RNA) where: Base-Base interactions energy: -148.854 where: short stacking energy: -54.387 Base-Backbone interact. energy: -0.117 local terms energy: -75.412751 where: bonds (distance) C4'-P energy: -12.399 bonds (distance) P-C4' energy: -16.375 flat angles C4'-P-C4' energy: -15.300 flat angles P-C4'-P energy: -13.583 tors. eta vs tors. theta energy: -17.755 Dist. restrs. and SS energy: 0.234 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 214 Temperature: 1.050000 Total energy: -218.154517 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -218.154517 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -218.234063 (E_RNA) where: Base-Base interactions energy: -136.377 where: short stacking energy: -67.972 Base-Backbone interact. energy: -0.183 local terms energy: -81.673545 where: bonds (distance) C4'-P energy: -17.143 bonds (distance) P-C4' energy: -18.444 flat angles C4'-P-C4' energy: -16.714 flat angles P-C4'-P energy: -12.513 tors. eta vs tors. theta energy: -16.859 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: 5, replica: 4 ===================================== Write number: 214 Temperature: 1.100000 Total energy: -180.775983 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -180.775983 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -180.780390 (E_RNA) where: Base-Base interactions energy: -110.261 where: short stacking energy: -51.919 Base-Backbone interact. energy: -0.019 local terms energy: -70.500762 where: bonds (distance) C4'-P energy: -15.028 bonds (distance) P-C4' energy: -15.634 flat angles C4'-P-C4' energy: -16.844 flat angles P-C4'-P energy: -11.959 tors. eta vs tors. theta energy: -11.035 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: 3 ===================================== Write number: 214 Temperature: 1.150000 Total energy: -177.673840 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -177.673840 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -177.895893 (E_RNA) where: Base-Base interactions energy: -106.592 where: short stacking energy: -57.573 Base-Backbone interact. energy: -0.032 local terms energy: -71.271624 where: bonds (distance) C4'-P energy: -17.612 bonds (distance) P-C4' energy: -13.884 flat angles C4'-P-C4' energy: -15.819 flat angles P-C4'-P energy: -12.148 tors. eta vs tors. theta energy: -11.809 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: 8 ===================================== Write number: 214 Temperature: 1.200000 Total energy: -186.928124 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -186.928124 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -187.351655 (E_RNA) where: Base-Base interactions energy: -123.444 where: short stacking energy: -55.131 Base-Backbone interact. energy: -0.121 local terms energy: -63.787437 where: bonds (distance) C4'-P energy: -14.222 bonds (distance) P-C4' energy: -16.234 flat angles C4'-P-C4' energy: -13.374 flat angles P-C4'-P energy: -6.049 tors. eta vs tors. theta energy: -13.909 Dist. restrs. and SS energy: 0.424 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 214 Temperature: 1.250000 Total energy: -174.960099 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -174.960099 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -174.976315 (E_RNA) where: Base-Base interactions energy: -116.794 where: short stacking energy: -51.047 Base-Backbone interact. energy: -0.693 local terms energy: -57.489698 where: bonds (distance) C4'-P energy: -14.905 bonds (distance) P-C4' energy: -11.120 flat angles C4'-P-C4' energy: -12.783 flat angles P-C4'-P energy: -7.287 tors. eta vs tors. theta energy: -11.394 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: 214 Temperature: 1.300000 Total energy: -175.948388 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -175.948388 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -176.140315 (E_RNA) where: Base-Base interactions energy: -114.285 where: short stacking energy: -66.644 Base-Backbone interact. energy: -0.001 local terms energy: -61.854111 where: bonds (distance) C4'-P energy: -13.558 bonds (distance) P-C4' energy: -14.044 flat angles C4'-P-C4' energy: -8.952 flat angles P-C4'-P energy: -10.041 tors. eta vs tors. theta energy: -15.260 Dist. restrs. and SS energy: 0.192 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 214 Temperature: 1.350000 Total energy: -164.679458 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -164.679458 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -165.022458 (E_RNA) where: Base-Base interactions energy: -102.268 where: short stacking energy: -42.957 Base-Backbone interact. energy: -0.107 local terms energy: -62.647611 where: bonds (distance) C4'-P energy: -10.407 bonds (distance) P-C4' energy: -14.616 flat angles C4'-P-C4' energy: -13.861 flat angles P-C4'-P energy: -13.722 tors. eta vs tors. theta energy: -10.041 Dist. restrs. and SS energy: 0.343 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 215 Temperature: 0.900000 Total energy: -243.486704 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -243.486704 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -243.991767 (E_RNA) where: Base-Base interactions energy: -170.987 where: short stacking energy: -66.675 Base-Backbone interact. energy: -1.037 local terms energy: -71.968447 where: bonds (distance) C4'-P energy: -14.788 bonds (distance) P-C4' energy: -15.264 flat angles C4'-P-C4' energy: -14.463 flat angles P-C4'-P energy: -8.941 tors. eta vs tors. theta energy: -18.512 Dist. restrs. and SS energy: 0.505 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 215 Temperature: 0.950000 Total energy: -227.632603 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -227.632603 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -227.848680 (E_RNA) where: Base-Base interactions energy: -164.877 where: short stacking energy: -71.419 Base-Backbone interact. energy: -0.001 local terms energy: -62.970526 where: bonds (distance) C4'-P energy: -14.347 bonds (distance) P-C4' energy: -12.787 flat angles C4'-P-C4' energy: -13.404 flat angles P-C4'-P energy: -2.401 tors. eta vs tors. theta energy: -20.033 Dist. restrs. and SS energy: 0.216 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 215 Temperature: 1.000000 Total energy: -221.838883 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -221.838883 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -222.017753 (E_RNA) where: Base-Base interactions energy: -142.779 where: short stacking energy: -69.660 Base-Backbone interact. energy: -0.052 local terms energy: -79.186523 where: bonds (distance) C4'-P energy: -12.027 bonds (distance) P-C4' energy: -18.895 flat angles C4'-P-C4' energy: -16.683 flat angles P-C4'-P energy: -12.671 tors. eta vs tors. theta energy: -18.910 Dist. restrs. and SS energy: 0.179 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 215 Temperature: 1.050000 Total energy: -205.323563 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -205.323563 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -205.327000 (E_RNA) where: Base-Base interactions energy: -136.749 where: short stacking energy: -71.080 Base-Backbone interact. energy: -0.009 local terms energy: -68.568993 where: bonds (distance) C4'-P energy: -13.023 bonds (distance) P-C4' energy: -11.915 flat angles C4'-P-C4' energy: -17.207 flat angles P-C4'-P energy: -8.212 tors. eta vs tors. theta energy: -18.212 Dist. restrs. and SS energy: 0.003 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 215 Temperature: 1.100000 Total energy: -182.866212 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -182.866212 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -182.999518 (E_RNA) where: Base-Base interactions energy: -106.312 where: short stacking energy: -57.410 Base-Backbone interact. energy: -0.085 local terms energy: -76.603081 where: bonds (distance) C4'-P energy: -16.458 bonds (distance) P-C4' energy: -17.563 flat angles C4'-P-C4' energy: -13.205 flat angles P-C4'-P energy: -13.097 tors. eta vs tors. theta energy: -16.281 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: 6, replica: 8 ===================================== Write number: 215 Temperature: 1.150000 Total energy: -199.663091 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -199.663091 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -199.793608 (E_RNA) where: Base-Base interactions energy: -129.828 where: short stacking energy: -59.410 Base-Backbone interact. energy: -1.017 local terms energy: -68.948723 where: bonds (distance) C4'-P energy: -14.275 bonds (distance) P-C4' energy: -12.081 flat angles C4'-P-C4' energy: -18.048 flat angles P-C4'-P energy: -9.942 tors. eta vs tors. theta energy: -14.604 Dist. restrs. and SS energy: 0.131 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 215 Temperature: 1.200000 Total energy: -170.746008 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -170.746008 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -170.746008 (E_RNA) where: Base-Base interactions energy: -101.470 where: short stacking energy: -55.596 Base-Backbone interact. energy: 0.619 local terms energy: -69.895006 where: bonds (distance) C4'-P energy: -15.232 bonds (distance) P-C4' energy: -17.545 flat angles C4'-P-C4' energy: -14.669 flat angles P-C4'-P energy: -11.463 tors. eta vs tors. theta energy: -10.987 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 215 Temperature: 1.250000 Total energy: -168.564589 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -168.564589 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -168.694470 (E_RNA) where: Base-Base interactions energy: -105.731 where: short stacking energy: -54.230 Base-Backbone interact. energy: -0.402 local terms energy: -62.561925 where: bonds (distance) C4'-P energy: -15.412 bonds (distance) P-C4' energy: -16.804 flat angles C4'-P-C4' energy: -10.602 flat angles P-C4'-P energy: -11.687 tors. eta vs tors. theta energy: -8.056 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: 9, replica: 9 ===================================== Write number: 215 Temperature: 1.300000 Total energy: -158.113622 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -158.113622 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -158.113622 (E_RNA) where: Base-Base interactions energy: -101.133 where: short stacking energy: -46.075 Base-Backbone interact. energy: -0.447 local terms energy: -56.533947 where: bonds (distance) C4'-P energy: -10.413 bonds (distance) P-C4' energy: -15.853 flat angles C4'-P-C4' energy: -13.584 flat angles P-C4'-P energy: -7.987 tors. eta vs tors. theta energy: -8.698 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: 10, replica: 1 ===================================== Write number: 215 Temperature: 1.350000 Total energy: -166.513523 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -166.513523 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -166.611824 (E_RNA) where: Base-Base interactions energy: -103.751 where: short stacking energy: -48.008 Base-Backbone interact. energy: -0.063 local terms energy: -62.796886 where: bonds (distance) C4'-P energy: -13.985 bonds (distance) P-C4' energy: -12.217 flat angles C4'-P-C4' energy: -14.917 flat angles P-C4'-P energy: -9.797 tors. eta vs tors. theta energy: -11.880 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: 1, replica: 10 ===================================== Write number: 216 Temperature: 0.900000 Total energy: -242.162098 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -242.162098 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -242.425349 (E_RNA) where: Base-Base interactions energy: -164.697 where: short stacking energy: -65.317 Base-Backbone interact. energy: -0.098 local terms energy: -77.629917 where: bonds (distance) C4'-P energy: -15.467 bonds (distance) P-C4' energy: -16.241 flat angles C4'-P-C4' energy: -17.066 flat angles P-C4'-P energy: -10.263 tors. eta vs tors. theta energy: -18.593 Dist. restrs. and SS energy: 0.263 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 216 Temperature: 0.950000 Total energy: -239.738639 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -239.738639 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -240.152893 (E_RNA) where: Base-Base interactions energy: -159.925 where: short stacking energy: -66.797 Base-Backbone interact. energy: -0.048 local terms energy: -80.180240 where: bonds (distance) C4'-P energy: -12.266 bonds (distance) P-C4' energy: -14.008 flat angles C4'-P-C4' energy: -17.900 flat angles P-C4'-P energy: -11.820 tors. eta vs tors. theta energy: -24.187 Dist. restrs. and SS energy: 0.414 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 216 Temperature: 1.000000 Total energy: -212.482917 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -212.482917 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -212.819961 (E_RNA) where: Base-Base interactions energy: -138.376 where: short stacking energy: -65.727 Base-Backbone interact. energy: -0.588 local terms energy: -73.855257 where: bonds (distance) C4'-P energy: -16.623 bonds (distance) P-C4' energy: -15.796 flat angles C4'-P-C4' energy: -12.679 flat angles P-C4'-P energy: -11.789 tors. eta vs tors. theta energy: -16.968 Dist. restrs. and SS energy: 0.337 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 216 Temperature: 1.050000 Total energy: -219.759235 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -219.759235 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -220.172493 (E_RNA) where: Base-Base interactions energy: -140.395 where: short stacking energy: -63.861 Base-Backbone interact. energy: -0.049 local terms energy: -79.727937 where: bonds (distance) C4'-P energy: -15.219 bonds (distance) P-C4' energy: -17.935 flat angles C4'-P-C4' energy: -17.245 flat angles P-C4'-P energy: -12.222 tors. eta vs tors. theta energy: -17.106 Dist. restrs. and SS energy: 0.413 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 216 Temperature: 1.100000 Total energy: -206.563759 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -206.563759 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -207.153085 (E_RNA) where: Base-Base interactions energy: -141.120 where: short stacking energy: -68.675 Base-Backbone interact. energy: -0.611 local terms energy: -65.422652 where: bonds (distance) C4'-P energy: -12.060 bonds (distance) P-C4' energy: -14.125 flat angles C4'-P-C4' energy: -13.229 flat angles P-C4'-P energy: -9.388 tors. eta vs tors. theta energy: -16.621 Dist. restrs. and SS energy: 0.589 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 216 Temperature: 1.150000 Total energy: -193.761091 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -193.761091 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -194.418778 (E_RNA) where: Base-Base interactions energy: -130.756 where: short stacking energy: -63.214 Base-Backbone interact. energy: -0.112 local terms energy: -63.550670 where: bonds (distance) C4'-P energy: -13.098 bonds (distance) P-C4' energy: -8.030 flat angles C4'-P-C4' energy: -14.561 flat angles P-C4'-P energy: -12.951 tors. eta vs tors. theta energy: -14.910 Dist. restrs. and SS energy: 0.658 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 216 Temperature: 1.200000 Total energy: -170.315442 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -170.315442 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -170.561337 (E_RNA) where: Base-Base interactions energy: -105.740 where: short stacking energy: -51.436 Base-Backbone interact. energy: -0.183 local terms energy: -64.638317 where: bonds (distance) C4'-P energy: -12.979 bonds (distance) P-C4' energy: -15.451 flat angles C4'-P-C4' energy: -14.539 flat angles P-C4'-P energy: -9.586 tors. eta vs tors. theta energy: -12.083 Dist. restrs. and SS energy: 0.246 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 216 Temperature: 1.250000 Total energy: -144.549737 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -144.549737 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -144.631184 (E_RNA) where: Base-Base interactions energy: -82.572 where: short stacking energy: -35.705 Base-Backbone interact. energy: -0.048 local terms energy: -62.010918 where: bonds (distance) C4'-P energy: -14.348 bonds (distance) P-C4' energy: -9.994 flat angles C4'-P-C4' energy: -17.573 flat angles P-C4'-P energy: -13.996 tors. eta vs tors. theta energy: -6.100 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: 9 ===================================== Write number: 216 Temperature: 1.300000 Total energy: -180.483492 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -180.483492 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -180.792817 (E_RNA) where: Base-Base interactions energy: -117.179 where: short stacking energy: -54.120 Base-Backbone interact. energy: -0.050 local terms energy: -63.563867 where: bonds (distance) C4'-P energy: -11.511 bonds (distance) P-C4' energy: -12.704 flat angles C4'-P-C4' energy: -15.221 flat angles P-C4'-P energy: -6.101 tors. eta vs tors. theta energy: -18.027 Dist. restrs. and SS energy: 0.309 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 216 Temperature: 1.350000 Total energy: -149.345010 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -149.345010 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -149.404181 (E_RNA) where: Base-Base interactions energy: -94.735 where: short stacking energy: -45.257 Base-Backbone interact. energy: -1.104 local terms energy: -53.565115 where: bonds (distance) C4'-P energy: -9.315 bonds (distance) P-C4' energy: -14.146 flat angles C4'-P-C4' energy: -17.007 flat angles P-C4'-P energy: -8.066 tors. eta vs tors. theta energy: -5.031 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: 1, replica: 10 ===================================== Write number: 217 Temperature: 0.900000 Total energy: -239.924575 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -239.924575 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -240.324981 (E_RNA) where: Base-Base interactions energy: -170.509 where: short stacking energy: -71.745 Base-Backbone interact. energy: -0.174 local terms energy: -69.641206 where: bonds (distance) C4'-P energy: -14.844 bonds (distance) P-C4' energy: -11.362 flat angles C4'-P-C4' energy: -15.229 flat angles P-C4'-P energy: -5.929 tors. eta vs tors. theta energy: -22.277 Dist. restrs. and SS energy: 0.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 217 Temperature: 0.950000 Total energy: -221.672432 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -221.672432 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -221.759894 (E_RNA) where: Base-Base interactions energy: -144.666 where: short stacking energy: -63.557 Base-Backbone interact. energy: -0.240 local terms energy: -76.853748 where: bonds (distance) C4'-P energy: -14.070 bonds (distance) P-C4' energy: -18.878 flat angles C4'-P-C4' energy: -17.225 flat angles P-C4'-P energy: -12.502 tors. eta vs tors. theta energy: -14.179 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: 3, replica: 5 ===================================== Write number: 217 Temperature: 1.000000 Total energy: -241.270441 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -241.270441 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -241.496016 (E_RNA) where: Base-Base interactions energy: -164.315 where: short stacking energy: -66.920 Base-Backbone interact. energy: -0.598 local terms energy: -76.583090 where: bonds (distance) C4'-P energy: -13.617 bonds (distance) P-C4' energy: -14.826 flat angles C4'-P-C4' energy: -17.296 flat angles P-C4'-P energy: -8.419 tors. eta vs tors. theta energy: -22.426 Dist. restrs. and SS energy: 0.226 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 217 Temperature: 1.050000 Total energy: -220.583069 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -220.583069 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -220.583069 (E_RNA) where: Base-Base interactions energy: -140.771 where: short stacking energy: -61.297 Base-Backbone interact. energy: -0.093 local terms energy: -79.719539 where: bonds (distance) C4'-P energy: -15.347 bonds (distance) P-C4' energy: -16.843 flat angles C4'-P-C4' energy: -15.842 flat angles P-C4'-P energy: -11.798 tors. eta vs tors. theta energy: -19.889 Dist. restrs. and SS energy: 0.000 (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: 217 Temperature: 1.100000 Total energy: -203.939599 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -203.939599 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -204.004015 (E_RNA) where: Base-Base interactions energy: -134.811 where: short stacking energy: -66.278 Base-Backbone interact. energy: -0.774 local terms energy: -68.418625 where: bonds (distance) C4'-P energy: -14.770 bonds (distance) P-C4' energy: -15.740 flat angles C4'-P-C4' energy: -14.458 flat angles P-C4'-P energy: -5.762 tors. eta vs tors. theta energy: -17.688 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: 6, replica: 2 ===================================== Write number: 217 Temperature: 1.150000 Total energy: -189.830456 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -189.830456 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -190.192878 (E_RNA) where: Base-Base interactions energy: -123.132 where: short stacking energy: -54.904 Base-Backbone interact. energy: -0.655 local terms energy: -66.405554 where: bonds (distance) C4'-P energy: -13.382 bonds (distance) P-C4' energy: -16.474 flat angles C4'-P-C4' energy: -16.372 flat angles P-C4'-P energy: -5.858 tors. eta vs tors. theta energy: -14.319 Dist. restrs. and SS energy: 0.362 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 217 Temperature: 1.200000 Total energy: -182.456947 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -182.456947 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -182.884505 (E_RNA) where: Base-Base interactions energy: -123.368 where: short stacking energy: -58.471 Base-Backbone interact. energy: -0.822 local terms energy: -58.693668 where: bonds (distance) C4'-P energy: -10.921 bonds (distance) P-C4' energy: -17.041 flat angles C4'-P-C4' energy: -11.997 flat angles P-C4'-P energy: -5.090 tors. eta vs tors. theta energy: -13.646 Dist. restrs. and SS energy: 0.428 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 217 Temperature: 1.250000 Total energy: -168.724093 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -168.724093 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -168.912311 (E_RNA) where: Base-Base interactions energy: -97.902 where: short stacking energy: -46.718 Base-Backbone interact. energy: -0.030 local terms energy: -70.980510 where: bonds (distance) C4'-P energy: -16.904 bonds (distance) P-C4' energy: -14.456 flat angles C4'-P-C4' energy: -15.628 flat angles P-C4'-P energy: -11.347 tors. eta vs tors. theta energy: -12.645 Dist. restrs. and SS energy: 0.188 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 217 Temperature: 1.300000 Total energy: -152.247899 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -152.247899 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -152.342920 (E_RNA) where: Base-Base interactions energy: -96.256 where: short stacking energy: -42.581 Base-Backbone interact. energy: 0.941 local terms energy: -57.027848 where: bonds (distance) C4'-P energy: -11.510 bonds (distance) P-C4' energy: -12.232 flat angles C4'-P-C4' energy: -13.147 flat angles P-C4'-P energy: -9.700 tors. eta vs tors. theta energy: -10.438 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: 10, replica: 1 ===================================== Write number: 217 Temperature: 1.350000 Total energy: -161.297234 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -161.297234 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -161.332625 (E_RNA) where: Base-Base interactions energy: -100.324 where: short stacking energy: -40.208 Base-Backbone interact. energy: -0.231 local terms energy: -60.777287 where: bonds (distance) C4'-P energy: -12.632 bonds (distance) P-C4' energy: -14.724 flat angles C4'-P-C4' energy: -12.434 flat angles P-C4'-P energy: -11.627 tors. eta vs tors. theta energy: -9.360 Dist. restrs. and SS energy: 0.035 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 218 Temperature: 0.900000 Total energy: -228.969019 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -228.969019 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -229.625621 (E_RNA) where: Base-Base interactions energy: -152.347 where: short stacking energy: -69.642 Base-Backbone interact. energy: -0.343 local terms energy: -76.935730 where: bonds (distance) C4'-P energy: -14.561 bonds (distance) P-C4' energy: -14.820 flat angles C4'-P-C4' energy: -16.750 flat angles P-C4'-P energy: -10.746 tors. eta vs tors. theta energy: -20.058 Dist. restrs. and SS energy: 0.657 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 218 Temperature: 0.950000 Total energy: -236.758090 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -236.758090 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -237.061238 (E_RNA) where: Base-Base interactions energy: -154.727 where: short stacking energy: -64.817 Base-Backbone interact. energy: -0.005 local terms energy: -82.329934 where: bonds (distance) C4'-P energy: -14.863 bonds (distance) P-C4' energy: -17.205 flat angles C4'-P-C4' energy: -15.214 flat angles P-C4'-P energy: -14.216 tors. eta vs tors. theta energy: -20.832 Dist. restrs. and SS energy: 0.303 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 218 Temperature: 1.000000 Total energy: -225.223118 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -225.223118 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -225.303738 (E_RNA) where: Base-Base interactions energy: -147.590 where: short stacking energy: -68.277 Base-Backbone interact. energy: -0.303 local terms energy: -77.410872 where: bonds (distance) C4'-P energy: -14.767 bonds (distance) P-C4' energy: -17.707 flat angles C4'-P-C4' energy: -16.114 flat angles P-C4'-P energy: -7.849 tors. eta vs tors. theta energy: -20.974 Dist. restrs. and SS energy: 0.081 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 218 Temperature: 1.050000 Total energy: -194.952090 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -194.952090 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -195.067045 (E_RNA) where: Base-Base interactions energy: -119.322 where: short stacking energy: -60.520 Base-Backbone interact. energy: -0.087 local terms energy: -75.657941 where: bonds (distance) C4'-P energy: -15.438 bonds (distance) P-C4' energy: -18.615 flat angles C4'-P-C4' energy: -13.368 flat angles P-C4'-P energy: -14.038 tors. eta vs tors. theta energy: -14.198 Dist. restrs. and SS energy: 0.115 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 218 Temperature: 1.100000 Total energy: -194.972415 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -194.972415 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -195.014343 (E_RNA) where: Base-Base interactions energy: -121.973 where: short stacking energy: -56.255 Base-Backbone interact. energy: -0.100 local terms energy: -72.940509 where: bonds (distance) C4'-P energy: -17.135 bonds (distance) P-C4' energy: -14.837 flat angles C4'-P-C4' energy: -14.723 flat angles P-C4'-P energy: -7.375 tors. eta vs tors. theta energy: -18.871 Dist. restrs. and SS energy: 0.042 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 218 Temperature: 1.150000 Total energy: -198.411327 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -198.411327 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -198.765152 (E_RNA) where: Base-Base interactions energy: -128.647 where: short stacking energy: -54.579 Base-Backbone interact. energy: -0.104 local terms energy: -70.014173 where: bonds (distance) C4'-P energy: -15.128 bonds (distance) P-C4' energy: -14.170 flat angles C4'-P-C4' energy: -13.870 flat angles P-C4'-P energy: -13.216 tors. eta vs tors. theta energy: -13.629 Dist. restrs. and SS energy: 0.354 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 218 Temperature: 1.200000 Total energy: -191.900294 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -191.900294 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -192.259048 (E_RNA) where: Base-Base interactions energy: -124.590 where: short stacking energy: -56.774 Base-Backbone interact. energy: -0.620 local terms energy: -67.048085 where: bonds (distance) C4'-P energy: -14.084 bonds (distance) P-C4' energy: -13.654 flat angles C4'-P-C4' energy: -16.020 flat angles P-C4'-P energy: -6.833 tors. eta vs tors. theta energy: -16.456 Dist. restrs. and SS energy: 0.359 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 218 Temperature: 1.250000 Total energy: -169.399152 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -169.399152 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -169.431841 (E_RNA) where: Base-Base interactions energy: -113.232 where: short stacking energy: -44.991 Base-Backbone interact. energy: -0.069 local terms energy: -56.130534 where: bonds (distance) C4'-P energy: -9.801 bonds (distance) P-C4' energy: -8.420 flat angles C4'-P-C4' energy: -16.056 flat angles P-C4'-P energy: -9.270 tors. eta vs tors. theta energy: -12.584 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: 9, replica: 3 ===================================== Write number: 218 Temperature: 1.300000 Total energy: -146.801552 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -146.801552 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -146.885295 (E_RNA) where: Base-Base interactions energy: -94.534 where: short stacking energy: -45.512 Base-Backbone interact. energy: -1.025 local terms energy: -51.326169 where: bonds (distance) C4'-P energy: -9.854 bonds (distance) P-C4' energy: -14.909 flat angles C4'-P-C4' energy: -11.299 flat angles P-C4'-P energy: -9.011 tors. eta vs tors. theta energy: -6.253 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: 10, replica: 1 ===================================== Write number: 218 Temperature: 1.350000 Total energy: -158.465363 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -158.465363 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -158.478759 (E_RNA) where: Base-Base interactions energy: -104.111 where: short stacking energy: -37.950 Base-Backbone interact. energy: -0.480 local terms energy: -53.888024 where: bonds (distance) C4'-P energy: -15.278 bonds (distance) P-C4' energy: -15.506 flat angles C4'-P-C4' energy: -8.355 flat angles P-C4'-P energy: -4.530 tors. eta vs tors. theta energy: -10.219 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: 219 Temperature: 0.900000 Total energy: -245.818736 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -245.818736 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -246.840831 (E_RNA) where: Base-Base interactions energy: -159.670 where: short stacking energy: -71.329 Base-Backbone interact. energy: -0.723 local terms energy: -86.447392 where: bonds (distance) C4'-P energy: -17.037 bonds (distance) P-C4' energy: -17.054 flat angles C4'-P-C4' energy: -18.516 flat angles P-C4'-P energy: -10.647 tors. eta vs tors. theta energy: -23.194 Dist. restrs. and SS energy: 1.022 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 219 Temperature: 0.950000 Total energy: -225.783410 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -225.783410 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -225.865214 (E_RNA) where: Base-Base interactions energy: -148.908 where: short stacking energy: -66.948 Base-Backbone interact. energy: -1.190 local terms energy: -75.768180 where: bonds (distance) C4'-P energy: -17.176 bonds (distance) P-C4' energy: -15.980 flat angles C4'-P-C4' energy: -17.183 flat angles P-C4'-P energy: -8.083 tors. eta vs tors. theta energy: -17.345 Dist. restrs. and SS energy: 0.082 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 219 Temperature: 1.000000 Total energy: -238.390162 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -238.390162 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -238.819843 (E_RNA) where: Base-Base interactions energy: -161.974 where: short stacking energy: -65.764 Base-Backbone interact. energy: -1.318 local terms energy: -75.527345 where: bonds (distance) C4'-P energy: -14.535 bonds (distance) P-C4' energy: -16.199 flat angles C4'-P-C4' energy: -17.209 flat angles P-C4'-P energy: -6.299 tors. eta vs tors. theta energy: -21.285 Dist. restrs. and SS energy: 0.430 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 219 Temperature: 1.050000 Total energy: -208.891455 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -208.891455 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -209.151298 (E_RNA) where: Base-Base interactions energy: -140.131 where: short stacking energy: -67.322 Base-Backbone interact. energy: -0.351 local terms energy: -68.669372 where: bonds (distance) C4'-P energy: -12.109 bonds (distance) P-C4' energy: -14.435 flat angles C4'-P-C4' energy: -15.644 flat angles P-C4'-P energy: -9.987 tors. eta vs tors. theta energy: -16.494 Dist. restrs. and SS energy: 0.260 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 219 Temperature: 1.100000 Total energy: -200.701605 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -200.701605 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -200.730490 (E_RNA) where: Base-Base interactions energy: -139.567 where: short stacking energy: -66.122 Base-Backbone interact. energy: -0.256 local terms energy: -60.906540 where: bonds (distance) C4'-P energy: -8.119 bonds (distance) P-C4' energy: -15.011 flat angles C4'-P-C4' energy: -12.380 flat angles P-C4'-P energy: -9.609 tors. eta vs tors. theta energy: -15.787 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: 4 ===================================== Write number: 219 Temperature: 1.150000 Total energy: -212.196285 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -212.196285 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -212.424921 (E_RNA) where: Base-Base interactions energy: -144.134 where: short stacking energy: -67.398 Base-Backbone interact. energy: 0.319 local terms energy: -68.610308 where: bonds (distance) C4'-P energy: -13.994 bonds (distance) P-C4' energy: -13.147 flat angles C4'-P-C4' energy: -14.181 flat angles P-C4'-P energy: -9.755 tors. eta vs tors. theta energy: -17.533 Dist. restrs. and SS energy: 0.229 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 219 Temperature: 1.200000 Total energy: -190.098652 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -190.098652 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -190.178121 (E_RNA) where: Base-Base interactions energy: -115.386 where: short stacking energy: -59.047 Base-Backbone interact. energy: -0.125 local terms energy: -74.667591 where: bonds (distance) C4'-P energy: -12.947 bonds (distance) P-C4' energy: -17.153 flat angles C4'-P-C4' energy: -17.601 flat angles P-C4'-P energy: -11.729 tors. eta vs tors. theta energy: -15.238 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: 8, replica: 3 ===================================== Write number: 219 Temperature: 1.250000 Total energy: -162.593877 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -162.593877 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -162.644349 (E_RNA) where: Base-Base interactions energy: -108.265 where: short stacking energy: -49.507 Base-Backbone interact. energy: -0.021 local terms energy: -54.359080 where: bonds (distance) C4'-P energy: -10.464 bonds (distance) P-C4' energy: -11.788 flat angles C4'-P-C4' energy: -16.829 flat angles P-C4'-P energy: -4.419 tors. eta vs tors. theta energy: -10.858 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: 9, replica: 9 ===================================== Write number: 219 Temperature: 1.300000 Total energy: -168.449233 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -168.449233 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -168.507772 (E_RNA) where: Base-Base interactions energy: -96.439 where: short stacking energy: -38.850 Base-Backbone interact. energy: -0.081 local terms energy: -71.987673 where: bonds (distance) C4'-P energy: -16.445 bonds (distance) P-C4' energy: -17.972 flat angles C4'-P-C4' energy: -15.719 flat angles P-C4'-P energy: -9.386 tors. eta vs tors. theta energy: -12.467 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: 10, replica: 1 ===================================== Write number: 219 Temperature: 1.350000 Total energy: -155.453413 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -155.453413 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -155.557288 (E_RNA) where: Base-Base interactions energy: -95.240 where: short stacking energy: -47.785 Base-Backbone interact. energy: -0.165 local terms energy: -60.152373 where: bonds (distance) C4'-P energy: -14.976 bonds (distance) P-C4' energy: -14.378 flat angles C4'-P-C4' energy: -17.803 flat angles P-C4'-P energy: -8.242 tors. eta vs tors. theta energy: -4.753 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: 1, replica: 6 ===================================== Write number: 220 Temperature: 0.900000 Total energy: -236.231727 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -236.231727 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -236.755835 (E_RNA) where: Base-Base interactions energy: -153.278 where: short stacking energy: -69.107 Base-Backbone interact. energy: -0.187 local terms energy: -83.290352 where: bonds (distance) C4'-P energy: -15.207 bonds (distance) P-C4' energy: -15.895 flat angles C4'-P-C4' energy: -16.296 flat angles P-C4'-P energy: -15.199 tors. eta vs tors. theta energy: -20.693 Dist. restrs. and SS energy: 0.524 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 220 Temperature: 0.950000 Total energy: -224.935843 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -224.935843 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -225.289185 (E_RNA) where: Base-Base interactions energy: -155.207 where: short stacking energy: -62.203 Base-Backbone interact. energy: -0.777 local terms energy: -69.305206 where: bonds (distance) C4'-P energy: -13.113 bonds (distance) P-C4' energy: -16.727 flat angles C4'-P-C4' energy: -15.409 flat angles P-C4'-P energy: -10.678 tors. eta vs tors. theta energy: -13.377 Dist. restrs. and SS energy: 0.353 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 220 Temperature: 1.000000 Total energy: -237.603950 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -237.603950 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -237.684082 (E_RNA) where: Base-Base interactions energy: -159.651 where: short stacking energy: -65.376 Base-Backbone interact. energy: -0.704 local terms energy: -77.329040 where: bonds (distance) C4'-P energy: -17.426 bonds (distance) P-C4' energy: -14.313 flat angles C4'-P-C4' energy: -15.513 flat angles P-C4'-P energy: -9.337 tors. eta vs tors. theta energy: -20.740 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: 4, replica: 10 ===================================== Write number: 220 Temperature: 1.050000 Total energy: -237.240595 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -237.240595 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -237.503075 (E_RNA) where: Base-Base interactions energy: -159.025 where: short stacking energy: -67.132 Base-Backbone interact. energy: -0.040 local terms energy: -78.438658 where: bonds (distance) C4'-P energy: -15.811 bonds (distance) P-C4' energy: -15.958 flat angles C4'-P-C4' energy: -15.232 flat angles P-C4'-P energy: -8.216 tors. eta vs tors. theta energy: -23.222 Dist. restrs. and SS energy: 0.262 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 220 Temperature: 1.100000 Total energy: -204.908628 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -204.908628 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -205.123329 (E_RNA) where: Base-Base interactions energy: -140.336 where: short stacking energy: -60.832 Base-Backbone interact. energy: 0.423 local terms energy: -65.211267 where: bonds (distance) C4'-P energy: -11.217 bonds (distance) P-C4' energy: -14.147 flat angles C4'-P-C4' energy: -14.132 flat angles P-C4'-P energy: -10.052 tors. eta vs tors. theta energy: -15.663 Dist. restrs. and SS energy: 0.215 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 220 Temperature: 1.150000 Total energy: -192.189404 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -192.189404 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -192.242830 (E_RNA) where: Base-Base interactions energy: -119.968 where: short stacking energy: -65.630 Base-Backbone interact. energy: -0.375 local terms energy: -71.899771 where: bonds (distance) C4'-P energy: -15.579 bonds (distance) P-C4' energy: -14.392 flat angles C4'-P-C4' energy: -17.862 flat angles P-C4'-P energy: -6.464 tors. eta vs tors. theta energy: -17.603 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: 7, replica: 3 ===================================== Write number: 220 Temperature: 1.200000 Total energy: -171.787570 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -171.787570 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -171.966552 (E_RNA) where: Base-Base interactions energy: -106.935 where: short stacking energy: -48.494 Base-Backbone interact. energy: -0.162 local terms energy: -64.869828 where: bonds (distance) C4'-P energy: -15.474 bonds (distance) P-C4' energy: -15.169 flat angles C4'-P-C4' energy: -15.026 flat angles P-C4'-P energy: -4.032 tors. eta vs tors. theta energy: -15.168 Dist. restrs. and SS energy: 0.179 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 220 Temperature: 1.250000 Total energy: -170.667432 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -170.667432 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -170.987517 (E_RNA) where: Base-Base interactions energy: -104.973 where: short stacking energy: -51.933 Base-Backbone interact. energy: 0.820 local terms energy: -66.834204 where: bonds (distance) C4'-P energy: -14.143 bonds (distance) P-C4' energy: -16.233 flat angles C4'-P-C4' energy: -12.166 flat angles P-C4'-P energy: -11.499 tors. eta vs tors. theta energy: -12.793 Dist. restrs. and SS energy: 0.320 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 220 Temperature: 1.300000 Total energy: -179.383177 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -179.383177 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -179.514447 (E_RNA) where: Base-Base interactions energy: -114.262 where: short stacking energy: -56.479 Base-Backbone interact. energy: -0.021 local terms energy: -65.230661 where: bonds (distance) C4'-P energy: -12.934 bonds (distance) P-C4' energy: -15.263 flat angles C4'-P-C4' energy: -14.599 flat angles P-C4'-P energy: -4.913 tors. eta vs tors. theta energy: -17.521 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: 10, replica: 1 ===================================== Write number: 220 Temperature: 1.350000 Total energy: -156.092921 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -156.092921 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -156.092921 (E_RNA) where: Base-Base interactions energy: -91.779 where: short stacking energy: -36.955 Base-Backbone interact. energy: -0.098 local terms energy: -64.215651 where: bonds (distance) C4'-P energy: -14.366 bonds (distance) P-C4' energy: -15.855 flat angles C4'-P-C4' energy: -14.342 flat angles P-C4'-P energy: -12.676 tors. eta vs tors. theta energy: -6.977 Dist. restrs. and SS energy: 0.000 (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: 221 Temperature: 0.900000 Total energy: -232.323705 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -232.323705 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -232.667093 (E_RNA) where: Base-Base interactions energy: -153.401 where: short stacking energy: -69.298 Base-Backbone interact. energy: -1.239 local terms energy: -78.027718 where: bonds (distance) C4'-P energy: -17.049 bonds (distance) P-C4' energy: -12.433 flat angles C4'-P-C4' energy: -17.546 flat angles P-C4'-P energy: -8.581 tors. eta vs tors. theta energy: -22.419 Dist. restrs. and SS energy: 0.343 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 221 Temperature: 0.950000 Total energy: -242.316681 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -242.316681 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -242.657737 (E_RNA) where: Base-Base interactions energy: -168.413 where: short stacking energy: -70.858 Base-Backbone interact. energy: -0.088 local terms energy: -74.156488 where: bonds (distance) C4'-P energy: -15.605 bonds (distance) P-C4' energy: -10.987 flat angles C4'-P-C4' energy: -13.269 flat angles P-C4'-P energy: -14.848 tors. eta vs tors. theta energy: -19.448 Dist. restrs. and SS energy: 0.341 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 221 Temperature: 1.000000 Total energy: -223.834680 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -223.834680 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -224.007595 (E_RNA) where: Base-Base interactions energy: -148.045 where: short stacking energy: -65.551 Base-Backbone interact. energy: -0.417 local terms energy: -75.545361 where: bonds (distance) C4'-P energy: -17.039 bonds (distance) P-C4' energy: -12.306 flat angles C4'-P-C4' energy: -15.947 flat angles P-C4'-P energy: -9.874 tors. eta vs tors. theta energy: -20.379 Dist. restrs. and SS energy: 0.173 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 221 Temperature: 1.050000 Total energy: -209.836557 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -209.836557 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -210.006690 (E_RNA) where: Base-Base interactions energy: -134.176 where: short stacking energy: -55.448 Base-Backbone interact. energy: -0.082 local terms energy: -75.748324 where: bonds (distance) C4'-P energy: -18.511 bonds (distance) P-C4' energy: -14.500 flat angles C4'-P-C4' energy: -14.762 flat angles P-C4'-P energy: -12.114 tors. eta vs tors. theta energy: -15.861 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: 5, replica: 10 ===================================== Write number: 221 Temperature: 1.100000 Total energy: -221.056021 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -221.056021 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -221.193285 (E_RNA) where: Base-Base interactions energy: -149.164 where: short stacking energy: -62.316 Base-Backbone interact. energy: -0.083 local terms energy: -71.946548 where: bonds (distance) C4'-P energy: -7.982 bonds (distance) P-C4' energy: -13.676 flat angles C4'-P-C4' energy: -16.719 flat angles P-C4'-P energy: -12.461 tors. eta vs tors. theta energy: -21.108 Dist. restrs. and SS energy: 0.137 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 221 Temperature: 1.150000 Total energy: -182.964658 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -182.964658 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -183.097206 (E_RNA) where: Base-Base interactions energy: -109.247 where: short stacking energy: -61.716 Base-Backbone interact. energy: -0.042 local terms energy: -73.807905 where: bonds (distance) C4'-P energy: -14.569 bonds (distance) P-C4' energy: -16.229 flat angles C4'-P-C4' energy: -13.916 flat angles P-C4'-P energy: -13.254 tors. eta vs tors. theta energy: -15.840 Dist. restrs. and SS energy: 0.133 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 221 Temperature: 1.200000 Total energy: -167.421101 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -167.421101 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -167.718059 (E_RNA) where: Base-Base interactions energy: -106.517 where: short stacking energy: -47.361 Base-Backbone interact. energy: -0.136 local terms energy: -61.065067 where: bonds (distance) C4'-P energy: -15.625 bonds (distance) P-C4' energy: -8.847 flat angles C4'-P-C4' energy: -10.883 flat angles P-C4'-P energy: -11.367 tors. eta vs tors. theta energy: -14.343 Dist. restrs. and SS energy: 0.297 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 221 Temperature: 1.250000 Total energy: -158.938919 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -158.938919 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -158.938919 (E_RNA) where: Base-Base interactions energy: -108.039 where: short stacking energy: -44.474 Base-Backbone interact. energy: -0.067 local terms energy: -50.833046 where: bonds (distance) C4'-P energy: -7.258 bonds (distance) P-C4' energy: -12.787 flat angles C4'-P-C4' energy: -9.199 flat angles P-C4'-P energy: -10.567 tors. eta vs tors. theta energy: -11.023 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 221 Temperature: 1.300000 Total energy: -160.040401 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -160.040401 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -160.217878 (E_RNA) where: Base-Base interactions energy: -94.959 where: short stacking energy: -51.570 Base-Backbone interact. energy: -0.548 local terms energy: -64.710971 where: bonds (distance) C4'-P energy: -13.909 bonds (distance) P-C4' energy: -10.996 flat angles C4'-P-C4' energy: -17.153 flat angles P-C4'-P energy: -9.845 tors. eta vs tors. theta energy: -12.807 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: 1 ===================================== Write number: 221 Temperature: 1.350000 Total energy: -173.530994 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -173.530994 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -173.542003 (E_RNA) where: Base-Base interactions energy: -114.795 where: short stacking energy: -49.896 Base-Backbone interact. energy: 0.101 local terms energy: -58.847928 where: bonds (distance) C4'-P energy: -9.855 bonds (distance) P-C4' energy: -16.604 flat angles C4'-P-C4' energy: -14.546 flat angles P-C4'-P energy: -9.083 tors. eta vs tors. theta energy: -8.759 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: 1, replica: 2 ===================================== Write number: 222 Temperature: 0.900000 Total energy: -243.423372 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -243.423372 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -243.641153 (E_RNA) where: Base-Base interactions energy: -165.834 where: short stacking energy: -71.413 Base-Backbone interact. energy: -0.097 local terms energy: -77.710248 where: bonds (distance) C4'-P energy: -15.864 bonds (distance) P-C4' energy: -16.804 flat angles C4'-P-C4' energy: -14.734 flat angles P-C4'-P energy: -8.046 tors. eta vs tors. theta energy: -22.261 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: 2, replica: 6 ===================================== Write number: 222 Temperature: 0.950000 Total energy: -251.249957 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -251.249957 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -251.409434 (E_RNA) where: Base-Base interactions energy: -168.599 where: short stacking energy: -78.714 Base-Backbone interact. energy: -1.521 local terms energy: -81.289224 where: bonds (distance) C4'-P energy: -13.510 bonds (distance) P-C4' energy: -14.741 flat angles C4'-P-C4' energy: -15.942 flat angles P-C4'-P energy: -12.927 tors. eta vs tors. theta energy: -24.169 Dist. restrs. and SS energy: 0.159 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 222 Temperature: 1.000000 Total energy: -210.535068 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -210.535068 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -211.100420 (E_RNA) where: Base-Base interactions energy: -134.975 where: short stacking energy: -66.938 Base-Backbone interact. energy: -0.002 local terms energy: -76.123191 where: bonds (distance) C4'-P energy: -16.962 bonds (distance) P-C4' energy: -16.544 flat angles C4'-P-C4' energy: -12.888 flat angles P-C4'-P energy: -10.836 tors. eta vs tors. theta energy: -18.893 Dist. restrs. and SS energy: 0.565 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 222 Temperature: 1.050000 Total energy: -225.343632 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -225.343632 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -225.395767 (E_RNA) where: Base-Base interactions energy: -151.811 where: short stacking energy: -71.966 Base-Backbone interact. energy: -0.240 local terms energy: -73.344982 where: bonds (distance) C4'-P energy: -15.952 bonds (distance) P-C4' energy: -13.997 flat angles C4'-P-C4' energy: -11.400 flat angles P-C4'-P energy: -10.222 tors. eta vs tors. theta energy: -21.774 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: 222 Temperature: 1.100000 Total energy: -218.280604 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -218.280604 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -218.315873 (E_RNA) where: Base-Base interactions energy: -135.496 where: short stacking energy: -74.795 Base-Backbone interact. energy: -1.001 local terms energy: -81.818972 where: bonds (distance) C4'-P energy: -17.073 bonds (distance) P-C4' energy: -15.717 flat angles C4'-P-C4' energy: -14.856 flat angles P-C4'-P energy: -12.217 tors. eta vs tors. theta energy: -21.956 Dist. restrs. and SS energy: 0.035 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 222 Temperature: 1.150000 Total energy: -186.354591 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -186.354591 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -186.354591 (E_RNA) where: Base-Base interactions energy: -118.967 where: short stacking energy: -57.716 Base-Backbone interact. energy: 2.083 local terms energy: -69.471196 where: bonds (distance) C4'-P energy: -16.763 bonds (distance) P-C4' energy: -15.491 flat angles C4'-P-C4' energy: -12.563 flat angles P-C4'-P energy: -13.146 tors. eta vs tors. theta energy: -11.508 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: 7, replica: 9 ===================================== Write number: 222 Temperature: 1.200000 Total energy: -165.067824 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -165.067824 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -165.390788 (E_RNA) where: Base-Base interactions energy: -100.052 where: short stacking energy: -56.908 Base-Backbone interact. energy: -0.112 local terms energy: -65.226608 where: bonds (distance) C4'-P energy: -12.693 bonds (distance) P-C4' energy: -14.812 flat angles C4'-P-C4' energy: -14.965 flat angles P-C4'-P energy: -8.748 tors. eta vs tors. theta energy: -14.008 Dist. restrs. and SS energy: 0.323 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 222 Temperature: 1.250000 Total energy: -161.223772 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -161.223772 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -161.350781 (E_RNA) where: Base-Base interactions energy: -95.796 where: short stacking energy: -43.014 Base-Backbone interact. energy: -0.141 local terms energy: -65.413936 where: bonds (distance) C4'-P energy: -15.029 bonds (distance) P-C4' energy: -16.812 flat angles C4'-P-C4' energy: -14.547 flat angles P-C4'-P energy: -13.535 tors. eta vs tors. theta energy: -5.491 Dist. restrs. and SS energy: 0.127 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 222 Temperature: 1.300000 Total energy: -170.600025 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -170.600025 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -170.698259 (E_RNA) where: Base-Base interactions energy: -108.025 where: short stacking energy: -47.760 Base-Backbone interact. energy: -0.720 local terms energy: -61.953169 where: bonds (distance) C4'-P energy: -13.484 bonds (distance) P-C4' energy: -9.320 flat angles C4'-P-C4' energy: -16.555 flat angles P-C4'-P energy: -9.829 tors. eta vs tors. theta energy: -12.765 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: 10, replica: 8 ===================================== Write number: 222 Temperature: 1.350000 Total energy: -157.666100 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -157.666100 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -157.945149 (E_RNA) where: Base-Base interactions energy: -96.070 where: short stacking energy: -50.714 Base-Backbone interact. energy: -0.003 local terms energy: -61.872966 where: bonds (distance) C4'-P energy: -14.904 bonds (distance) P-C4' energy: -14.049 flat angles C4'-P-C4' energy: -13.332 flat angles P-C4'-P energy: -8.477 tors. eta vs tors. theta energy: -11.111 Dist. restrs. and SS energy: 0.279 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 223 Temperature: 0.900000 Total energy: -243.315209 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -243.315209 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -243.480062 (E_RNA) where: Base-Base interactions energy: -155.042 where: short stacking energy: -76.027 Base-Backbone interact. energy: -0.194 local terms energy: -88.243332 where: bonds (distance) C4'-P energy: -17.562 bonds (distance) P-C4' energy: -15.647 flat angles C4'-P-C4' energy: -18.734 flat angles P-C4'-P energy: -12.410 tors. eta vs tors. theta energy: -23.890 Dist. restrs. and SS energy: 0.165 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 223 Temperature: 0.950000 Total energy: -238.856606 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -238.856606 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -239.173003 (E_RNA) where: Base-Base interactions energy: -159.159 where: short stacking energy: -70.893 Base-Backbone interact. energy: -0.775 local terms energy: -79.239323 where: bonds (distance) C4'-P energy: -14.793 bonds (distance) P-C4' energy: -13.411 flat angles C4'-P-C4' energy: -16.804 flat angles P-C4'-P energy: -12.834 tors. eta vs tors. theta energy: -21.397 Dist. restrs. and SS energy: 0.316 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 223 Temperature: 1.000000 Total energy: -221.927292 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -221.927292 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -222.117663 (E_RNA) where: Base-Base interactions energy: -151.756 where: short stacking energy: -72.400 Base-Backbone interact. energy: -0.447 local terms energy: -69.914482 where: bonds (distance) C4'-P energy: -8.859 bonds (distance) P-C4' energy: -17.760 flat angles C4'-P-C4' energy: -14.025 flat angles P-C4'-P energy: -9.446 tors. eta vs tors. theta energy: -19.824 Dist. restrs. and SS energy: 0.190 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 223 Temperature: 1.050000 Total energy: -197.590495 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -197.590495 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -197.652185 (E_RNA) where: Base-Base interactions energy: -125.425 where: short stacking energy: -60.991 Base-Backbone interact. energy: -0.174 local terms energy: -72.053441 where: bonds (distance) C4'-P energy: -14.748 bonds (distance) P-C4' energy: -15.623 flat angles C4'-P-C4' energy: -17.413 flat angles P-C4'-P energy: -11.341 tors. eta vs tors. theta energy: -12.928 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: 5 ===================================== Write number: 223 Temperature: 1.100000 Total energy: -205.917889 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -205.917889 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -205.938558 (E_RNA) where: Base-Base interactions energy: -142.051 where: short stacking energy: -64.267 Base-Backbone interact. energy: -0.565 local terms energy: -63.322142 where: bonds (distance) C4'-P energy: -12.478 bonds (distance) P-C4' energy: -8.751 flat angles C4'-P-C4' energy: -15.133 flat angles P-C4'-P energy: -6.717 tors. eta vs tors. theta energy: -20.243 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: 6, replica: 9 ===================================== Write number: 223 Temperature: 1.150000 Total energy: -167.841144 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -167.841144 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -168.101911 (E_RNA) where: Base-Base interactions energy: -109.829 where: short stacking energy: -49.528 Base-Backbone interact. energy: -0.090 local terms energy: -58.182559 where: bonds (distance) C4'-P energy: -15.046 bonds (distance) P-C4' energy: -14.349 flat angles C4'-P-C4' energy: -12.441 flat angles P-C4'-P energy: -10.287 tors. eta vs tors. theta energy: -6.060 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: 7, replica: 7 ===================================== Write number: 223 Temperature: 1.200000 Total energy: -180.057470 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -180.057470 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -180.326874 (E_RNA) where: Base-Base interactions energy: -113.907 where: short stacking energy: -48.867 Base-Backbone interact. energy: -0.311 local terms energy: -66.108903 where: bonds (distance) C4'-P energy: -16.300 bonds (distance) P-C4' energy: -14.501 flat angles C4'-P-C4' energy: -12.741 flat angles P-C4'-P energy: -10.322 tors. eta vs tors. theta energy: -12.245 Dist. restrs. and SS energy: 0.269 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 223 Temperature: 1.250000 Total energy: -160.574724 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -160.574724 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -160.574724 (E_RNA) where: Base-Base interactions energy: -98.549 where: short stacking energy: -49.025 Base-Backbone interact. energy: -0.006 local terms energy: -62.019665 where: bonds (distance) C4'-P energy: -16.383 bonds (distance) P-C4' energy: -15.437 flat angles C4'-P-C4' energy: -12.814 flat angles P-C4'-P energy: -8.805 tors. eta vs tors. theta energy: -8.581 Dist. restrs. and SS energy: 0.000 (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: 223 Temperature: 1.300000 Total energy: -155.197209 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -155.197209 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -155.241634 (E_RNA) where: Base-Base interactions energy: -99.990 where: short stacking energy: -46.828 Base-Backbone interact. energy: -0.535 local terms energy: -54.716898 where: bonds (distance) C4'-P energy: -10.246 bonds (distance) P-C4' energy: -8.317 flat angles C4'-P-C4' energy: -13.535 flat angles P-C4'-P energy: -10.911 tors. eta vs tors. theta energy: -11.707 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: 10, replica: 8 ===================================== Write number: 223 Temperature: 1.350000 Total energy: -173.017332 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -173.017332 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -173.172691 (E_RNA) where: Base-Base interactions energy: -117.307 where: short stacking energy: -54.924 Base-Backbone interact. energy: -0.154 local terms energy: -55.711877 where: bonds (distance) C4'-P energy: -11.936 bonds (distance) P-C4' energy: -15.853 flat angles C4'-P-C4' energy: -8.500 flat angles P-C4'-P energy: -10.053 tors. eta vs tors. theta energy: -9.371 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: 6 ===================================== Write number: 224 Temperature: 0.900000 Total energy: -244.190115 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -244.190115 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -244.231697 (E_RNA) where: Base-Base interactions energy: -164.575 where: short stacking energy: -69.083 Base-Backbone interact. energy: -0.521 local terms energy: -79.135680 where: bonds (distance) C4'-P energy: -18.076 bonds (distance) P-C4' energy: -17.427 flat angles C4'-P-C4' energy: -11.612 flat angles P-C4'-P energy: -13.415 tors. eta vs tors. theta energy: -18.605 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: 2, replica: 2 ===================================== Write number: 224 Temperature: 0.950000 Total energy: -243.253420 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -243.253420 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -243.411174 (E_RNA) where: Base-Base interactions energy: -166.203 where: short stacking energy: -66.676 Base-Backbone interact. energy: -0.198 local terms energy: -77.009989 where: bonds (distance) C4'-P energy: -14.997 bonds (distance) P-C4' energy: -14.322 flat angles C4'-P-C4' energy: -16.707 flat angles P-C4'-P energy: -12.658 tors. eta vs tors. theta energy: -18.327 Dist. restrs. and SS energy: 0.158 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 224 Temperature: 1.000000 Total energy: -218.099505 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -218.099505 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -218.530980 (E_RNA) where: Base-Base interactions energy: -143.841 where: short stacking energy: -56.971 Base-Backbone interact. energy: -0.117 local terms energy: -74.573524 where: bonds (distance) C4'-P energy: -13.369 bonds (distance) P-C4' energy: -14.501 flat angles C4'-P-C4' energy: -14.784 flat angles P-C4'-P energy: -13.623 tors. eta vs tors. theta energy: -18.295 Dist. restrs. and SS energy: 0.431 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 224 Temperature: 1.050000 Total energy: -199.984387 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -199.984387 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -200.169099 (E_RNA) where: Base-Base interactions energy: -125.956 where: short stacking energy: -66.253 Base-Backbone interact. energy: -0.323 local terms energy: -73.890590 where: bonds (distance) C4'-P energy: -14.016 bonds (distance) P-C4' energy: -14.435 flat angles C4'-P-C4' energy: -15.388 flat angles P-C4'-P energy: -11.791 tors. eta vs tors. theta energy: -18.261 Dist. restrs. and SS energy: 0.185 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 224 Temperature: 1.100000 Total energy: -211.695309 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -211.695309 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -211.900845 (E_RNA) where: Base-Base interactions energy: -138.364 where: short stacking energy: -57.299 Base-Backbone interact. energy: -0.006 local terms energy: -73.530095 where: bonds (distance) C4'-P energy: -13.443 bonds (distance) P-C4' energy: -18.203 flat angles C4'-P-C4' energy: -14.413 flat angles P-C4'-P energy: -12.197 tors. eta vs tors. theta energy: -15.275 Dist. restrs. and SS energy: 0.206 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 224 Temperature: 1.150000 Total energy: -209.419932 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -209.419932 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -209.681340 (E_RNA) where: Base-Base interactions energy: -138.132 where: short stacking energy: -62.306 Base-Backbone interact. energy: 1.277 local terms energy: -72.826488 where: bonds (distance) C4'-P energy: -14.834 bonds (distance) P-C4' energy: -16.322 flat angles C4'-P-C4' energy: -14.173 flat angles P-C4'-P energy: -8.787 tors. eta vs tors. theta energy: -18.711 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: 7, replica: 7 ===================================== Write number: 224 Temperature: 1.200000 Total energy: -176.011369 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -176.011369 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -176.286227 (E_RNA) where: Base-Base interactions energy: -109.160 where: short stacking energy: -51.870 Base-Backbone interact. energy: -1.110 local terms energy: -66.016411 where: bonds (distance) C4'-P energy: -15.725 bonds (distance) P-C4' energy: -14.141 flat angles C4'-P-C4' energy: -14.135 flat angles P-C4'-P energy: -10.569 tors. eta vs tors. theta energy: -11.447 Dist. restrs. and SS energy: 0.275 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 224 Temperature: 1.250000 Total energy: -159.431783 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -159.431783 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -159.431783 (E_RNA) where: Base-Base interactions energy: -98.105 where: short stacking energy: -47.909 Base-Backbone interact. energy: -0.139 local terms energy: -61.187482 where: bonds (distance) C4'-P energy: -17.478 bonds (distance) P-C4' energy: -4.552 flat angles C4'-P-C4' energy: -15.502 flat angles P-C4'-P energy: -11.761 tors. eta vs tors. theta energy: -11.895 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 224 Temperature: 1.300000 Total energy: -163.657955 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -163.657955 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -163.661119 (E_RNA) where: Base-Base interactions energy: -109.226 where: short stacking energy: -47.554 Base-Backbone interact. energy: -0.274 local terms energy: -54.161831 where: bonds (distance) C4'-P energy: -12.462 bonds (distance) P-C4' energy: -15.328 flat angles C4'-P-C4' energy: -13.647 flat angles P-C4'-P energy: -5.960 tors. eta vs tors. theta energy: -6.764 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: 3 ===================================== Write number: 224 Temperature: 1.350000 Total energy: -156.811430 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -156.811430 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -156.936925 (E_RNA) where: Base-Base interactions energy: -95.949 where: short stacking energy: -39.822 Base-Backbone interact. energy: -1.192 local terms energy: -59.796806 where: bonds (distance) C4'-P energy: -10.371 bonds (distance) P-C4' energy: -15.782 flat angles C4'-P-C4' energy: -12.823 flat angles P-C4'-P energy: -9.107 tors. eta vs tors. theta energy: -11.715 Dist. restrs. and SS energy: 0.125 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 225 Temperature: 0.900000 Total energy: -251.411269 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -251.411269 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -251.904957 (E_RNA) where: Base-Base interactions energy: -169.659 where: short stacking energy: -68.279 Base-Backbone interact. energy: -0.985 local terms energy: -81.260922 where: bonds (distance) C4'-P energy: -16.345 bonds (distance) P-C4' energy: -16.650 flat angles C4'-P-C4' energy: -17.298 flat angles P-C4'-P energy: -9.557 tors. eta vs tors. theta energy: -21.411 Dist. restrs. and SS energy: 0.494 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 225 Temperature: 0.950000 Total energy: -242.931949 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -242.931949 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -243.336978 (E_RNA) where: Base-Base interactions energy: -162.929 where: short stacking energy: -67.541 Base-Backbone interact. energy: -0.401 local terms energy: -80.006433 where: bonds (distance) C4'-P energy: -15.989 bonds (distance) P-C4' energy: -15.142 flat angles C4'-P-C4' energy: -17.486 flat angles P-C4'-P energy: -12.888 tors. eta vs tors. theta energy: -18.503 Dist. restrs. and SS energy: 0.405 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 225 Temperature: 1.000000 Total energy: -214.720063 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -214.720063 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -214.764370 (E_RNA) where: Base-Base interactions energy: -142.545 where: short stacking energy: -67.216 Base-Backbone interact. energy: -0.005 local terms energy: -72.214686 where: bonds (distance) C4'-P energy: -11.078 bonds (distance) P-C4' energy: -17.315 flat angles C4'-P-C4' energy: -15.536 flat angles P-C4'-P energy: -10.890 tors. eta vs tors. theta energy: -17.395 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: 10 ===================================== Write number: 225 Temperature: 1.050000 Total energy: -213.953351 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -213.953351 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -214.111252 (E_RNA) where: Base-Base interactions energy: -138.188 where: short stacking energy: -61.776 Base-Backbone interact. energy: -0.267 local terms energy: -75.656345 where: bonds (distance) C4'-P energy: -15.608 bonds (distance) P-C4' energy: -15.381 flat angles C4'-P-C4' energy: -17.692 flat angles P-C4'-P energy: -12.038 tors. eta vs tors. theta energy: -14.937 Dist. restrs. and SS energy: 0.158 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 225 Temperature: 1.100000 Total energy: -210.055587 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -210.055587 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -210.314222 (E_RNA) where: Base-Base interactions energy: -133.645 where: short stacking energy: -65.041 Base-Backbone interact. energy: -0.605 local terms energy: -76.063851 where: bonds (distance) C4'-P energy: -15.496 bonds (distance) P-C4' energy: -18.034 flat angles C4'-P-C4' energy: -13.340 flat angles P-C4'-P energy: -9.811 tors. eta vs tors. theta energy: -19.383 Dist. restrs. and SS energy: 0.259 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 225 Temperature: 1.150000 Total energy: -171.316826 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -171.316826 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -171.377913 (E_RNA) where: Base-Base interactions energy: -118.061 where: short stacking energy: -51.871 Base-Backbone interact. energy: 0.041 local terms energy: -53.357821 where: bonds (distance) C4'-P energy: -11.837 bonds (distance) P-C4' energy: -10.803 flat angles C4'-P-C4' energy: -11.071 flat angles P-C4'-P energy: -10.186 tors. eta vs tors. theta energy: -9.460 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: 9 ===================================== Write number: 225 Temperature: 1.200000 Total energy: -212.093717 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -212.093717 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -212.432081 (E_RNA) where: Base-Base interactions energy: -141.240 where: short stacking energy: -55.531 Base-Backbone interact. energy: -0.020 local terms energy: -71.171540 where: bonds (distance) C4'-P energy: -14.780 bonds (distance) P-C4' energy: -16.758 flat angles C4'-P-C4' energy: -14.048 flat angles P-C4'-P energy: -10.147 tors. eta vs tors. theta energy: -15.439 Dist. restrs. and SS energy: 0.338 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 225 Temperature: 1.250000 Total energy: -177.502520 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -177.502520 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -177.670027 (E_RNA) where: Base-Base interactions energy: -111.466 where: short stacking energy: -52.671 Base-Backbone interact. energy: -0.008 local terms energy: -66.196782 where: bonds (distance) C4'-P energy: -16.532 bonds (distance) P-C4' energy: -11.082 flat angles C4'-P-C4' energy: -14.243 flat angles P-C4'-P energy: -9.421 tors. eta vs tors. theta energy: -14.920 Dist. restrs. and SS energy: 0.168 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 225 Temperature: 1.300000 Total energy: -153.902413 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -153.902413 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -153.932700 (E_RNA) where: Base-Base interactions energy: -97.903 where: short stacking energy: -46.006 Base-Backbone interact. energy: -0.141 local terms energy: -55.888309 where: bonds (distance) C4'-P energy: -14.328 bonds (distance) P-C4' energy: -9.887 flat angles C4'-P-C4' energy: -16.113 flat angles P-C4'-P energy: -8.546 tors. eta vs tors. theta energy: -7.015 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: 3 ===================================== Write number: 225 Temperature: 1.350000 Total energy: -140.746228 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -140.746228 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -141.185502 (E_RNA) where: Base-Base interactions energy: -90.169 where: short stacking energy: -29.441 Base-Backbone interact. energy: -0.508 local terms energy: -50.508965 where: bonds (distance) C4'-P energy: -16.557 bonds (distance) P-C4' energy: -11.581 flat angles C4'-P-C4' energy: -12.229 flat angles P-C4'-P energy: -6.596 tors. eta vs tors. theta energy: -3.545 Dist. restrs. and SS energy: 0.439 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 226 Temperature: 0.900000 Total energy: -236.460511 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -236.460511 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -236.533512 (E_RNA) where: Base-Base interactions energy: -162.502 where: short stacking energy: -61.820 Base-Backbone interact. energy: -0.300 local terms energy: -73.731015 where: bonds (distance) C4'-P energy: -15.919 bonds (distance) P-C4' energy: -17.459 flat angles C4'-P-C4' energy: -12.854 flat angles P-C4'-P energy: -7.231 tors. eta vs tors. theta energy: -20.268 Dist. restrs. and SS energy: 0.073 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 226 Temperature: 0.950000 Total energy: -227.003406 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -227.003406 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -227.150746 (E_RNA) where: Base-Base interactions energy: -150.101 where: short stacking energy: -62.383 Base-Backbone interact. energy: -0.753 local terms energy: -76.296539 where: bonds (distance) C4'-P energy: -11.999 bonds (distance) P-C4' energy: -15.883 flat angles C4'-P-C4' energy: -18.872 flat angles P-C4'-P energy: -12.452 tors. eta vs tors. theta energy: -17.091 Dist. restrs. and SS energy: 0.147 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 226 Temperature: 1.000000 Total energy: -210.702283 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -210.702283 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -211.079518 (E_RNA) where: Base-Base interactions energy: -144.310 where: short stacking energy: -70.918 Base-Backbone interact. energy: -0.845 local terms energy: -65.924166 where: bonds (distance) C4'-P energy: -13.170 bonds (distance) P-C4' energy: -15.980 flat angles C4'-P-C4' energy: -9.122 flat angles P-C4'-P energy: -11.444 tors. eta vs tors. theta energy: -16.208 Dist. restrs. and SS energy: 0.377 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 226 Temperature: 1.050000 Total energy: -233.237848 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -233.237848 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -233.274317 (E_RNA) where: Base-Base interactions energy: -154.857 where: short stacking energy: -64.747 Base-Backbone interact. energy: -0.031 local terms energy: -78.386240 where: bonds (distance) C4'-P energy: -14.052 bonds (distance) P-C4' energy: -16.671 flat angles C4'-P-C4' energy: -15.924 flat angles P-C4'-P energy: -11.653 tors. eta vs tors. theta energy: -20.087 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: 226 Temperature: 1.100000 Total energy: -197.518298 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -197.518298 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -197.671346 (E_RNA) where: Base-Base interactions energy: -124.463 where: short stacking energy: -60.112 Base-Backbone interact. energy: -0.402 local terms energy: -72.806444 where: bonds (distance) C4'-P energy: -13.306 bonds (distance) P-C4' energy: -14.384 flat angles C4'-P-C4' energy: -13.933 flat angles P-C4'-P energy: -12.328 tors. eta vs tors. theta energy: -18.856 Dist. restrs. and SS energy: 0.153 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 226 Temperature: 1.150000 Total energy: -191.384392 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -191.384392 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -191.408884 (E_RNA) where: Base-Base interactions energy: -119.066 where: short stacking energy: -58.724 Base-Backbone interact. energy: -1.199 local terms energy: -71.143524 where: bonds (distance) C4'-P energy: -13.319 bonds (distance) P-C4' energy: -16.851 flat angles C4'-P-C4' energy: -15.441 flat angles P-C4'-P energy: -11.983 tors. eta vs tors. theta energy: -13.550 Dist. restrs. and SS energy: 0.024 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 226 Temperature: 1.200000 Total energy: -198.505367 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -198.505367 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -198.767220 (E_RNA) where: Base-Base interactions energy: -139.503 where: short stacking energy: -59.281 Base-Backbone interact. energy: -0.008 local terms energy: -59.255474 where: bonds (distance) C4'-P energy: -7.845 bonds (distance) P-C4' energy: -12.993 flat angles C4'-P-C4' energy: -15.019 flat angles P-C4'-P energy: -7.523 tors. eta vs tors. theta energy: -15.875 Dist. restrs. and SS energy: 0.262 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 226 Temperature: 1.250000 Total energy: -183.945166 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -183.945166 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -184.375667 (E_RNA) where: Base-Base interactions energy: -124.032 where: short stacking energy: -51.859 Base-Backbone interact. energy: -0.055 local terms energy: -60.288788 where: bonds (distance) C4'-P energy: -14.317 bonds (distance) P-C4' energy: -13.892 flat angles C4'-P-C4' energy: -11.701 flat angles P-C4'-P energy: -8.841 tors. eta vs tors. theta energy: -11.538 Dist. restrs. and SS energy: 0.431 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 226 Temperature: 1.300000 Total energy: -166.146663 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -166.146663 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -166.146663 (E_RNA) where: Base-Base interactions energy: -100.895 where: short stacking energy: -48.895 Base-Backbone interact. energy: -0.022 local terms energy: -65.230266 where: bonds (distance) C4'-P energy: -16.192 bonds (distance) P-C4' energy: -16.484 flat angles C4'-P-C4' energy: -8.207 flat angles P-C4'-P energy: -13.314 tors. eta vs tors. theta energy: -11.033 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 226 Temperature: 1.350000 Total energy: -163.582208 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -163.582208 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -163.582208 (E_RNA) where: Base-Base interactions energy: -103.756 where: short stacking energy: -49.107 Base-Backbone interact. energy: -0.894 local terms energy: -58.932357 where: bonds (distance) C4'-P energy: -12.575 bonds (distance) P-C4' energy: -14.653 flat angles C4'-P-C4' energy: -11.239 flat angles P-C4'-P energy: -6.987 tors. eta vs tors. theta energy: -13.477 Dist. restrs. and SS energy: 0.000 (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: 227 Temperature: 0.900000 Total energy: -239.957463 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -239.957463 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -240.038911 (E_RNA) where: Base-Base interactions energy: -152.305 where: short stacking energy: -70.648 Base-Backbone interact. energy: -0.545 local terms energy: -87.188408 where: bonds (distance) C4'-P energy: -17.364 bonds (distance) P-C4' energy: -17.298 flat angles C4'-P-C4' energy: -16.956 flat angles P-C4'-P energy: -14.711 tors. eta vs tors. theta energy: -20.859 Dist. restrs. and SS energy: 0.081 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 227 Temperature: 0.950000 Total energy: -236.374504 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -236.374504 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -236.544329 (E_RNA) where: Base-Base interactions energy: -159.719 where: short stacking energy: -68.591 Base-Backbone interact. energy: -0.107 local terms energy: -76.718244 where: bonds (distance) C4'-P energy: -14.503 bonds (distance) P-C4' energy: -14.364 flat angles C4'-P-C4' energy: -17.558 flat angles P-C4'-P energy: -9.264 tors. eta vs tors. theta energy: -21.029 Dist. restrs. and SS energy: 0.170 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 227 Temperature: 1.000000 Total energy: -239.504255 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -239.504255 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -239.510734 (E_RNA) where: Base-Base interactions energy: -160.989 where: short stacking energy: -67.256 Base-Backbone interact. energy: -0.477 local terms energy: -78.044283 where: bonds (distance) C4'-P energy: -12.562 bonds (distance) P-C4' energy: -17.340 flat angles C4'-P-C4' energy: -17.385 flat angles P-C4'-P energy: -10.162 tors. eta vs tors. theta energy: -20.595 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: 4 ===================================== Write number: 227 Temperature: 1.050000 Total energy: -229.435135 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -229.435135 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -230.053266 (E_RNA) where: Base-Base interactions energy: -156.098 where: short stacking energy: -71.982 Base-Backbone interact. energy: -0.083 local terms energy: -73.872990 where: bonds (distance) C4'-P energy: -14.843 bonds (distance) P-C4' energy: -14.092 flat angles C4'-P-C4' energy: -14.814 flat angles P-C4'-P energy: -9.850 tors. eta vs tors. theta energy: -20.274 Dist. restrs. and SS energy: 0.618 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 227 Temperature: 1.100000 Total energy: -206.487993 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -206.487993 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -206.487993 (E_RNA) where: Base-Base interactions energy: -136.659 where: short stacking energy: -71.553 Base-Backbone interact. energy: -0.000 local terms energy: -69.828611 where: bonds (distance) C4'-P energy: -14.793 bonds (distance) P-C4' energy: -12.475 flat angles C4'-P-C4' energy: -10.538 flat angles P-C4'-P energy: -13.601 tors. eta vs tors. theta energy: -18.421 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: 6, replica: 9 ===================================== Write number: 227 Temperature: 1.150000 Total energy: -206.213464 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -206.213464 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -206.244224 (E_RNA) where: Base-Base interactions energy: -138.478 where: short stacking energy: -71.326 Base-Backbone interact. energy: -0.001 local terms energy: -67.765113 where: bonds (distance) C4'-P energy: -13.097 bonds (distance) P-C4' energy: -14.048 flat angles C4'-P-C4' energy: -12.710 flat angles P-C4'-P energy: -8.870 tors. eta vs tors. theta energy: -19.040 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: 227 Temperature: 1.200000 Total energy: -162.761117 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -162.761117 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -162.795930 (E_RNA) where: Base-Base interactions energy: -102.556 where: short stacking energy: -41.650 Base-Backbone interact. energy: -0.626 local terms energy: -59.614231 where: bonds (distance) C4'-P energy: -9.846 bonds (distance) P-C4' energy: -14.644 flat angles C4'-P-C4' energy: -15.616 flat angles P-C4'-P energy: -11.971 tors. eta vs tors. theta energy: -7.537 Dist. restrs. and SS energy: 0.035 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 227 Temperature: 1.250000 Total energy: -160.699728 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -160.699728 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -160.898164 (E_RNA) where: Base-Base interactions energy: -95.712 where: short stacking energy: -44.301 Base-Backbone interact. energy: -1.600 local terms energy: -63.587087 where: bonds (distance) C4'-P energy: -15.041 bonds (distance) P-C4' energy: -18.013 flat angles C4'-P-C4' energy: -13.684 flat angles P-C4'-P energy: -10.821 tors. eta vs tors. theta energy: -6.027 Dist. restrs. and SS energy: 0.198 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 227 Temperature: 1.300000 Total energy: -164.524568 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -164.524568 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -164.524568 (E_RNA) where: Base-Base interactions energy: -102.818 where: short stacking energy: -51.845 Base-Backbone interact. energy: -0.032 local terms energy: -61.674436 where: bonds (distance) C4'-P energy: -15.033 bonds (distance) P-C4' energy: -14.729 flat angles C4'-P-C4' energy: -12.043 flat angles P-C4'-P energy: -9.035 tors. eta vs tors. theta energy: -10.834 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 227 Temperature: 1.350000 Total energy: -148.982881 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -148.982881 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -149.015807 (E_RNA) where: Base-Base interactions energy: -90.659 where: short stacking energy: -45.312 Base-Backbone interact. energy: -0.112 local terms energy: -58.244730 where: bonds (distance) C4'-P energy: -12.536 bonds (distance) P-C4' energy: -12.020 flat angles C4'-P-C4' energy: -14.525 flat angles P-C4'-P energy: -10.598 tors. eta vs tors. theta energy: -8.564 Dist. restrs. and SS energy: 0.033 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 228 Temperature: 0.900000 Total energy: -236.555967 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -236.555967 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -236.772234 (E_RNA) where: Base-Base interactions energy: -156.406 where: short stacking energy: -72.740 Base-Backbone interact. energy: -0.658 local terms energy: -79.707555 where: bonds (distance) C4'-P energy: -11.299 bonds (distance) P-C4' energy: -17.736 flat angles C4'-P-C4' energy: -18.011 flat angles P-C4'-P energy: -11.180 tors. eta vs tors. theta energy: -21.481 Dist. restrs. and SS energy: 0.216 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 228 Temperature: 0.950000 Total energy: -241.184849 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -241.184849 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -241.230842 (E_RNA) where: Base-Base interactions energy: -163.499 where: short stacking energy: -67.401 Base-Backbone interact. energy: -1.498 local terms energy: -76.234535 where: bonds (distance) C4'-P energy: -12.040 bonds (distance) P-C4' energy: -14.821 flat angles C4'-P-C4' energy: -16.665 flat angles P-C4'-P energy: -10.522 tors. eta vs tors. theta energy: -22.186 Dist. restrs. and SS energy: 0.046 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 228 Temperature: 1.000000 Total energy: -238.168432 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -238.168432 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -238.168432 (E_RNA) where: Base-Base interactions energy: -165.916 where: short stacking energy: -69.197 Base-Backbone interact. energy: -0.002 local terms energy: -72.250699 where: bonds (distance) C4'-P energy: -12.226 bonds (distance) P-C4' energy: -13.278 flat angles C4'-P-C4' energy: -18.916 flat angles P-C4'-P energy: -6.196 tors. eta vs tors. theta energy: -21.635 Dist. restrs. and SS energy: 0.000 (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: 228 Temperature: 1.050000 Total energy: -223.862480 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -223.862480 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -223.863357 (E_RNA) where: Base-Base interactions energy: -142.566 where: short stacking energy: -67.597 Base-Backbone interact. energy: -0.664 local terms energy: -80.632955 where: bonds (distance) C4'-P energy: -16.056 bonds (distance) P-C4' energy: -14.092 flat angles C4'-P-C4' energy: -17.460 flat angles P-C4'-P energy: -12.612 tors. eta vs tors. theta energy: -20.413 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: 7 ===================================== Write number: 228 Temperature: 1.100000 Total energy: -201.935210 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -201.935210 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -201.935210 (E_RNA) where: Base-Base interactions energy: -131.161 where: short stacking energy: -58.861 Base-Backbone interact. energy: 0.328 local terms energy: -71.102998 where: bonds (distance) C4'-P energy: -12.553 bonds (distance) P-C4' energy: -17.516 flat angles C4'-P-C4' energy: -17.391 flat angles P-C4'-P energy: -4.344 tors. eta vs tors. theta energy: -19.299 Dist. restrs. and SS energy: 0.000 (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: 228 Temperature: 1.150000 Total energy: -200.214849 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -200.214849 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -200.411178 (E_RNA) where: Base-Base interactions energy: -136.209 where: short stacking energy: -58.887 Base-Backbone interact. energy: -0.009 local terms energy: -64.193278 where: bonds (distance) C4'-P energy: -11.014 bonds (distance) P-C4' energy: -16.283 flat angles C4'-P-C4' energy: -14.727 flat angles P-C4'-P energy: -6.933 tors. eta vs tors. theta energy: -15.236 Dist. restrs. and SS energy: 0.196 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 228 Temperature: 1.200000 Total energy: -162.425036 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -162.425036 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -162.830781 (E_RNA) where: Base-Base interactions energy: -97.516 where: short stacking energy: -49.064 Base-Backbone interact. energy: -0.056 local terms energy: -65.258534 where: bonds (distance) C4'-P energy: -15.066 bonds (distance) P-C4' energy: -14.747 flat angles C4'-P-C4' energy: -13.578 flat angles P-C4'-P energy: -12.179 tors. eta vs tors. theta energy: -9.689 Dist. restrs. and SS energy: 0.406 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 228 Temperature: 1.250000 Total energy: -168.013171 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -168.013171 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -168.047629 (E_RNA) where: Base-Base interactions energy: -104.854 where: short stacking energy: -53.878 Base-Backbone interact. energy: -0.023 local terms energy: -63.169888 where: bonds (distance) C4'-P energy: -12.674 bonds (distance) P-C4' energy: -12.788 flat angles C4'-P-C4' energy: -13.901 flat angles P-C4'-P energy: -8.789 tors. eta vs tors. theta energy: -15.017 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: 8 ===================================== Write number: 228 Temperature: 1.300000 Total energy: -177.228341 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -177.228341 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -177.385189 (E_RNA) where: Base-Base interactions energy: -106.029 where: short stacking energy: -56.549 Base-Backbone interact. energy: -0.071 local terms energy: -71.285399 where: bonds (distance) C4'-P energy: -12.885 bonds (distance) P-C4' energy: -13.084 flat angles C4'-P-C4' energy: -16.187 flat angles P-C4'-P energy: -10.756 tors. eta vs tors. theta energy: -18.374 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: 10, replica: 1 ===================================== Write number: 228 Temperature: 1.350000 Total energy: -143.414423 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -143.414423 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -143.424186 (E_RNA) where: Base-Base interactions energy: -89.602 where: short stacking energy: -44.571 Base-Backbone interact. energy: -0.081 local terms energy: -53.741736 where: bonds (distance) C4'-P energy: -10.496 bonds (distance) P-C4' energy: -11.473 flat angles C4'-P-C4' energy: -17.538 flat angles P-C4'-P energy: -8.804 tors. eta vs tors. theta energy: -5.431 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: 10 ===================================== Write number: 229 Temperature: 0.900000 Total energy: -248.056445 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -248.056445 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -248.098176 (E_RNA) where: Base-Base interactions energy: -166.131 where: short stacking energy: -73.447 Base-Backbone interact. energy: -0.207 local terms energy: -81.759931 where: bonds (distance) C4'-P energy: -17.045 bonds (distance) P-C4' energy: -13.281 flat angles C4'-P-C4' energy: -18.460 flat angles P-C4'-P energy: -11.352 tors. eta vs tors. theta energy: -21.622 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: 2, replica: 6 ===================================== Write number: 229 Temperature: 0.950000 Total energy: -243.428645 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -243.428645 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -244.025786 (E_RNA) where: Base-Base interactions energy: -168.749 where: short stacking energy: -63.613 Base-Backbone interact. energy: -1.038 local terms energy: -74.239149 where: bonds (distance) C4'-P energy: -11.415 bonds (distance) P-C4' energy: -14.680 flat angles C4'-P-C4' energy: -18.175 flat angles P-C4'-P energy: -11.391 tors. eta vs tors. theta energy: -18.578 Dist. restrs. and SS energy: 0.597 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 229 Temperature: 1.000000 Total energy: -234.582069 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -234.582069 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -234.663473 (E_RNA) where: Base-Base interactions energy: -155.343 where: short stacking energy: -64.217 Base-Backbone interact. energy: -0.871 local terms energy: -78.449586 where: bonds (distance) C4'-P energy: -13.413 bonds (distance) P-C4' energy: -16.659 flat angles C4'-P-C4' energy: -17.580 flat angles P-C4'-P energy: -12.104 tors. eta vs tors. theta energy: -18.693 Dist. restrs. and SS energy: 0.081 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 229 Temperature: 1.050000 Total energy: -202.967563 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -202.967563 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -203.052552 (E_RNA) where: Base-Base interactions energy: -137.307 where: short stacking energy: -68.197 Base-Backbone interact. energy: -0.167 local terms energy: -65.579073 where: bonds (distance) C4'-P energy: -9.056 bonds (distance) P-C4' energy: -14.585 flat angles C4'-P-C4' energy: -16.782 flat angles P-C4'-P energy: -7.899 tors. eta vs tors. theta energy: -17.258 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: 4 ===================================== Write number: 229 Temperature: 1.100000 Total energy: -220.668169 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -220.668169 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -220.860616 (E_RNA) where: Base-Base interactions energy: -146.235 where: short stacking energy: -68.749 Base-Backbone interact. energy: -0.046 local terms energy: -74.579839 where: bonds (distance) C4'-P energy: -14.018 bonds (distance) P-C4' energy: -13.389 flat angles C4'-P-C4' energy: -17.570 flat angles P-C4'-P energy: -8.264 tors. eta vs tors. theta energy: -21.338 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: 6, replica: 3 ===================================== Write number: 229 Temperature: 1.150000 Total energy: -179.451771 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -179.451771 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -179.773891 (E_RNA) where: Base-Base interactions energy: -106.392 where: short stacking energy: -54.383 Base-Backbone interact. energy: -0.962 local terms energy: -72.419666 where: bonds (distance) C4'-P energy: -14.383 bonds (distance) P-C4' energy: -14.659 flat angles C4'-P-C4' energy: -15.717 flat angles P-C4'-P energy: -8.765 tors. eta vs tors. theta energy: -18.896 Dist. restrs. and SS energy: 0.322 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 229 Temperature: 1.200000 Total energy: -199.094878 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -199.094878 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -199.959135 (E_RNA) where: Base-Base interactions energy: -130.364 where: short stacking energy: -56.309 Base-Backbone interact. energy: -1.344 local terms energy: -68.251153 where: bonds (distance) C4'-P energy: -12.665 bonds (distance) P-C4' energy: -16.607 flat angles C4'-P-C4' energy: -16.944 flat angles P-C4'-P energy: -8.121 tors. eta vs tors. theta energy: -13.915 Dist. restrs. and SS energy: 0.864 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 229 Temperature: 1.250000 Total energy: -194.458428 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -194.458428 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -194.893726 (E_RNA) where: Base-Base interactions energy: -124.306 where: short stacking energy: -48.048 Base-Backbone interact. energy: -0.092 local terms energy: -70.496442 where: bonds (distance) C4'-P energy: -12.950 bonds (distance) P-C4' energy: -13.715 flat angles C4'-P-C4' energy: -14.017 flat angles P-C4'-P energy: -14.594 tors. eta vs tors. theta energy: -15.221 Dist. restrs. and SS energy: 0.435 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 229 Temperature: 1.300000 Total energy: -166.753710 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -166.753710 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -166.756998 (E_RNA) where: Base-Base interactions energy: -108.300 where: short stacking energy: -56.626 Base-Backbone interact. energy: -0.071 local terms energy: -58.386073 where: bonds (distance) C4'-P energy: -8.133 bonds (distance) P-C4' energy: -14.635 flat angles C4'-P-C4' energy: -12.367 flat angles P-C4'-P energy: -6.644 tors. eta vs tors. theta energy: -16.607 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: 229 Temperature: 1.350000 Total energy: -159.859720 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -159.859720 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -159.930676 (E_RNA) where: Base-Base interactions energy: -97.579 where: short stacking energy: -45.844 Base-Backbone interact. energy: -0.241 local terms energy: -62.110405 where: bonds (distance) C4'-P energy: -14.975 bonds (distance) P-C4' energy: -9.832 flat angles C4'-P-C4' energy: -14.049 flat angles P-C4'-P energy: -10.609 tors. eta vs tors. theta energy: -12.646 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: 1, replica: 6 ===================================== Write number: 230 Temperature: 0.900000 Total energy: -224.284876 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -224.284876 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -224.296823 (E_RNA) where: Base-Base interactions energy: -147.148 where: short stacking energy: -72.264 Base-Backbone interact. energy: -0.067 local terms energy: -77.081862 where: bonds (distance) C4'-P energy: -14.421 bonds (distance) P-C4' energy: -17.327 flat angles C4'-P-C4' energy: -15.314 flat angles P-C4'-P energy: -10.007 tors. eta vs tors. theta energy: -20.013 Dist. restrs. and SS energy: 0.012 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 230 Temperature: 0.950000 Total energy: -247.757647 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -247.757647 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -248.151197 (E_RNA) where: Base-Base interactions energy: -162.752 where: short stacking energy: -79.370 Base-Backbone interact. energy: -0.842 local terms energy: -84.556511 where: bonds (distance) C4'-P energy: -17.285 bonds (distance) P-C4' energy: -14.895 flat angles C4'-P-C4' energy: -18.946 flat angles P-C4'-P energy: -10.850 tors. eta vs tors. theta energy: -22.580 Dist. restrs. and SS energy: 0.394 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 230 Temperature: 1.000000 Total energy: -234.022014 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -234.022014 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -234.045391 (E_RNA) where: Base-Base interactions energy: -160.451 where: short stacking energy: -71.185 Base-Backbone interact. energy: -0.191 local terms energy: -73.403626 where: bonds (distance) C4'-P energy: -15.935 bonds (distance) P-C4' energy: -16.592 flat angles C4'-P-C4' energy: -9.241 flat angles P-C4'-P energy: -11.983 tors. eta vs tors. theta energy: -19.652 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: 4, replica: 7 ===================================== Write number: 230 Temperature: 1.050000 Total energy: -199.912536 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -199.912536 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -199.912536 (E_RNA) where: Base-Base interactions energy: -129.473 where: short stacking energy: -56.407 Base-Backbone interact. energy: -0.199 local terms energy: -70.240438 where: bonds (distance) C4'-P energy: -14.765 bonds (distance) P-C4' energy: -14.094 flat angles C4'-P-C4' energy: -14.927 flat angles P-C4'-P energy: -12.600 tors. eta vs tors. theta energy: -13.854 Dist. restrs. and SS energy: 0.000 (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: 230 Temperature: 1.100000 Total energy: -220.179324 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -220.179324 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -220.370940 (E_RNA) where: Base-Base interactions energy: -153.770 where: short stacking energy: -60.963 Base-Backbone interact. energy: 1.040 local terms energy: -67.640510 where: bonds (distance) C4'-P energy: -13.219 bonds (distance) P-C4' energy: -12.059 flat angles C4'-P-C4' energy: -13.233 flat angles P-C4'-P energy: -9.904 tors. eta vs tors. theta energy: -19.224 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: 6, replica: 3 ===================================== Write number: 230 Temperature: 1.150000 Total energy: -196.135865 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -196.135865 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -196.189943 (E_RNA) where: Base-Base interactions energy: -130.726 where: short stacking energy: -61.287 Base-Backbone interact. energy: -0.931 local terms energy: -64.533342 where: bonds (distance) C4'-P energy: -7.494 bonds (distance) P-C4' energy: -13.022 flat angles C4'-P-C4' energy: -15.633 flat angles P-C4'-P energy: -10.560 tors. eta vs tors. theta energy: -17.824 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: 230 Temperature: 1.200000 Total energy: -186.842000 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -186.842000 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -186.857210 (E_RNA) where: Base-Base interactions energy: -122.234 where: short stacking energy: -59.264 Base-Backbone interact. energy: -0.118 local terms energy: -64.505138 where: bonds (distance) C4'-P energy: -9.663 bonds (distance) P-C4' energy: -14.595 flat angles C4'-P-C4' energy: -16.818 flat angles P-C4'-P energy: -9.695 tors. eta vs tors. theta energy: -13.734 Dist. restrs. and SS energy: 0.015 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 230 Temperature: 1.250000 Total energy: -182.567664 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -182.567664 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -182.567664 (E_RNA) where: Base-Base interactions energy: -125.650 where: short stacking energy: -60.286 Base-Backbone interact. energy: 1.726 local terms energy: -58.643270 where: bonds (distance) C4'-P energy: -14.150 bonds (distance) P-C4' energy: -12.958 flat angles C4'-P-C4' energy: -13.987 flat angles P-C4'-P energy: -9.044 tors. eta vs tors. theta energy: -8.505 Dist. restrs. and SS energy: 0.000 (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: 230 Temperature: 1.300000 Total energy: -171.369293 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -171.369293 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -171.410435 (E_RNA) where: Base-Base interactions energy: -112.355 where: short stacking energy: -50.593 Base-Backbone interact. energy: -0.115 local terms energy: -58.940655 where: bonds (distance) C4'-P energy: -13.436 bonds (distance) P-C4' energy: -15.942 flat angles C4'-P-C4' energy: -16.791 flat angles P-C4'-P energy: -7.499 tors. eta vs tors. theta energy: -5.274 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: 10, replica: 5 ===================================== Write number: 230 Temperature: 1.350000 Total energy: -164.599950 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -164.599950 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -164.713843 (E_RNA) where: Base-Base interactions energy: -103.989 where: short stacking energy: -48.853 Base-Backbone interact. energy: -0.134 local terms energy: -60.590503 where: bonds (distance) C4'-P energy: -8.856 bonds (distance) P-C4' energy: -10.527 flat angles C4'-P-C4' energy: -17.292 flat angles P-C4'-P energy: -14.272 tors. eta vs tors. theta energy: -9.643 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: 1, replica: 6 ===================================== Write number: 231 Temperature: 0.900000 Total energy: -249.468121 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -249.468121 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -249.875015 (E_RNA) where: Base-Base interactions energy: -168.267 where: short stacking energy: -80.382 Base-Backbone interact. energy: -0.412 local terms energy: -81.195631 where: bonds (distance) C4'-P energy: -15.657 bonds (distance) P-C4' energy: -13.194 flat angles C4'-P-C4' energy: -18.454 flat angles P-C4'-P energy: -11.331 tors. eta vs tors. theta energy: -22.559 Dist. restrs. and SS energy: 0.407 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 231 Temperature: 0.950000 Total energy: -239.461235 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -239.461235 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -239.577308 (E_RNA) where: Base-Base interactions energy: -160.359 where: short stacking energy: -63.961 Base-Backbone interact. energy: -1.026 local terms energy: -78.193011 where: bonds (distance) C4'-P energy: -15.680 bonds (distance) P-C4' energy: -17.146 flat angles C4'-P-C4' energy: -16.596 flat angles P-C4'-P energy: -10.310 tors. eta vs tors. theta energy: -18.461 Dist. restrs. and SS energy: 0.116 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 231 Temperature: 1.000000 Total energy: -236.659136 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -236.659136 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -237.129812 (E_RNA) where: Base-Base interactions energy: -164.697 where: short stacking energy: -72.958 Base-Backbone interact. energy: -0.087 local terms energy: -72.345870 where: bonds (distance) C4'-P energy: -16.528 bonds (distance) P-C4' energy: -12.694 flat angles C4'-P-C4' energy: -15.754 flat angles P-C4'-P energy: -9.194 tors. eta vs tors. theta energy: -18.176 Dist. restrs. and SS energy: 0.471 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 231 Temperature: 1.050000 Total energy: -231.061286 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -231.061286 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -231.197878 (E_RNA) where: Base-Base interactions energy: -151.758 where: short stacking energy: -66.823 Base-Backbone interact. energy: -0.151 local terms energy: -79.289224 where: bonds (distance) C4'-P energy: -9.242 bonds (distance) P-C4' energy: -15.276 flat angles C4'-P-C4' energy: -18.460 flat angles P-C4'-P energy: -12.971 tors. eta vs tors. theta energy: -23.340 Dist. restrs. and SS energy: 0.137 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 231 Temperature: 1.100000 Total energy: -198.992591 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -198.992591 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -199.285177 (E_RNA) where: Base-Base interactions energy: -130.376 where: short stacking energy: -51.306 Base-Backbone interact. energy: -0.630 local terms energy: -68.279038 where: bonds (distance) C4'-P energy: -11.014 bonds (distance) P-C4' energy: -15.907 flat angles C4'-P-C4' energy: -17.391 flat angles P-C4'-P energy: -10.011 tors. eta vs tors. theta energy: -13.957 Dist. restrs. and SS energy: 0.293 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 231 Temperature: 1.150000 Total energy: -180.827846 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -180.827846 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -180.938672 (E_RNA) where: Base-Base interactions energy: -116.205 where: short stacking energy: -51.691 Base-Backbone interact. energy: -0.703 local terms energy: -64.031016 where: bonds (distance) C4'-P energy: -16.059 bonds (distance) P-C4' energy: -12.682 flat angles C4'-P-C4' energy: -17.444 flat angles P-C4'-P energy: -5.733 tors. eta vs tors. theta energy: -12.113 Dist. restrs. and SS energy: 0.111 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 231 Temperature: 1.200000 Total energy: -205.457583 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -205.457583 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -206.055539 (E_RNA) where: Base-Base interactions energy: -134.358 where: short stacking energy: -60.385 Base-Backbone interact. energy: -0.182 local terms energy: -71.515882 where: bonds (distance) C4'-P energy: -14.523 bonds (distance) P-C4' energy: -15.424 flat angles C4'-P-C4' energy: -12.866 flat angles P-C4'-P energy: -10.842 tors. eta vs tors. theta energy: -17.862 Dist. restrs. and SS energy: 0.598 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 231 Temperature: 1.250000 Total energy: -182.337269 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -182.337269 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -182.511638 (E_RNA) where: Base-Base interactions energy: -119.099 where: short stacking energy: -64.574 Base-Backbone interact. energy: 0.551 local terms energy: -63.963670 where: bonds (distance) C4'-P energy: -9.994 bonds (distance) P-C4' energy: -12.777 flat angles C4'-P-C4' energy: -17.462 flat angles P-C4'-P energy: -9.702 tors. eta vs tors. theta energy: -14.029 Dist. restrs. and SS energy: 0.174 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 231 Temperature: 1.300000 Total energy: -163.264824 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -163.264824 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -163.283218 (E_RNA) where: Base-Base interactions energy: -103.104 where: short stacking energy: -55.140 Base-Backbone interact. energy: -0.071 local terms energy: -60.108084 where: bonds (distance) C4'-P energy: -15.069 bonds (distance) P-C4' energy: -15.907 flat angles C4'-P-C4' energy: -10.675 flat angles P-C4'-P energy: -6.697 tors. eta vs tors. theta energy: -11.761 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: 231 Temperature: 1.350000 Total energy: -148.181590 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -148.181590 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -148.181906 (E_RNA) where: Base-Base interactions energy: -89.179 where: short stacking energy: -43.513 Base-Backbone interact. energy: -0.159 local terms energy: -58.843774 where: bonds (distance) C4'-P energy: -13.009 bonds (distance) P-C4' energy: -15.156 flat angles C4'-P-C4' energy: -14.782 flat angles P-C4'-P energy: -7.964 tors. eta vs tors. theta energy: -7.932 Dist. restrs. and SS energy: 0.000 (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: 232 Temperature: 0.900000 Total energy: -238.941007 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -238.941007 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -239.318822 (E_RNA) where: Base-Base interactions energy: -155.881 where: short stacking energy: -65.962 Base-Backbone interact. energy: -0.730 local terms energy: -82.707557 where: bonds (distance) C4'-P energy: -16.097 bonds (distance) P-C4' energy: -16.801 flat angles C4'-P-C4' energy: -17.373 flat angles P-C4'-P energy: -12.915 tors. eta vs tors. theta energy: -19.522 Dist. restrs. and SS energy: 0.378 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 232 Temperature: 0.950000 Total energy: -234.901866 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -234.901866 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -235.046816 (E_RNA) where: Base-Base interactions energy: -160.141 where: short stacking energy: -66.615 Base-Backbone interact. energy: -0.779 local terms energy: -74.126179 where: bonds (distance) C4'-P energy: -15.442 bonds (distance) P-C4' energy: -13.405 flat angles C4'-P-C4' energy: -12.790 flat angles P-C4'-P energy: -9.924 tors. eta vs tors. theta energy: -22.565 Dist. restrs. and SS energy: 0.145 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 232 Temperature: 1.000000 Total energy: -229.103369 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -229.103369 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -229.122347 (E_RNA) where: Base-Base interactions energy: -148.898 where: short stacking energy: -69.859 Base-Backbone interact. energy: -0.240 local terms energy: -79.984537 where: bonds (distance) C4'-P energy: -14.967 bonds (distance) P-C4' energy: -17.187 flat angles C4'-P-C4' energy: -19.143 flat angles P-C4'-P energy: -9.495 tors. eta vs tors. theta energy: -19.193 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: 4 ===================================== Write number: 232 Temperature: 1.050000 Total energy: -211.014091 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -211.014091 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -211.170665 (E_RNA) where: Base-Base interactions energy: -146.528 where: short stacking energy: -61.857 Base-Backbone interact. energy: 1.006 local terms energy: -65.648400 where: bonds (distance) C4'-P energy: -11.546 bonds (distance) P-C4' energy: -16.850 flat angles C4'-P-C4' energy: -13.880 flat angles P-C4'-P energy: -8.419 tors. eta vs tors. theta energy: -14.955 Dist. restrs. and SS energy: 0.157 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 232 Temperature: 1.100000 Total energy: -193.196222 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -193.196222 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -193.316402 (E_RNA) where: Base-Base interactions energy: -130.796 where: short stacking energy: -63.224 Base-Backbone interact. energy: -0.254 local terms energy: -62.267175 where: bonds (distance) C4'-P energy: -10.346 bonds (distance) P-C4' energy: -12.453 flat angles C4'-P-C4' energy: -15.658 flat angles P-C4'-P energy: -6.961 tors. eta vs tors. theta energy: -16.849 Dist. restrs. and SS energy: 0.120 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 232 Temperature: 1.150000 Total energy: -186.706150 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -186.706150 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -186.775506 (E_RNA) where: Base-Base interactions energy: -116.878 where: short stacking energy: -60.921 Base-Backbone interact. energy: 0.374 local terms energy: -70.271868 where: bonds (distance) C4'-P energy: -9.055 bonds (distance) P-C4' energy: -16.251 flat angles C4'-P-C4' energy: -15.348 flat angles P-C4'-P energy: -10.292 tors. eta vs tors. theta energy: -19.325 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: 3 ===================================== Write number: 232 Temperature: 1.200000 Total energy: -190.332528 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -190.332528 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -190.347624 (E_RNA) where: Base-Base interactions energy: -118.630 where: short stacking energy: -57.803 Base-Backbone interact. energy: -0.165 local terms energy: -71.552894 where: bonds (distance) C4'-P energy: -13.780 bonds (distance) P-C4' energy: -14.458 flat angles C4'-P-C4' energy: -18.349 flat angles P-C4'-P energy: -8.065 tors. eta vs tors. theta energy: -16.902 Dist. restrs. and SS energy: 0.015 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 232 Temperature: 1.250000 Total energy: -162.545600 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -162.545600 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -162.611465 (E_RNA) where: Base-Base interactions energy: -104.084 where: short stacking energy: -46.350 Base-Backbone interact. energy: -0.596 local terms energy: -57.931340 where: bonds (distance) C4'-P energy: -12.043 bonds (distance) P-C4' energy: -9.807 flat angles C4'-P-C4' energy: -18.018 flat angles P-C4'-P energy: -7.500 tors. eta vs tors. theta energy: -10.563 Dist. restrs. and SS energy: 0.066 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 232 Temperature: 1.300000 Total energy: -158.578647 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -158.578647 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -158.610270 (E_RNA) where: Base-Base interactions energy: -91.619 where: short stacking energy: -34.869 Base-Backbone interact. energy: 0.162 local terms energy: -67.153742 where: bonds (distance) C4'-P energy: -18.217 bonds (distance) P-C4' energy: -14.190 flat angles C4'-P-C4' energy: -16.691 flat angles P-C4'-P energy: -10.451 tors. eta vs tors. theta energy: -7.605 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: 10, replica: 5 ===================================== Write number: 232 Temperature: 1.350000 Total energy: -155.761817 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -155.761817 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -155.947652 (E_RNA) where: Base-Base interactions energy: -95.843 where: short stacking energy: -37.779 Base-Backbone interact. energy: -0.238 local terms energy: -59.866065 where: bonds (distance) C4'-P energy: -14.536 bonds (distance) P-C4' energy: -11.549 flat angles C4'-P-C4' energy: -15.105 flat angles P-C4'-P energy: -11.662 tors. eta vs tors. theta energy: -7.013 Dist. restrs. and SS energy: 0.186 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 233 Temperature: 0.900000 Total energy: -241.770365 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -241.770365 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -241.887840 (E_RNA) where: Base-Base interactions energy: -162.924 where: short stacking energy: -68.961 Base-Backbone interact. energy: -0.344 local terms energy: -78.619996 where: bonds (distance) C4'-P energy: -12.413 bonds (distance) P-C4' energy: -17.086 flat angles C4'-P-C4' energy: -16.161 flat angles P-C4'-P energy: -13.718 tors. eta vs tors. theta energy: -19.243 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: 6 ===================================== Write number: 233 Temperature: 0.950000 Total energy: -233.607494 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -233.607494 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -233.757160 (E_RNA) where: Base-Base interactions energy: -154.448 where: short stacking energy: -69.473 Base-Backbone interact. energy: -0.024 local terms energy: -79.285080 where: bonds (distance) C4'-P energy: -14.176 bonds (distance) P-C4' energy: -18.777 flat angles C4'-P-C4' energy: -13.416 flat angles P-C4'-P energy: -13.719 tors. eta vs tors. theta energy: -19.197 Dist. restrs. and SS energy: 0.150 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 233 Temperature: 1.000000 Total energy: -230.411079 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -230.411079 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -230.519474 (E_RNA) where: Base-Base interactions energy: -151.023 where: short stacking energy: -60.438 Base-Backbone interact. energy: -0.346 local terms energy: -79.149584 where: bonds (distance) C4'-P energy: -14.064 bonds (distance) P-C4' energy: -17.343 flat angles C4'-P-C4' energy: -16.582 flat angles P-C4'-P energy: -10.683 tors. eta vs tors. theta energy: -20.477 Dist. restrs. and SS energy: 0.108 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 233 Temperature: 1.050000 Total energy: -222.052350 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -222.052350 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -222.238250 (E_RNA) where: Base-Base interactions energy: -154.706 where: short stacking energy: -69.993 Base-Backbone interact. energy: -0.443 local terms energy: -67.089343 where: bonds (distance) C4'-P energy: -6.107 bonds (distance) P-C4' energy: -15.486 flat angles C4'-P-C4' energy: -12.431 flat angles P-C4'-P energy: -9.848 tors. eta vs tors. theta energy: -23.218 Dist. restrs. and SS energy: 0.186 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 233 Temperature: 1.100000 Total energy: -212.164324 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -212.164324 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -212.227518 (E_RNA) where: Base-Base interactions energy: -138.633 where: short stacking energy: -57.379 Base-Backbone interact. energy: -0.029 local terms energy: -73.564828 where: bonds (distance) C4'-P energy: -13.849 bonds (distance) P-C4' energy: -15.089 flat angles C4'-P-C4' energy: -15.760 flat angles P-C4'-P energy: -13.457 tors. eta vs tors. theta energy: -15.410 Dist. restrs. and SS energy: 0.063 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 233 Temperature: 1.150000 Total energy: -206.636577 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -206.636577 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -206.714386 (E_RNA) where: Base-Base interactions energy: -131.183 where: short stacking energy: -55.934 Base-Backbone interact. energy: -0.013 local terms energy: -75.517677 where: bonds (distance) C4'-P energy: -16.175 bonds (distance) P-C4' energy: -17.486 flat angles C4'-P-C4' energy: -16.165 flat angles P-C4'-P energy: -10.357 tors. eta vs tors. theta energy: -15.335 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: 3 ===================================== Write number: 233 Temperature: 1.200000 Total energy: -198.541251 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -198.541251 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -198.712684 (E_RNA) where: Base-Base interactions energy: -131.083 where: short stacking energy: -47.692 Base-Backbone interact. energy: -1.042 local terms energy: -66.587732 where: bonds (distance) C4'-P energy: -12.520 bonds (distance) P-C4' energy: -12.110 flat angles C4'-P-C4' energy: -13.616 flat angles P-C4'-P energy: -11.548 tors. eta vs tors. theta energy: -16.794 Dist. restrs. and SS energy: 0.171 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 233 Temperature: 1.250000 Total energy: -195.412511 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -195.412511 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -195.412511 (E_RNA) where: Base-Base interactions energy: -125.812 where: short stacking energy: -53.560 Base-Backbone interact. energy: -0.240 local terms energy: -69.360231 where: bonds (distance) C4'-P energy: -17.766 bonds (distance) P-C4' energy: -15.999 flat angles C4'-P-C4' energy: -13.397 flat angles P-C4'-P energy: -5.367 tors. eta vs tors. theta energy: -16.831 Dist. restrs. and SS energy: 0.000 (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: 233 Temperature: 1.300000 Total energy: -168.029965 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -168.029965 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -168.083631 (E_RNA) where: Base-Base interactions energy: -104.432 where: short stacking energy: -51.209 Base-Backbone interact. energy: -0.252 local terms energy: -63.399212 where: bonds (distance) C4'-P energy: -16.594 bonds (distance) P-C4' energy: -16.174 flat angles C4'-P-C4' energy: -13.987 flat angles P-C4'-P energy: -8.320 tors. eta vs tors. theta energy: -8.323 Dist. restrs. and SS energy: 0.054 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 233 Temperature: 1.350000 Total energy: -181.455598 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -181.455598 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -181.602146 (E_RNA) where: Base-Base interactions energy: -120.700 where: short stacking energy: -54.076 Base-Backbone interact. energy: -0.850 local terms energy: -60.051339 where: bonds (distance) C4'-P energy: -14.466 bonds (distance) P-C4' energy: -12.664 flat angles C4'-P-C4' energy: -14.655 flat angles P-C4'-P energy: -6.178 tors. eta vs tors. theta energy: -12.088 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: 1, replica: 6 ===================================== Write number: 234 Temperature: 0.900000 Total energy: -252.316783 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -252.316783 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -252.590416 (E_RNA) where: Base-Base interactions energy: -166.716 where: short stacking energy: -77.277 Base-Backbone interact. energy: -0.788 local terms energy: -85.085765 where: bonds (distance) C4'-P energy: -15.534 bonds (distance) P-C4' energy: -14.418 flat angles C4'-P-C4' energy: -17.189 flat angles P-C4'-P energy: -13.428 tors. eta vs tors. theta energy: -24.517 Dist. restrs. and SS energy: 0.274 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 234 Temperature: 0.950000 Total energy: -233.124142 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -233.124142 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -233.729461 (E_RNA) where: Base-Base interactions energy: -152.871 where: short stacking energy: -67.091 Base-Backbone interact. energy: -0.290 local terms energy: -80.568695 where: bonds (distance) C4'-P energy: -16.259 bonds (distance) P-C4' energy: -15.218 flat angles C4'-P-C4' energy: -18.733 flat angles P-C4'-P energy: -12.795 tors. eta vs tors. theta energy: -17.564 Dist. restrs. and SS energy: 0.605 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 234 Temperature: 1.000000 Total energy: -230.803254 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -230.803254 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -231.036978 (E_RNA) where: Base-Base interactions energy: -161.934 where: short stacking energy: -62.764 Base-Backbone interact. energy: 0.603 local terms energy: -69.705812 where: bonds (distance) C4'-P energy: -12.146 bonds (distance) P-C4' energy: -13.723 flat angles C4'-P-C4' energy: -15.981 flat angles P-C4'-P energy: -11.103 tors. eta vs tors. theta energy: -16.753 Dist. restrs. and SS energy: 0.234 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 234 Temperature: 1.050000 Total energy: -216.539216 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -216.539216 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -216.654342 (E_RNA) where: Base-Base interactions energy: -145.642 where: short stacking energy: -57.640 Base-Backbone interact. energy: -0.017 local terms energy: -70.995587 where: bonds (distance) C4'-P energy: -15.482 bonds (distance) P-C4' energy: -14.966 flat angles C4'-P-C4' energy: -15.635 flat angles P-C4'-P energy: -4.807 tors. eta vs tors. theta energy: -20.105 Dist. restrs. and SS energy: 0.115 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 234 Temperature: 1.100000 Total energy: -203.351239 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -203.351239 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -203.356126 (E_RNA) where: Base-Base interactions energy: -134.654 where: short stacking energy: -61.411 Base-Backbone interact. energy: -0.076 local terms energy: -68.625529 where: bonds (distance) C4'-P energy: -7.150 bonds (distance) P-C4' energy: -15.337 flat angles C4'-P-C4' energy: -18.959 flat angles P-C4'-P energy: -7.592 tors. eta vs tors. theta energy: -19.588 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: 7 ===================================== Write number: 234 Temperature: 1.150000 Total energy: -200.835622 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -200.835622 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -200.878210 (E_RNA) where: Base-Base interactions energy: -126.533 where: short stacking energy: -64.596 Base-Backbone interact. energy: -0.353 local terms energy: -73.991938 where: bonds (distance) C4'-P energy: -14.870 bonds (distance) P-C4' energy: -12.230 flat angles C4'-P-C4' energy: -16.545 flat angles P-C4'-P energy: -13.830 tors. eta vs tors. theta energy: -16.517 Dist. restrs. and SS energy: 0.043 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 234 Temperature: 1.200000 Total energy: -200.765202 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -200.765202 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -201.126586 (E_RNA) where: Base-Base interactions energy: -140.256 where: short stacking energy: -54.315 Base-Backbone interact. energy: -0.021 local terms energy: -60.850022 where: bonds (distance) C4'-P energy: -10.906 bonds (distance) P-C4' energy: -13.736 flat angles C4'-P-C4' energy: -9.874 flat angles P-C4'-P energy: -13.371 tors. eta vs tors. theta energy: -12.964 Dist. restrs. and SS energy: 0.361 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 234 Temperature: 1.250000 Total energy: -169.106850 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -169.106850 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -169.106850 (E_RNA) where: Base-Base interactions energy: -110.268 where: short stacking energy: -45.470 Base-Backbone interact. energy: -0.071 local terms energy: -58.767938 where: bonds (distance) C4'-P energy: -14.134 bonds (distance) P-C4' energy: -12.965 flat angles C4'-P-C4' energy: -16.011 flat angles P-C4'-P energy: -2.196 tors. eta vs tors. theta energy: -13.462 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: 9, replica: 5 ===================================== Write number: 234 Temperature: 1.300000 Total energy: -159.313715 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -159.313715 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -159.395340 (E_RNA) where: Base-Base interactions energy: -95.031 where: short stacking energy: -44.450 Base-Backbone interact. energy: -0.370 local terms energy: -63.993981 where: bonds (distance) C4'-P energy: -13.584 bonds (distance) P-C4' energy: -17.921 flat angles C4'-P-C4' energy: -11.780 flat angles P-C4'-P energy: -12.788 tors. eta vs tors. theta energy: -7.922 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: 10, replica: 1 ===================================== Write number: 234 Temperature: 1.350000 Total energy: -163.588551 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -163.588551 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -163.895519 (E_RNA) where: Base-Base interactions energy: -107.336 where: short stacking energy: -47.497 Base-Backbone interact. energy: -0.490 local terms energy: -56.069568 where: bonds (distance) C4'-P energy: -17.251 bonds (distance) P-C4' energy: -7.885 flat angles C4'-P-C4' energy: -11.563 flat angles P-C4'-P energy: -7.307 tors. eta vs tors. theta energy: -12.063 Dist. restrs. and SS energy: 0.307 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 235 Temperature: 0.900000 Total energy: -254.649868 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -254.649868 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -254.666428 (E_RNA) where: Base-Base interactions energy: -173.786 where: short stacking energy: -71.855 Base-Backbone interact. energy: 0.903 local terms energy: -81.783838 where: bonds (distance) C4'-P energy: -17.765 bonds (distance) P-C4' energy: -13.171 flat angles C4'-P-C4' energy: -17.837 flat angles P-C4'-P energy: -11.334 tors. eta vs tors. theta energy: -21.677 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: 2 ===================================== Write number: 235 Temperature: 0.950000 Total energy: -239.227272 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -239.227272 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -239.409038 (E_RNA) where: Base-Base interactions energy: -158.243 where: short stacking energy: -69.573 Base-Backbone interact. energy: -0.001 local terms energy: -81.164535 where: bonds (distance) C4'-P energy: -17.037 bonds (distance) P-C4' energy: -13.406 flat angles C4'-P-C4' energy: -16.251 flat angles P-C4'-P energy: -12.143 tors. eta vs tors. theta energy: -22.327 Dist. restrs. and SS energy: 0.182 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 235 Temperature: 1.000000 Total energy: -222.796781 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -222.796781 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -222.937235 (E_RNA) where: Base-Base interactions energy: -144.651 where: short stacking energy: -65.422 Base-Backbone interact. energy: -0.742 local terms energy: -77.543829 where: bonds (distance) C4'-P energy: -16.177 bonds (distance) P-C4' energy: -14.160 flat angles C4'-P-C4' energy: -15.029 flat angles P-C4'-P energy: -13.809 tors. eta vs tors. theta energy: -18.369 Dist. restrs. and SS energy: 0.140 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 235 Temperature: 1.050000 Total energy: -213.183371 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -213.183371 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -213.287836 (E_RNA) where: Base-Base interactions energy: -135.612 where: short stacking energy: -63.320 Base-Backbone interact. energy: -0.007 local terms energy: -77.669324 where: bonds (distance) C4'-P energy: -13.324 bonds (distance) P-C4' energy: -14.194 flat angles C4'-P-C4' energy: -14.492 flat angles P-C4'-P energy: -13.432 tors. eta vs tors. theta energy: -22.227 Dist. restrs. and SS energy: 0.104 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 235 Temperature: 1.100000 Total energy: -201.307772 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -201.307772 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -201.307772 (E_RNA) where: Base-Base interactions energy: -132.392 where: short stacking energy: -65.506 Base-Backbone interact. energy: -0.041 local terms energy: -68.875185 where: bonds (distance) C4'-P energy: -14.400 bonds (distance) P-C4' energy: -14.017 flat angles C4'-P-C4' energy: -13.356 flat angles P-C4'-P energy: -12.993 tors. eta vs tors. theta energy: -14.108 Dist. restrs. and SS energy: 0.000 (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: 235 Temperature: 1.150000 Total energy: -194.152125 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -194.152125 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -194.208370 (E_RNA) where: Base-Base interactions energy: -132.989 where: short stacking energy: -72.488 Base-Backbone interact. energy: -0.001 local terms energy: -61.218877 where: bonds (distance) C4'-P energy: -6.275 bonds (distance) P-C4' energy: -12.341 flat angles C4'-P-C4' energy: -15.370 flat angles P-C4'-P energy: -7.863 tors. eta vs tors. theta energy: -19.370 Dist. restrs. and SS energy: 0.056 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 235 Temperature: 1.200000 Total energy: -197.931273 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -197.931273 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -197.931273 (E_RNA) where: Base-Base interactions energy: -127.664 where: short stacking energy: -58.468 Base-Backbone interact. energy: -0.484 local terms energy: -69.783773 where: bonds (distance) C4'-P energy: -12.226 bonds (distance) P-C4' energy: -18.190 flat angles C4'-P-C4' energy: -15.356 flat angles P-C4'-P energy: -7.752 tors. eta vs tors. theta energy: -16.261 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: 8, replica: 3 ===================================== Write number: 235 Temperature: 1.250000 Total energy: -176.688990 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -176.688990 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -176.922777 (E_RNA) where: Base-Base interactions energy: -110.401 where: short stacking energy: -56.301 Base-Backbone interact. energy: -0.603 local terms energy: -65.918659 where: bonds (distance) C4'-P energy: -14.462 bonds (distance) P-C4' energy: -13.231 flat angles C4'-P-C4' energy: -12.990 flat angles P-C4'-P energy: -12.764 tors. eta vs tors. theta energy: -12.472 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: 9, replica: 5 ===================================== Write number: 235 Temperature: 1.300000 Total energy: -178.703274 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -178.703274 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -179.074491 (E_RNA) where: Base-Base interactions energy: -116.048 where: short stacking energy: -50.334 Base-Backbone interact. energy: 0.016 local terms energy: -63.043157 where: bonds (distance) C4'-P energy: -9.534 bonds (distance) P-C4' energy: -15.492 flat angles C4'-P-C4' energy: -16.688 flat angles P-C4'-P energy: -9.318 tors. eta vs tors. theta energy: -12.010 Dist. restrs. and SS energy: 0.371 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 235 Temperature: 1.350000 Total energy: -163.376795 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -163.376795 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -163.376795 (E_RNA) where: Base-Base interactions energy: -108.095 where: short stacking energy: -56.196 Base-Backbone interact. energy: -0.004 local terms energy: -55.277912 where: bonds (distance) C4'-P energy: -7.234 bonds (distance) P-C4' energy: -9.272 flat angles C4'-P-C4' energy: -14.489 flat angles P-C4'-P energy: -9.693 tors. eta vs tors. theta energy: -14.589 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 236 Temperature: 0.900000 Total energy: -236.225403 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -236.225403 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -236.227749 (E_RNA) where: Base-Base interactions energy: -162.359 where: short stacking energy: -77.930 Base-Backbone interact. energy: -0.235 local terms energy: -73.633893 where: bonds (distance) C4'-P energy: -12.918 bonds (distance) P-C4' energy: -16.293 flat angles C4'-P-C4' energy: -13.723 flat angles P-C4'-P energy: -8.416 tors. eta vs tors. theta energy: -22.283 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: 2, replica: 6 ===================================== Write number: 236 Temperature: 0.950000 Total energy: -243.253099 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -243.253099 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -243.559725 (E_RNA) where: Base-Base interactions energy: -166.332 where: short stacking energy: -74.034 Base-Backbone interact. energy: -0.421 local terms energy: -76.806153 where: bonds (distance) C4'-P energy: -13.013 bonds (distance) P-C4' energy: -17.668 flat angles C4'-P-C4' energy: -16.183 flat angles P-C4'-P energy: -7.477 tors. eta vs tors. theta energy: -22.465 Dist. restrs. and SS energy: 0.307 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 236 Temperature: 1.000000 Total energy: -223.213399 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -223.213399 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -223.217555 (E_RNA) where: Base-Base interactions energy: -148.024 where: short stacking energy: -61.304 Base-Backbone interact. energy: -0.597 local terms energy: -74.597241 where: bonds (distance) C4'-P energy: -14.117 bonds (distance) P-C4' energy: -15.190 flat angles C4'-P-C4' energy: -17.499 flat angles P-C4'-P energy: -9.778 tors. eta vs tors. theta energy: -18.014 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: 10 ===================================== Write number: 236 Temperature: 1.050000 Total energy: -225.887985 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -225.887985 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -225.932841 (E_RNA) where: Base-Base interactions energy: -148.537 where: short stacking energy: -71.227 Base-Backbone interact. energy: -0.322 local terms energy: -77.073468 where: bonds (distance) C4'-P energy: -12.073 bonds (distance) P-C4' energy: -15.177 flat angles C4'-P-C4' energy: -16.757 flat angles P-C4'-P energy: -14.441 tors. eta vs tors. theta energy: -18.624 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: 9 ===================================== Write number: 236 Temperature: 1.100000 Total energy: -208.364126 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -208.364126 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -208.444137 (E_RNA) where: Base-Base interactions energy: -138.773 where: short stacking energy: -68.885 Base-Backbone interact. energy: 0.783 local terms energy: -70.453522 where: bonds (distance) C4'-P energy: -12.484 bonds (distance) P-C4' energy: -12.912 flat angles C4'-P-C4' energy: -14.802 flat angles P-C4'-P energy: -13.003 tors. eta vs tors. theta energy: -17.254 Dist. restrs. and SS energy: 0.080 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 236 Temperature: 1.150000 Total energy: -209.517051 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -209.517051 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -209.548677 (E_RNA) where: Base-Base interactions energy: -133.808 where: short stacking energy: -73.493 Base-Backbone interact. energy: -0.168 local terms energy: -75.572970 where: bonds (distance) C4'-P energy: -9.354 bonds (distance) P-C4' energy: -14.183 flat angles C4'-P-C4' energy: -17.923 flat angles P-C4'-P energy: -10.485 tors. eta vs tors. theta energy: -23.628 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: 7, replica: 7 ===================================== Write number: 236 Temperature: 1.200000 Total energy: -199.495610 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -199.495610 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -199.607026 (E_RNA) where: Base-Base interactions energy: -131.843 where: short stacking energy: -64.871 Base-Backbone interact. energy: -0.041 local terms energy: -67.723449 where: bonds (distance) C4'-P energy: -10.252 bonds (distance) P-C4' energy: -16.712 flat angles C4'-P-C4' energy: -16.867 flat angles P-C4'-P energy: -9.013 tors. eta vs tors. theta energy: -14.880 Dist. restrs. and SS energy: 0.111 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 236 Temperature: 1.250000 Total energy: -162.881014 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -162.881014 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -163.512356 (E_RNA) where: Base-Base interactions energy: -100.175 where: short stacking energy: -53.549 Base-Backbone interact. energy: -0.074 local terms energy: -63.264140 where: bonds (distance) C4'-P energy: -11.166 bonds (distance) P-C4' energy: -17.019 flat angles C4'-P-C4' energy: -15.363 flat angles P-C4'-P energy: -11.328 tors. eta vs tors. theta energy: -8.388 Dist. restrs. and SS energy: 0.631 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 236 Temperature: 1.300000 Total energy: -159.953510 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -159.953510 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -160.077741 (E_RNA) where: Base-Base interactions energy: -109.013 where: short stacking energy: -55.645 Base-Backbone interact. energy: -0.276 local terms energy: -50.788357 where: bonds (distance) C4'-P energy: -12.334 bonds (distance) P-C4' energy: -8.302 flat angles C4'-P-C4' energy: -10.076 flat angles P-C4'-P energy: -8.343 tors. eta vs tors. theta energy: -11.733 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: 5 ===================================== Write number: 236 Temperature: 1.350000 Total energy: -164.722718 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -164.722718 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -164.796329 (E_RNA) where: Base-Base interactions energy: -107.643 where: short stacking energy: -47.454 Base-Backbone interact. energy: -0.114 local terms energy: -57.038692 where: bonds (distance) C4'-P energy: -14.726 bonds (distance) P-C4' energy: -5.870 flat angles C4'-P-C4' energy: -12.218 flat angles P-C4'-P energy: -12.117 tors. eta vs tors. theta energy: -12.109 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: 1, replica: 2 ===================================== Write number: 237 Temperature: 0.900000 Total energy: -245.032206 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -245.032206 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -245.235917 (E_RNA) where: Base-Base interactions energy: -167.100 where: short stacking energy: -71.919 Base-Backbone interact. energy: -0.155 local terms energy: -77.980386 where: bonds (distance) C4'-P energy: -14.932 bonds (distance) P-C4' energy: -14.888 flat angles C4'-P-C4' energy: -17.654 flat angles P-C4'-P energy: -10.297 tors. eta vs tors. theta energy: -20.209 Dist. restrs. and SS energy: 0.204 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 237 Temperature: 0.950000 Total energy: -245.173769 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -245.173769 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -245.249806 (E_RNA) where: Base-Base interactions energy: -168.656 where: short stacking energy: -62.165 Base-Backbone interact. energy: -0.838 local terms energy: -75.756116 where: bonds (distance) C4'-P energy: -17.310 bonds (distance) P-C4' energy: -16.006 flat angles C4'-P-C4' energy: -14.156 flat angles P-C4'-P energy: -11.092 tors. eta vs tors. theta energy: -17.192 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: 3, replica: 4 ===================================== Write number: 237 Temperature: 1.000000 Total energy: -223.687142 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -223.687142 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -223.854571 (E_RNA) where: Base-Base interactions energy: -152.052 where: short stacking energy: -65.425 Base-Backbone interact. energy: -0.987 local terms energy: -70.815591 where: bonds (distance) C4'-P energy: -12.846 bonds (distance) P-C4' energy: -14.150 flat angles C4'-P-C4' energy: -13.980 flat angles P-C4'-P energy: -8.623 tors. eta vs tors. theta energy: -21.216 Dist. restrs. and SS energy: 0.167 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 237 Temperature: 1.050000 Total energy: -221.353171 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -221.353171 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -221.461161 (E_RNA) where: Base-Base interactions energy: -144.718 where: short stacking energy: -61.726 Base-Backbone interact. energy: -0.001 local terms energy: -76.742216 where: bonds (distance) C4'-P energy: -12.586 bonds (distance) P-C4' energy: -17.360 flat angles C4'-P-C4' energy: -15.805 flat angles P-C4'-P energy: -12.218 tors. eta vs tors. theta energy: -18.774 Dist. restrs. and SS energy: 0.108 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 237 Temperature: 1.100000 Total energy: -206.127844 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -206.127844 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -206.178716 (E_RNA) where: Base-Base interactions energy: -129.398 where: short stacking energy: -64.321 Base-Backbone interact. energy: 0.212 local terms energy: -76.991901 where: bonds (distance) C4'-P energy: -13.131 bonds (distance) P-C4' energy: -16.555 flat angles C4'-P-C4' energy: -16.865 flat angles P-C4'-P energy: -10.397 tors. eta vs tors. theta energy: -20.044 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: 6, replica: 8 ===================================== Write number: 237 Temperature: 1.150000 Total energy: -197.202761 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -197.202761 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -197.512405 (E_RNA) where: Base-Base interactions energy: -127.648 where: short stacking energy: -70.524 Base-Backbone interact. energy: -1.002 local terms energy: -68.863049 where: bonds (distance) C4'-P energy: -10.726 bonds (distance) P-C4' energy: -16.399 flat angles C4'-P-C4' energy: -15.381 flat angles P-C4'-P energy: -10.065 tors. eta vs tors. theta energy: -16.292 Dist. restrs. and SS energy: 0.310 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 237 Temperature: 1.200000 Total energy: -204.050198 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -204.050198 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -204.379307 (E_RNA) where: Base-Base interactions energy: -128.185 where: short stacking energy: -71.052 Base-Backbone interact. energy: -0.242 local terms energy: -75.952785 where: bonds (distance) C4'-P energy: -16.632 bonds (distance) P-C4' energy: -13.008 flat angles C4'-P-C4' energy: -15.801 flat angles P-C4'-P energy: -7.714 tors. eta vs tors. theta energy: -22.798 Dist. restrs. and SS energy: 0.329 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 237 Temperature: 1.250000 Total energy: -174.245549 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -174.245549 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -174.246436 (E_RNA) where: Base-Base interactions energy: -113.746 where: short stacking energy: -54.321 Base-Backbone interact. energy: -0.069 local terms energy: -60.431181 where: bonds (distance) C4'-P energy: -11.952 bonds (distance) P-C4' energy: -12.697 flat angles C4'-P-C4' energy: -17.199 flat angles P-C4'-P energy: -7.079 tors. eta vs tors. theta energy: -11.505 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: 1 ===================================== Write number: 237 Temperature: 1.300000 Total energy: -168.749398 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -168.749398 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -168.749398 (E_RNA) where: Base-Base interactions energy: -104.278 where: short stacking energy: -43.803 Base-Backbone interact. energy: -0.157 local terms energy: -64.314664 where: bonds (distance) C4'-P energy: -16.188 bonds (distance) P-C4' energy: -13.101 flat angles C4'-P-C4' energy: -16.073 flat angles P-C4'-P energy: -9.310 tors. eta vs tors. theta energy: -9.643 Dist. restrs. and SS energy: 0.000 (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: 237 Temperature: 1.350000 Total energy: -151.451653 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -151.451653 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -151.530932 (E_RNA) where: Base-Base interactions energy: -101.568 where: short stacking energy: -47.549 Base-Backbone interact. energy: -1.129 local terms energy: -48.833348 where: bonds (distance) C4'-P energy: -7.635 bonds (distance) P-C4' energy: -15.249 flat angles C4'-P-C4' energy: -11.780 flat angles P-C4'-P energy: -7.942 tors. eta vs tors. theta energy: -6.227 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: 6 ===================================== Write number: 238 Temperature: 0.900000 Total energy: -248.055276 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -248.055276 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -248.111748 (E_RNA) where: Base-Base interactions energy: -158.592 where: short stacking energy: -69.015 Base-Backbone interact. energy: -0.126 local terms energy: -89.394210 where: bonds (distance) C4'-P energy: -16.171 bonds (distance) P-C4' energy: -17.677 flat angles C4'-P-C4' energy: -18.033 flat angles P-C4'-P energy: -12.174 tors. eta vs tors. theta energy: -25.339 Dist. restrs. and SS energy: 0.056 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 238 Temperature: 0.950000 Total energy: -236.402954 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -236.402954 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -236.563569 (E_RNA) where: Base-Base interactions energy: -159.843 where: short stacking energy: -67.628 Base-Backbone interact. energy: -0.037 local terms energy: -76.683326 where: bonds (distance) C4'-P energy: -13.265 bonds (distance) P-C4' energy: -16.163 flat angles C4'-P-C4' energy: -15.445 flat angles P-C4'-P energy: -11.728 tors. eta vs tors. theta energy: -20.083 Dist. restrs. and SS energy: 0.161 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 238 Temperature: 1.000000 Total energy: -224.910715 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -224.910715 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -225.105288 (E_RNA) where: Base-Base interactions energy: -144.419 where: short stacking energy: -62.444 Base-Backbone interact. energy: -0.051 local terms energy: -80.634904 where: bonds (distance) C4'-P energy: -13.692 bonds (distance) P-C4' energy: -17.463 flat angles C4'-P-C4' energy: -16.468 flat angles P-C4'-P energy: -15.263 tors. eta vs tors. theta energy: -17.749 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: 4, replica: 4 ===================================== Write number: 238 Temperature: 1.050000 Total energy: -204.005345 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -204.005345 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -204.259503 (E_RNA) where: Base-Base interactions energy: -127.436 where: short stacking energy: -65.888 Base-Backbone interact. energy: -0.283 local terms energy: -76.540469 where: bonds (distance) C4'-P energy: -14.553 bonds (distance) P-C4' energy: -14.733 flat angles C4'-P-C4' energy: -19.266 flat angles P-C4'-P energy: -13.203 tors. eta vs tors. theta energy: -14.786 Dist. restrs. and SS energy: 0.254 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 238 Temperature: 1.100000 Total energy: -193.572998 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -193.572998 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -193.604045 (E_RNA) where: Base-Base interactions energy: -122.495 where: short stacking energy: -65.618 Base-Backbone interact. energy: -0.069 local terms energy: -71.039582 where: bonds (distance) C4'-P energy: -15.538 bonds (distance) P-C4' energy: -11.822 flat angles C4'-P-C4' energy: -16.011 flat angles P-C4'-P energy: -12.492 tors. eta vs tors. theta energy: -15.177 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: 9 ===================================== Write number: 238 Temperature: 1.150000 Total energy: -222.935024 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -222.935024 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -223.175471 (E_RNA) where: Base-Base interactions energy: -151.208 where: short stacking energy: -65.789 Base-Backbone interact. energy: -0.396 local terms energy: -71.571684 where: bonds (distance) C4'-P energy: -17.475 bonds (distance) P-C4' energy: -12.519 flat angles C4'-P-C4' energy: -11.443 flat angles P-C4'-P energy: -11.660 tors. eta vs tors. theta energy: -18.476 Dist. restrs. and SS energy: 0.240 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 238 Temperature: 1.200000 Total energy: -178.948485 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -178.948485 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -178.948485 (E_RNA) where: Base-Base interactions energy: -104.670 where: short stacking energy: -51.666 Base-Backbone interact. energy: -1.360 local terms energy: -72.917990 where: bonds (distance) C4'-P energy: -14.417 bonds (distance) P-C4' energy: -14.887 flat angles C4'-P-C4' energy: -18.111 flat angles P-C4'-P energy: -10.096 tors. eta vs tors. theta energy: -15.407 Dist. restrs. and SS energy: 0.000 (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: 238 Temperature: 1.250000 Total energy: -196.128980 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -196.128980 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -196.155554 (E_RNA) where: Base-Base interactions energy: -127.333 where: short stacking energy: -55.325 Base-Backbone interact. energy: -0.034 local terms energy: -68.788697 where: bonds (distance) C4'-P energy: -16.096 bonds (distance) P-C4' energy: -10.853 flat angles C4'-P-C4' energy: -16.249 flat angles P-C4'-P energy: -10.959 tors. eta vs tors. theta energy: -14.633 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: 9, replica: 5 ===================================== Write number: 238 Temperature: 1.300000 Total energy: -162.539792 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -162.539792 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -162.604502 (E_RNA) where: Base-Base interactions energy: -97.753 where: short stacking energy: -47.813 Base-Backbone interact. energy: -0.129 local terms energy: -64.722494 where: bonds (distance) C4'-P energy: -16.611 bonds (distance) P-C4' energy: -8.777 flat angles C4'-P-C4' energy: -14.285 flat angles P-C4'-P energy: -10.728 tors. eta vs tors. theta energy: -14.321 Dist. restrs. and SS energy: 0.065 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 238 Temperature: 1.350000 Total energy: -161.215848 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -161.215848 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -161.465267 (E_RNA) where: Base-Base interactions energy: -105.482 where: short stacking energy: -55.152 Base-Backbone interact. energy: 0.595 local terms energy: -56.578231 where: bonds (distance) C4'-P energy: -14.531 bonds (distance) P-C4' energy: -10.849 flat angles C4'-P-C4' energy: -15.742 flat angles P-C4'-P energy: -5.739 tors. eta vs tors. theta energy: -9.718 Dist. restrs. and SS energy: 0.249 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 239 Temperature: 0.900000 Total energy: -239.782853 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -239.782853 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -240.068391 (E_RNA) where: Base-Base interactions energy: -165.674 where: short stacking energy: -71.893 Base-Backbone interact. energy: 0.406 local terms energy: -74.799686 where: bonds (distance) C4'-P energy: -14.347 bonds (distance) P-C4' energy: -14.287 flat angles C4'-P-C4' energy: -16.624 flat angles P-C4'-P energy: -9.582 tors. eta vs tors. theta energy: -19.960 Dist. restrs. and SS energy: 0.286 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 239 Temperature: 0.950000 Total energy: -237.826310 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -237.826310 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -238.146049 (E_RNA) where: Base-Base interactions energy: -159.550 where: short stacking energy: -71.324 Base-Backbone interact. energy: -0.067 local terms energy: -78.529046 where: bonds (distance) C4'-P energy: -17.251 bonds (distance) P-C4' energy: -14.779 flat angles C4'-P-C4' energy: -17.261 flat angles P-C4'-P energy: -7.518 tors. eta vs tors. theta energy: -21.720 Dist. restrs. and SS energy: 0.320 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 239 Temperature: 1.000000 Total energy: -251.027079 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -251.027079 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -251.356686 (E_RNA) where: Base-Base interactions energy: -173.679 where: short stacking energy: -72.094 Base-Backbone interact. energy: -0.002 local terms energy: -77.674786 where: bonds (distance) C4'-P energy: -13.359 bonds (distance) P-C4' energy: -15.420 flat angles C4'-P-C4' energy: -14.309 flat angles P-C4'-P energy: -11.530 tors. eta vs tors. theta energy: -23.058 Dist. restrs. and SS energy: 0.330 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 239 Temperature: 1.050000 Total energy: -203.867125 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -203.867125 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -203.906554 (E_RNA) where: Base-Base interactions energy: -127.906 where: short stacking energy: -64.841 Base-Backbone interact. energy: -0.088 local terms energy: -75.912430 where: bonds (distance) C4'-P energy: -15.588 bonds (distance) P-C4' energy: -16.874 flat angles C4'-P-C4' energy: -18.191 flat angles P-C4'-P energy: -9.036 tors. eta vs tors. theta energy: -16.223 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: 5, replica: 4 ===================================== Write number: 239 Temperature: 1.100000 Total energy: -236.365390 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -236.365390 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -236.468810 (E_RNA) where: Base-Base interactions energy: -160.258 where: short stacking energy: -69.034 Base-Backbone interact. energy: -0.414 local terms energy: -75.797027 where: bonds (distance) C4'-P energy: -17.529 bonds (distance) P-C4' energy: -13.783 flat angles C4'-P-C4' energy: -13.234 flat angles P-C4'-P energy: -8.111 tors. eta vs tors. theta energy: -23.140 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: 3 ===================================== Write number: 239 Temperature: 1.150000 Total energy: -178.199560 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -178.199560 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -178.248249 (E_RNA) where: Base-Base interactions energy: -114.766 where: short stacking energy: -56.206 Base-Backbone interact. energy: -0.043 local terms energy: -63.439294 where: bonds (distance) C4'-P energy: -9.977 bonds (distance) P-C4' energy: -17.485 flat angles C4'-P-C4' energy: -13.247 flat angles P-C4'-P energy: -9.114 tors. eta vs tors. theta energy: -13.616 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: 7, replica: 9 ===================================== Write number: 239 Temperature: 1.200000 Total energy: -187.749973 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -187.749973 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -187.878160 (E_RNA) where: Base-Base interactions energy: -128.421 where: short stacking energy: -59.512 Base-Backbone interact. energy: 0.609 local terms energy: -60.066357 where: bonds (distance) C4'-P energy: -12.536 bonds (distance) P-C4' energy: -13.080 flat angles C4'-P-C4' energy: -15.173 flat angles P-C4'-P energy: -5.751 tors. eta vs tors. theta energy: -13.526 Dist. restrs. and SS energy: 0.128 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 239 Temperature: 1.250000 Total energy: -181.644770 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -181.644770 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -181.813923 (E_RNA) where: Base-Base interactions energy: -124.404 where: short stacking energy: -57.766 Base-Backbone interact. energy: -0.015 local terms energy: -57.394374 where: bonds (distance) C4'-P energy: -11.058 bonds (distance) P-C4' energy: -16.053 flat angles C4'-P-C4' energy: -12.100 flat angles P-C4'-P energy: -6.967 tors. eta vs tors. theta energy: -11.216 Dist. restrs. and SS energy: 0.169 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 239 Temperature: 1.300000 Total energy: -151.694770 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -151.694770 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -151.865198 (E_RNA) where: Base-Base interactions energy: -89.290 where: short stacking energy: -47.641 Base-Backbone interact. energy: -0.185 local terms energy: -62.389883 where: bonds (distance) C4'-P energy: -14.080 bonds (distance) P-C4' energy: -15.669 flat angles C4'-P-C4' energy: -13.975 flat angles P-C4'-P energy: -7.299 tors. eta vs tors. theta energy: -11.367 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: 1 ===================================== Write number: 239 Temperature: 1.350000 Total energy: -147.897697 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -147.897697 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -148.360905 (E_RNA) where: Base-Base interactions energy: -91.922 where: short stacking energy: -33.985 Base-Backbone interact. energy: -0.130 local terms energy: -56.308926 where: bonds (distance) C4'-P energy: -11.886 bonds (distance) P-C4' energy: -15.480 flat angles C4'-P-C4' energy: -11.713 flat angles P-C4'-P energy: -11.500 tors. eta vs tors. theta energy: -5.730 Dist. restrs. and SS energy: 0.463 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 240 Temperature: 0.900000 Total energy: -238.499701 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -238.499701 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -238.990619 (E_RNA) where: Base-Base interactions energy: -159.305 where: short stacking energy: -71.071 Base-Backbone interact. energy: -0.046 local terms energy: -79.639671 where: bonds (distance) C4'-P energy: -17.608 bonds (distance) P-C4' energy: -9.979 flat angles C4'-P-C4' energy: -16.954 flat angles P-C4'-P energy: -14.347 tors. eta vs tors. theta energy: -20.752 Dist. restrs. and SS energy: 0.491 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 240 Temperature: 0.950000 Total energy: -229.704243 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -229.704243 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -229.837509 (E_RNA) where: Base-Base interactions energy: -156.559 where: short stacking energy: -78.661 Base-Backbone interact. energy: -0.001 local terms energy: -73.277364 where: bonds (distance) C4'-P energy: -12.462 bonds (distance) P-C4' energy: -16.356 flat angles C4'-P-C4' energy: -16.953 flat angles P-C4'-P energy: -9.897 tors. eta vs tors. theta energy: -17.609 Dist. restrs. and SS energy: 0.133 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 240 Temperature: 1.000000 Total energy: -230.923568 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -230.923568 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -230.951956 (E_RNA) where: Base-Base interactions energy: -152.454 where: short stacking energy: -68.747 Base-Backbone interact. energy: -0.031 local terms energy: -78.466373 where: bonds (distance) C4'-P energy: -16.781 bonds (distance) P-C4' energy: -13.800 flat angles C4'-P-C4' energy: -17.815 flat angles P-C4'-P energy: -9.093 tors. eta vs tors. theta energy: -20.978 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: 4, replica: 8 ===================================== Write number: 240 Temperature: 1.050000 Total energy: -191.342387 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -191.342387 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -191.473531 (E_RNA) where: Base-Base interactions energy: -125.232 where: short stacking energy: -60.703 Base-Backbone interact. energy: 0.107 local terms energy: -66.347826 where: bonds (distance) C4'-P energy: -14.516 bonds (distance) P-C4' energy: -13.921 flat angles C4'-P-C4' energy: -15.220 flat angles P-C4'-P energy: -8.155 tors. eta vs tors. theta energy: -14.536 Dist. restrs. and SS energy: 0.131 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 240 Temperature: 1.100000 Total energy: -189.495237 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -189.495237 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -189.597732 (E_RNA) where: Base-Base interactions energy: -127.506 where: short stacking energy: -58.269 Base-Backbone interact. energy: -0.097 local terms energy: -61.994972 where: bonds (distance) C4'-P energy: -9.648 bonds (distance) P-C4' energy: -14.880 flat angles C4'-P-C4' energy: -14.224 flat angles P-C4'-P energy: -7.583 tors. eta vs tors. theta energy: -15.659 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: 6, replica: 4 ===================================== Write number: 240 Temperature: 1.150000 Total energy: -200.561985 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -200.561985 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -201.177170 (E_RNA) where: Base-Base interactions energy: -141.803 where: short stacking energy: -58.306 Base-Backbone interact. energy: 0.662 local terms energy: -60.036077 where: bonds (distance) C4'-P energy: -5.403 bonds (distance) P-C4' energy: -8.177 flat angles C4'-P-C4' energy: -18.516 flat angles P-C4'-P energy: -13.242 tors. eta vs tors. theta energy: -14.699 Dist. restrs. and SS energy: 0.615 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 240 Temperature: 1.200000 Total energy: -193.146048 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -193.146048 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -193.449296 (E_RNA) where: Base-Base interactions energy: -125.177 where: short stacking energy: -60.759 Base-Backbone interact. energy: -0.527 local terms energy: -67.745822 where: bonds (distance) C4'-P energy: -12.727 bonds (distance) P-C4' energy: -13.196 flat angles C4'-P-C4' energy: -17.583 flat angles P-C4'-P energy: -8.015 tors. eta vs tors. theta energy: -16.225 Dist. restrs. and SS energy: 0.303 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 240 Temperature: 1.250000 Total energy: -171.736388 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -171.736388 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -171.848408 (E_RNA) where: Base-Base interactions energy: -106.442 where: short stacking energy: -51.960 Base-Backbone interact. energy: -0.085 local terms energy: -65.321354 where: bonds (distance) C4'-P energy: -10.715 bonds (distance) P-C4' energy: -18.848 flat angles C4'-P-C4' energy: -14.678 flat angles P-C4'-P energy: -7.772 tors. eta vs tors. theta energy: -13.308 Dist. restrs. and SS energy: 0.112 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 240 Temperature: 1.300000 Total energy: -162.557528 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -162.557528 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -162.916790 (E_RNA) where: Base-Base interactions energy: -103.320 where: short stacking energy: -47.356 Base-Backbone interact. energy: -0.168 local terms energy: -59.428543 where: bonds (distance) C4'-P energy: -11.890 bonds (distance) P-C4' energy: -15.645 flat angles C4'-P-C4' energy: -13.703 flat angles P-C4'-P energy: -7.510 tors. eta vs tors. theta energy: -10.680 Dist. restrs. and SS energy: 0.359 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 240 Temperature: 1.350000 Total energy: -159.235569 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -159.235569 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -159.316639 (E_RNA) where: Base-Base interactions energy: -110.744 where: short stacking energy: -60.175 Base-Backbone interact. energy: -0.030 local terms energy: -48.542863 where: bonds (distance) C4'-P energy: -14.196 bonds (distance) P-C4' energy: -4.347 flat angles C4'-P-C4' energy: -11.697 flat angles P-C4'-P energy: -8.249 tors. eta vs tors. theta energy: -10.054 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: 1, replica: 10 ===================================== Write number: 241 Temperature: 0.900000 Total energy: -238.393695 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -238.393695 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -238.810000 (E_RNA) where: Base-Base interactions energy: -160.923 where: short stacking energy: -70.306 Base-Backbone interact. energy: -0.144 local terms energy: -77.743862 where: bonds (distance) C4'-P energy: -17.782 bonds (distance) P-C4' energy: -14.857 flat angles C4'-P-C4' energy: -16.417 flat angles P-C4'-P energy: -11.021 tors. eta vs tors. theta energy: -17.667 Dist. restrs. and SS energy: 0.416 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 241 Temperature: 0.950000 Total energy: -228.883179 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -228.883179 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -229.389224 (E_RNA) where: Base-Base interactions energy: -151.406 where: short stacking energy: -69.518 Base-Backbone interact. energy: -1.139 local terms energy: -76.843605 where: bonds (distance) C4'-P energy: -11.754 bonds (distance) P-C4' energy: -15.713 flat angles C4'-P-C4' energy: -16.569 flat angles P-C4'-P energy: -11.425 tors. eta vs tors. theta energy: -21.383 Dist. restrs. and SS energy: 0.506 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 241 Temperature: 1.000000 Total energy: -232.826008 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -232.826008 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -232.826008 (E_RNA) where: Base-Base interactions energy: -157.385 where: short stacking energy: -67.177 Base-Backbone interact. energy: -0.031 local terms energy: -75.409622 where: bonds (distance) C4'-P energy: -14.773 bonds (distance) P-C4' energy: -15.183 flat angles C4'-P-C4' energy: -14.127 flat angles P-C4'-P energy: -13.350 tors. eta vs tors. theta energy: -17.976 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: 4, replica: 3 ===================================== Write number: 241 Temperature: 1.050000 Total energy: -200.744013 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -200.744013 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -200.764356 (E_RNA) where: Base-Base interactions energy: -128.888 where: short stacking energy: -65.440 Base-Backbone interact. energy: -0.182 local terms energy: -71.694204 where: bonds (distance) C4'-P energy: -11.059 bonds (distance) P-C4' energy: -15.317 flat angles C4'-P-C4' energy: -17.338 flat angles P-C4'-P energy: -13.390 tors. eta vs tors. theta energy: -14.590 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: 8 ===================================== Write number: 241 Temperature: 1.100000 Total energy: -189.948924 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -189.948924 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -190.021315 (E_RNA) where: Base-Base interactions energy: -118.037 where: short stacking energy: -57.277 Base-Backbone interact. energy: -1.075 local terms energy: -70.908999 where: bonds (distance) C4'-P energy: -12.420 bonds (distance) P-C4' energy: -15.572 flat angles C4'-P-C4' energy: -15.752 flat angles P-C4'-P energy: -11.724 tors. eta vs tors. theta energy: -15.441 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: 4 ===================================== Write number: 241 Temperature: 1.150000 Total energy: -198.363454 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -198.363454 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -198.363454 (E_RNA) where: Base-Base interactions energy: -131.136 where: short stacking energy: -60.992 Base-Backbone interact. energy: -0.034 local terms energy: -67.193621 where: bonds (distance) C4'-P energy: -13.705 bonds (distance) P-C4' energy: -10.699 flat angles C4'-P-C4' energy: -14.740 flat angles P-C4'-P energy: -9.605 tors. eta vs tors. theta energy: -18.445 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 241 Temperature: 1.200000 Total energy: -178.729688 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -178.729688 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -178.811348 (E_RNA) where: Base-Base interactions energy: -109.645 where: short stacking energy: -50.241 Base-Backbone interact. energy: -0.015 local terms energy: -69.151192 where: bonds (distance) C4'-P energy: -12.772 bonds (distance) P-C4' energy: -10.202 flat angles C4'-P-C4' energy: -14.417 flat angles P-C4'-P energy: -13.518 tors. eta vs tors. theta energy: -18.243 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: 5 ===================================== Write number: 241 Temperature: 1.250000 Total energy: -169.737431 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -169.737431 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -169.757915 (E_RNA) where: Base-Base interactions energy: -103.223 where: short stacking energy: -47.493 Base-Backbone interact. energy: -0.257 local terms energy: -66.278089 where: bonds (distance) C4'-P energy: -12.188 bonds (distance) P-C4' energy: -15.564 flat angles C4'-P-C4' energy: -13.721 flat angles P-C4'-P energy: -11.264 tors. eta vs tors. theta energy: -13.542 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: 9, replica: 9 ===================================== Write number: 241 Temperature: 1.300000 Total energy: -160.262321 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -160.262321 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -160.274858 (E_RNA) where: Base-Base interactions energy: -104.733 where: short stacking energy: -52.969 Base-Backbone interact. energy: 2.902 local terms energy: -58.443765 where: bonds (distance) C4'-P energy: -15.178 bonds (distance) P-C4' energy: -17.506 flat angles C4'-P-C4' energy: -14.743 flat angles P-C4'-P energy: -4.575 tors. eta vs tors. theta energy: -6.443 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: 1 ===================================== Write number: 241 Temperature: 1.350000 Total energy: -155.600640 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -155.600640 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -155.668137 (E_RNA) where: Base-Base interactions energy: -104.517 where: short stacking energy: -46.366 Base-Backbone interact. energy: -0.144 local terms energy: -51.007324 where: bonds (distance) C4'-P energy: -8.725 bonds (distance) P-C4' energy: -15.064 flat angles C4'-P-C4' energy: -10.885 flat angles P-C4'-P energy: -4.081 tors. eta vs tors. theta energy: -12.253 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: 1, replica: 2 ===================================== Write number: 242 Temperature: 0.900000 Total energy: -254.304166 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -254.304166 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -254.701412 (E_RNA) where: Base-Base interactions energy: -170.619 where: short stacking energy: -70.827 Base-Backbone interact. energy: -0.413 local terms energy: -83.669319 where: bonds (distance) C4'-P energy: -17.418 bonds (distance) P-C4' energy: -16.987 flat angles C4'-P-C4' energy: -16.677 flat angles P-C4'-P energy: -9.651 tors. eta vs tors. theta energy: -22.937 Dist. restrs. and SS energy: 0.397 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 242 Temperature: 0.950000 Total energy: -237.813237 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -237.813237 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -238.258653 (E_RNA) where: Base-Base interactions energy: -160.522 where: short stacking energy: -73.142 Base-Backbone interact. energy: -0.007 local terms energy: -77.729214 where: bonds (distance) C4'-P energy: -16.209 bonds (distance) P-C4' energy: -17.315 flat angles C4'-P-C4' energy: -14.435 flat angles P-C4'-P energy: -11.720 tors. eta vs tors. theta energy: -18.050 Dist. restrs. and SS energy: 0.445 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 242 Temperature: 1.000000 Total energy: -234.369179 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -234.369179 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -234.385901 (E_RNA) where: Base-Base interactions energy: -155.522 where: short stacking energy: -70.606 Base-Backbone interact. energy: -0.002 local terms energy: -78.861861 where: bonds (distance) C4'-P energy: -11.792 bonds (distance) P-C4' energy: -16.023 flat angles C4'-P-C4' energy: -18.665 flat angles P-C4'-P energy: -9.199 tors. eta vs tors. theta energy: -23.182 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: 4, replica: 3 ===================================== Write number: 242 Temperature: 1.050000 Total energy: -203.479745 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -203.479745 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -203.549304 (E_RNA) where: Base-Base interactions energy: -130.700 where: short stacking energy: -66.388 Base-Backbone interact. energy: 0.059 local terms energy: -72.908784 where: bonds (distance) C4'-P energy: -16.007 bonds (distance) P-C4' energy: -10.296 flat angles C4'-P-C4' energy: -16.883 flat angles P-C4'-P energy: -13.664 tors. eta vs tors. theta energy: -16.059 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: 4 ===================================== Write number: 242 Temperature: 1.100000 Total energy: -198.083923 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -198.083923 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -198.255976 (E_RNA) where: Base-Base interactions energy: -131.777 where: short stacking energy: -59.558 Base-Backbone interact. energy: -0.895 local terms energy: -65.583292 where: bonds (distance) C4'-P energy: -8.151 bonds (distance) P-C4' energy: -15.960 flat angles C4'-P-C4' energy: -16.258 flat angles P-C4'-P energy: -10.008 tors. eta vs tors. theta energy: -15.205 Dist. restrs. and SS energy: 0.172 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 242 Temperature: 1.150000 Total energy: -200.232786 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -200.232786 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -200.295660 (E_RNA) where: Base-Base interactions energy: -129.182 where: short stacking energy: -49.288 Base-Backbone interact. energy: -0.273 local terms energy: -70.840083 where: bonds (distance) C4'-P energy: -14.089 bonds (distance) P-C4' energy: -15.163 flat angles C4'-P-C4' energy: -14.032 flat angles P-C4'-P energy: -13.565 tors. eta vs tors. theta energy: -13.990 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: 7 ===================================== Write number: 242 Temperature: 1.200000 Total energy: -188.775151 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -188.775151 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -188.850616 (E_RNA) where: Base-Base interactions energy: -112.213 where: short stacking energy: -57.084 Base-Backbone interact. energy: -0.003 local terms energy: -76.633893 where: bonds (distance) C4'-P energy: -14.590 bonds (distance) P-C4' energy: -18.386 flat angles C4'-P-C4' energy: -15.214 flat angles P-C4'-P energy: -12.700 tors. eta vs tors. theta energy: -15.745 Dist. restrs. and SS energy: 0.075 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 242 Temperature: 1.250000 Total energy: -153.571055 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -153.571055 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -153.677482 (E_RNA) where: Base-Base interactions energy: -94.989 where: short stacking energy: -48.185 Base-Backbone interact. energy: -0.024 local terms energy: -58.664811 where: bonds (distance) C4'-P energy: -13.378 bonds (distance) P-C4' energy: -12.276 flat angles C4'-P-C4' energy: -11.819 flat angles P-C4'-P energy: -11.322 tors. eta vs tors. theta energy: -9.870 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: 9, replica: 1 ===================================== Write number: 242 Temperature: 1.300000 Total energy: -180.864927 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -180.864927 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -180.872641 (E_RNA) where: Base-Base interactions energy: -119.685 where: short stacking energy: -49.452 Base-Backbone interact. energy: -0.300 local terms energy: -60.887499 where: bonds (distance) C4'-P energy: -6.516 bonds (distance) P-C4' energy: -15.819 flat angles C4'-P-C4' energy: -15.894 flat angles P-C4'-P energy: -12.889 tors. eta vs tors. theta energy: -9.769 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: 10, replica: 9 ===================================== Write number: 242 Temperature: 1.350000 Total energy: -145.266214 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -145.266214 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -145.430888 (E_RNA) where: Base-Base interactions energy: -85.455 where: short stacking energy: -42.302 Base-Backbone interact. energy: -0.580 local terms energy: -59.395752 where: bonds (distance) C4'-P energy: -7.742 bonds (distance) P-C4' energy: -15.779 flat angles C4'-P-C4' energy: -15.247 flat angles P-C4'-P energy: -6.546 tors. eta vs tors. theta energy: -14.082 Dist. restrs. and SS energy: 0.165 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 243 Temperature: 0.900000 Total energy: -245.391819 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -245.391819 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -245.944673 (E_RNA) where: Base-Base interactions energy: -164.313 where: short stacking energy: -74.931 Base-Backbone interact. energy: -0.115 local terms energy: -81.516052 where: bonds (distance) C4'-P energy: -16.362 bonds (distance) P-C4' energy: -14.660 flat angles C4'-P-C4' energy: -18.247 flat angles P-C4'-P energy: -12.243 tors. eta vs tors. theta energy: -20.003 Dist. restrs. and SS energy: 0.553 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 243 Temperature: 0.950000 Total energy: -237.456172 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -237.456172 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -237.639132 (E_RNA) where: Base-Base interactions energy: -158.382 where: short stacking energy: -75.273 Base-Backbone interact. energy: -0.046 local terms energy: -79.211172 where: bonds (distance) C4'-P energy: -16.187 bonds (distance) P-C4' energy: -16.507 flat angles C4'-P-C4' energy: -15.589 flat angles P-C4'-P energy: -11.225 tors. eta vs tors. theta energy: -19.703 Dist. restrs. and SS energy: 0.183 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 243 Temperature: 1.000000 Total energy: -221.341727 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -221.341727 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -221.826576 (E_RNA) where: Base-Base interactions energy: -152.773 where: short stacking energy: -65.969 Base-Backbone interact. energy: -0.273 local terms energy: -68.780391 where: bonds (distance) C4'-P energy: -16.574 bonds (distance) P-C4' energy: -12.624 flat angles C4'-P-C4' energy: -16.254 flat angles P-C4'-P energy: -7.078 tors. eta vs tors. theta energy: -16.250 Dist. restrs. and SS energy: 0.485 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 243 Temperature: 1.050000 Total energy: -234.713481 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -234.713481 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -234.713481 (E_RNA) where: Base-Base interactions energy: -155.958 where: short stacking energy: -73.489 Base-Backbone interact. energy: -0.219 local terms energy: -78.536317 where: bonds (distance) C4'-P energy: -14.701 bonds (distance) P-C4' energy: -19.337 flat angles C4'-P-C4' energy: -16.008 flat angles P-C4'-P energy: -7.954 tors. eta vs tors. theta energy: -20.536 Dist. restrs. and SS energy: 0.000 (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: 243 Temperature: 1.100000 Total energy: -218.557091 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -218.557091 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -218.558967 (E_RNA) where: Base-Base interactions energy: -144.236 where: short stacking energy: -63.360 Base-Backbone interact. energy: -0.290 local terms energy: -74.033178 where: bonds (distance) C4'-P energy: -14.283 bonds (distance) P-C4' energy: -14.027 flat angles C4'-P-C4' energy: -15.834 flat angles P-C4'-P energy: -11.613 tors. eta vs tors. theta energy: -18.276 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: 243 Temperature: 1.150000 Total energy: -205.911349 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -205.911349 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -206.187572 (E_RNA) where: Base-Base interactions energy: -133.025 where: short stacking energy: -61.644 Base-Backbone interact. energy: -0.411 local terms energy: -72.751062 where: bonds (distance) C4'-P energy: -14.532 bonds (distance) P-C4' energy: -16.134 flat angles C4'-P-C4' energy: -15.010 flat angles P-C4'-P energy: -12.049 tors. eta vs tors. theta energy: -15.026 Dist. restrs. and SS energy: 0.276 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 243 Temperature: 1.200000 Total energy: -174.920600 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -174.920600 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -175.238078 (E_RNA) where: Base-Base interactions energy: -111.481 where: short stacking energy: -52.266 Base-Backbone interact. energy: -0.117 local terms energy: -63.639851 where: bonds (distance) C4'-P energy: -13.219 bonds (distance) P-C4' energy: -13.127 flat angles C4'-P-C4' energy: -14.920 flat angles P-C4'-P energy: -10.999 tors. eta vs tors. theta energy: -11.374 Dist. restrs. and SS energy: 0.317 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 243 Temperature: 1.250000 Total energy: -152.433852 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -152.433852 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -152.605614 (E_RNA) where: Base-Base interactions energy: -98.861 where: short stacking energy: -44.962 Base-Backbone interact. energy: -0.169 local terms energy: -53.575983 where: bonds (distance) C4'-P energy: -11.432 bonds (distance) P-C4' energy: -9.071 flat angles C4'-P-C4' energy: -14.460 flat angles P-C4'-P energy: -6.616 tors. eta vs tors. theta energy: -11.998 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: 1 ===================================== Write number: 243 Temperature: 1.300000 Total energy: -182.717816 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -182.717816 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -183.027596 (E_RNA) where: Base-Base interactions energy: -118.251 where: short stacking energy: -59.504 Base-Backbone interact. energy: -1.049 local terms energy: -63.727720 where: bonds (distance) C4'-P energy: -12.573 bonds (distance) P-C4' energy: -13.607 flat angles C4'-P-C4' energy: -14.558 flat angles P-C4'-P energy: -6.172 tors. eta vs tors. theta energy: -16.817 Dist. restrs. and SS energy: 0.310 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 243 Temperature: 1.350000 Total energy: -169.489410 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -169.489410 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -169.717998 (E_RNA) where: Base-Base interactions energy: -108.679 where: short stacking energy: -45.657 Base-Backbone interact. energy: -0.424 local terms energy: -60.614854 where: bonds (distance) C4'-P energy: -14.847 bonds (distance) P-C4' energy: -13.325 flat angles C4'-P-C4' energy: -14.393 flat angles P-C4'-P energy: -7.165 tors. eta vs tors. theta energy: -10.884 Dist. restrs. and SS energy: 0.229 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 244 Temperature: 0.900000 Total energy: -247.200591 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -247.200591 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -247.895555 (E_RNA) where: Base-Base interactions energy: -156.305 where: short stacking energy: -71.856 Base-Backbone interact. energy: -1.405 local terms energy: -90.185715 where: bonds (distance) C4'-P energy: -17.401 bonds (distance) P-C4' energy: -16.447 flat angles C4'-P-C4' energy: -18.262 flat angles P-C4'-P energy: -14.521 tors. eta vs tors. theta energy: -23.554 Dist. restrs. and SS energy: 0.695 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 244 Temperature: 0.950000 Total energy: -235.527936 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -235.527936 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -235.836703 (E_RNA) where: Base-Base interactions energy: -161.608 where: short stacking energy: -69.246 Base-Backbone interact. energy: -0.066 local terms energy: -74.162301 where: bonds (distance) C4'-P energy: -11.651 bonds (distance) P-C4' energy: -14.191 flat angles C4'-P-C4' energy: -15.084 flat angles P-C4'-P energy: -11.671 tors. eta vs tors. theta energy: -21.566 Dist. restrs. and SS energy: 0.309 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 244 Temperature: 1.000000 Total energy: -235.893426 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -235.893426 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -236.287205 (E_RNA) where: Base-Base interactions energy: -156.080 where: short stacking energy: -62.771 Base-Backbone interact. energy: -0.875 local terms energy: -79.333184 where: bonds (distance) C4'-P energy: -14.775 bonds (distance) P-C4' energy: -15.571 flat angles C4'-P-C4' energy: -16.913 flat angles P-C4'-P energy: -11.473 tors. eta vs tors. theta energy: -20.601 Dist. restrs. and SS energy: 0.394 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 244 Temperature: 1.050000 Total energy: -217.478178 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -217.478178 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -217.497273 (E_RNA) where: Base-Base interactions energy: -140.306 where: short stacking energy: -67.930 Base-Backbone interact. energy: -1.108 local terms energy: -76.082979 where: bonds (distance) C4'-P energy: -14.105 bonds (distance) P-C4' energy: -15.977 flat angles C4'-P-C4' energy: -14.283 flat angles P-C4'-P energy: -11.966 tors. eta vs tors. theta energy: -19.751 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: 5, replica: 3 ===================================== Write number: 244 Temperature: 1.100000 Total energy: -226.251126 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -226.251126 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -226.342126 (E_RNA) where: Base-Base interactions energy: -152.489 where: short stacking energy: -63.992 Base-Backbone interact. energy: -0.823 local terms energy: -73.030082 where: bonds (distance) C4'-P energy: -16.752 bonds (distance) P-C4' energy: -9.647 flat angles C4'-P-C4' energy: -16.945 flat angles P-C4'-P energy: -9.415 tors. eta vs tors. theta energy: -20.271 Dist. restrs. and SS energy: 0.091 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 244 Temperature: 1.150000 Total energy: -199.709378 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -199.709378 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -200.102770 (E_RNA) where: Base-Base interactions energy: -127.944 where: short stacking energy: -59.639 Base-Backbone interact. energy: -0.034 local terms energy: -72.124313 where: bonds (distance) C4'-P energy: -17.028 bonds (distance) P-C4' energy: -16.635 flat angles C4'-P-C4' energy: -10.836 flat angles P-C4'-P energy: -8.674 tors. eta vs tors. theta energy: -18.951 Dist. restrs. and SS energy: 0.393 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 244 Temperature: 1.200000 Total energy: -176.583434 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -176.583434 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -176.709942 (E_RNA) where: Base-Base interactions energy: -111.708 where: short stacking energy: -48.832 Base-Backbone interact. energy: -1.128 local terms energy: -63.874283 where: bonds (distance) C4'-P energy: -12.672 bonds (distance) P-C4' energy: -11.966 flat angles C4'-P-C4' energy: -15.449 flat angles P-C4'-P energy: -11.346 tors. eta vs tors. theta energy: -12.441 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: 8, replica: 5 ===================================== Write number: 244 Temperature: 1.250000 Total energy: -157.435660 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -157.435660 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -157.435660 (E_RNA) where: Base-Base interactions energy: -93.879 where: short stacking energy: -41.852 Base-Backbone interact. energy: -0.087 local terms energy: -63.470075 where: bonds (distance) C4'-P energy: -16.634 bonds (distance) P-C4' energy: -15.703 flat angles C4'-P-C4' energy: -9.242 flat angles P-C4'-P energy: -12.855 tors. eta vs tors. theta energy: -9.036 Dist. restrs. and SS energy: 0.000 (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: 244 Temperature: 1.300000 Total energy: -182.416504 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -182.416504 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -182.424133 (E_RNA) where: Base-Base interactions energy: -118.129 where: short stacking energy: -61.565 Base-Backbone interact. energy: -0.002 local terms energy: -64.293169 where: bonds (distance) C4'-P energy: -13.878 bonds (distance) P-C4' energy: -12.817 flat angles C4'-P-C4' energy: -13.908 flat angles P-C4'-P energy: -10.484 tors. eta vs tors. theta energy: -13.206 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: 10, replica: 1 ===================================== Write number: 244 Temperature: 1.350000 Total energy: -158.221904 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -158.221904 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -158.447394 (E_RNA) where: Base-Base interactions energy: -97.424 where: short stacking energy: -39.608 Base-Backbone interact. energy: -0.761 local terms energy: -60.262732 where: bonds (distance) C4'-P energy: -14.864 bonds (distance) P-C4' energy: -15.621 flat angles C4'-P-C4' energy: -15.935 flat angles P-C4'-P energy: -5.571 tors. eta vs tors. theta energy: -8.272 Dist. restrs. and SS energy: 0.225 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 245 Temperature: 0.900000 Total energy: -243.758571 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -243.758571 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -243.953861 (E_RNA) where: Base-Base interactions energy: -159.955 where: short stacking energy: -75.506 Base-Backbone interact. energy: -0.974 local terms energy: -83.024821 where: bonds (distance) C4'-P energy: -14.341 bonds (distance) P-C4' energy: -15.444 flat angles C4'-P-C4' energy: -18.960 flat angles P-C4'-P energy: -11.338 tors. eta vs tors. theta energy: -22.942 Dist. restrs. and SS energy: 0.195 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 245 Temperature: 0.950000 Total energy: -244.792682 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -244.792682 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -244.884749 (E_RNA) where: Base-Base interactions energy: -157.439 where: short stacking energy: -68.763 Base-Backbone interact. energy: -2.278 local terms energy: -85.167888 where: bonds (distance) C4'-P energy: -15.087 bonds (distance) P-C4' energy: -17.545 flat angles C4'-P-C4' energy: -14.812 flat angles P-C4'-P energy: -13.243 tors. eta vs tors. theta energy: -24.481 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: 3, replica: 2 ===================================== Write number: 245 Temperature: 1.000000 Total energy: -237.705383 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -237.705383 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -237.724573 (E_RNA) where: Base-Base interactions energy: -158.618 where: short stacking energy: -69.752 Base-Backbone interact. energy: -0.010 local terms energy: -79.097145 where: bonds (distance) C4'-P energy: -16.945 bonds (distance) P-C4' energy: -14.200 flat angles C4'-P-C4' energy: -17.409 flat angles P-C4'-P energy: -10.537 tors. eta vs tors. theta energy: -20.006 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: 10 ===================================== Write number: 245 Temperature: 1.050000 Total energy: -222.068619 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -222.068619 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -222.510122 (E_RNA) where: Base-Base interactions energy: -145.311 where: short stacking energy: -61.464 Base-Backbone interact. energy: -0.263 local terms energy: -76.935899 where: bonds (distance) C4'-P energy: -14.797 bonds (distance) P-C4' energy: -17.782 flat angles C4'-P-C4' energy: -17.040 flat angles P-C4'-P energy: -6.496 tors. eta vs tors. theta energy: -20.822 Dist. restrs. and SS energy: 0.442 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 245 Temperature: 1.100000 Total energy: -213.835322 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -213.835322 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -213.916555 (E_RNA) where: Base-Base interactions energy: -138.770 where: short stacking energy: -51.696 Base-Backbone interact. energy: -0.141 local terms energy: -75.005046 where: bonds (distance) C4'-P energy: -18.265 bonds (distance) P-C4' energy: -17.144 flat angles C4'-P-C4' energy: -13.103 flat angles P-C4'-P energy: -11.699 tors. eta vs tors. theta energy: -14.794 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: 8 ===================================== Write number: 245 Temperature: 1.150000 Total energy: -166.148322 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -166.148322 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -166.242313 (E_RNA) where: Base-Base interactions energy: -105.626 where: short stacking energy: -46.378 Base-Backbone interact. energy: 2.451 local terms energy: -63.067752 where: bonds (distance) C4'-P energy: -14.979 bonds (distance) P-C4' energy: -13.628 flat angles C4'-P-C4' energy: -15.439 flat angles P-C4'-P energy: -9.766 tors. eta vs tors. theta energy: -9.254 Dist. restrs. and SS energy: 0.094 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 245 Temperature: 1.200000 Total energy: -184.977597 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -184.977597 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -185.044287 (E_RNA) where: Base-Base interactions energy: -118.936 where: short stacking energy: -58.864 Base-Backbone interact. energy: -0.972 local terms energy: -65.136743 where: bonds (distance) C4'-P energy: -9.261 bonds (distance) P-C4' energy: -16.420 flat angles C4'-P-C4' energy: -13.350 flat angles P-C4'-P energy: -8.230 tors. eta vs tors. theta energy: -17.875 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: 8, replica: 9 ===================================== Write number: 245 Temperature: 1.250000 Total energy: -169.620615 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -169.620615 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -169.652998 (E_RNA) where: Base-Base interactions energy: -99.541 where: short stacking energy: -46.094 Base-Backbone interact. energy: -0.123 local terms energy: -69.988338 where: bonds (distance) C4'-P energy: -15.058 bonds (distance) P-C4' energy: -15.790 flat angles C4'-P-C4' energy: -17.854 flat angles P-C4'-P energy: -10.588 tors. eta vs tors. theta energy: -10.697 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: 9, replica: 5 ===================================== Write number: 245 Temperature: 1.300000 Total energy: -156.492741 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -156.492741 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -156.510193 (E_RNA) where: Base-Base interactions energy: -101.612 where: short stacking energy: -51.275 Base-Backbone interact. energy: -0.094 local terms energy: -54.805034 where: bonds (distance) C4'-P energy: -10.917 bonds (distance) P-C4' energy: -16.486 flat angles C4'-P-C4' energy: -9.206 flat angles P-C4'-P energy: -11.182 tors. eta vs tors. theta energy: -7.014 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: 10, replica: 1 ===================================== Write number: 245 Temperature: 1.350000 Total energy: -145.532024 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -145.532024 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -145.600745 (E_RNA) where: Base-Base interactions energy: -82.525 where: short stacking energy: -38.994 Base-Backbone interact. energy: 0.362 local terms energy: -63.437945 where: bonds (distance) C4'-P energy: -13.095 bonds (distance) P-C4' energy: -11.925 flat angles C4'-P-C4' energy: -15.581 flat angles P-C4'-P energy: -9.713 tors. eta vs tors. theta energy: -13.123 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: 1, replica: 4 ===================================== Write number: 246 Temperature: 0.900000 Total energy: -240.102465 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -240.102465 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -240.221492 (E_RNA) where: Base-Base interactions energy: -155.867 where: short stacking energy: -75.267 Base-Backbone interact. energy: -2.616 local terms energy: -81.739198 where: bonds (distance) C4'-P energy: -14.044 bonds (distance) P-C4' energy: -14.933 flat angles C4'-P-C4' energy: -17.747 flat angles P-C4'-P energy: -10.834 tors. eta vs tors. theta energy: -24.181 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: 246 Temperature: 0.950000 Total energy: -227.131367 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -227.131367 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -227.296489 (E_RNA) where: Base-Base interactions energy: -148.698 where: short stacking energy: -68.742 Base-Backbone interact. energy: -0.469 local terms energy: -78.129514 where: bonds (distance) C4'-P energy: -12.776 bonds (distance) P-C4' energy: -17.858 flat angles C4'-P-C4' energy: -14.762 flat angles P-C4'-P energy: -12.801 tors. eta vs tors. theta energy: -19.933 Dist. restrs. and SS energy: 0.165 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 246 Temperature: 1.000000 Total energy: -231.486744 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -231.486744 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -231.817623 (E_RNA) where: Base-Base interactions energy: -148.696 where: short stacking energy: -68.062 Base-Backbone interact. energy: -0.016 local terms energy: -83.105629 where: bonds (distance) C4'-P energy: -15.149 bonds (distance) P-C4' energy: -18.172 flat angles C4'-P-C4' energy: -15.356 flat angles P-C4'-P energy: -10.432 tors. eta vs tors. theta energy: -23.997 Dist. restrs. and SS energy: 0.331 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 246 Temperature: 1.050000 Total energy: -231.435540 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -231.435540 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -231.884873 (E_RNA) where: Base-Base interactions energy: -154.950 where: short stacking energy: -75.173 Base-Backbone interact. energy: -0.591 local terms energy: -76.343802 where: bonds (distance) C4'-P energy: -13.976 bonds (distance) P-C4' energy: -12.278 flat angles C4'-P-C4' energy: -16.336 flat angles P-C4'-P energy: -11.136 tors. eta vs tors. theta energy: -22.618 Dist. restrs. and SS energy: 0.449 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 246 Temperature: 1.100000 Total energy: -213.560613 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -213.560613 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -213.593036 (E_RNA) where: Base-Base interactions energy: -140.640 where: short stacking energy: -64.426 Base-Backbone interact. energy: -0.800 local terms energy: -72.153493 where: bonds (distance) C4'-P energy: -10.881 bonds (distance) P-C4' energy: -14.152 flat angles C4'-P-C4' energy: -16.130 flat angles P-C4'-P energy: -13.996 tors. eta vs tors. theta energy: -16.994 Dist. restrs. and SS energy: 0.032 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 246 Temperature: 1.150000 Total energy: -164.434933 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -164.434933 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -164.488885 (E_RNA) where: Base-Base interactions energy: -97.633 where: short stacking energy: -46.246 Base-Backbone interact. energy: -0.101 local terms energy: -66.755225 where: bonds (distance) C4'-P energy: -13.903 bonds (distance) P-C4' energy: -12.638 flat angles C4'-P-C4' energy: -15.161 flat angles P-C4'-P energy: -13.210 tors. eta vs tors. theta energy: -11.844 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: 9 ===================================== Write number: 246 Temperature: 1.200000 Total energy: -182.117147 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -182.117147 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -182.117147 (E_RNA) where: Base-Base interactions energy: -115.566 where: short stacking energy: -53.861 Base-Backbone interact. energy: -0.351 local terms energy: -66.200433 where: bonds (distance) C4'-P energy: -12.528 bonds (distance) P-C4' energy: -16.316 flat angles C4'-P-C4' energy: -15.723 flat angles P-C4'-P energy: -9.636 tors. eta vs tors. theta energy: -11.997 Dist. restrs. and SS energy: 0.000 (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: 246 Temperature: 1.250000 Total energy: -169.095347 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -169.095347 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -169.119590 (E_RNA) where: Base-Base interactions energy: -106.400 where: short stacking energy: -46.726 Base-Backbone interact. energy: -0.761 local terms energy: -61.959530 where: bonds (distance) C4'-P energy: -14.835 bonds (distance) P-C4' energy: -11.760 flat angles C4'-P-C4' energy: -15.607 flat angles P-C4'-P energy: -9.462 tors. eta vs tors. theta energy: -10.297 Dist. restrs. and SS energy: 0.024 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 246 Temperature: 1.300000 Total energy: -161.779409 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -161.779409 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -161.899200 (E_RNA) where: Base-Base interactions energy: -100.001 where: short stacking energy: -44.926 Base-Backbone interact. energy: -0.111 local terms energy: -61.787767 where: bonds (distance) C4'-P energy: -12.610 bonds (distance) P-C4' energy: -18.002 flat angles C4'-P-C4' energy: -10.748 flat angles P-C4'-P energy: -9.996 tors. eta vs tors. theta energy: -10.432 Dist. restrs. and SS energy: 0.120 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 246 Temperature: 1.350000 Total energy: -159.003627 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -159.003627 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -159.105093 (E_RNA) where: Base-Base interactions energy: -97.981 where: short stacking energy: -47.356 Base-Backbone interact. energy: -0.142 local terms energy: -60.982245 where: bonds (distance) C4'-P energy: -14.548 bonds (distance) P-C4' energy: -15.842 flat angles C4'-P-C4' energy: -6.971 flat angles P-C4'-P energy: -12.300 tors. eta vs tors. theta energy: -11.322 Dist. restrs. and SS energy: 0.101 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 247 Temperature: 0.900000 Total energy: -246.100234 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -246.100234 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -246.603238 (E_RNA) where: Base-Base interactions energy: -162.168 where: short stacking energy: -78.540 Base-Backbone interact. energy: -0.599 local terms energy: -83.835990 where: bonds (distance) C4'-P energy: -16.830 bonds (distance) P-C4' energy: -14.957 flat angles C4'-P-C4' energy: -17.384 flat angles P-C4'-P energy: -11.843 tors. eta vs tors. theta energy: -22.822 Dist. restrs. and SS energy: 0.503 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 247 Temperature: 0.950000 Total energy: -237.316302 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -237.316302 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -237.909290 (E_RNA) where: Base-Base interactions energy: -157.671 where: short stacking energy: -70.102 Base-Backbone interact. energy: -0.898 local terms energy: -79.340511 where: bonds (distance) C4'-P energy: -17.836 bonds (distance) P-C4' energy: -18.143 flat angles C4'-P-C4' energy: -14.964 flat angles P-C4'-P energy: -8.094 tors. eta vs tors. theta energy: -20.304 Dist. restrs. and SS energy: 0.593 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 247 Temperature: 1.000000 Total energy: -219.927495 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -219.927495 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -219.927495 (E_RNA) where: Base-Base interactions energy: -140.094 where: short stacking energy: -75.613 Base-Backbone interact. energy: -0.455 local terms energy: -79.379048 where: bonds (distance) C4'-P energy: -13.993 bonds (distance) P-C4' energy: -16.900 flat angles C4'-P-C4' energy: -15.184 flat angles P-C4'-P energy: -13.068 tors. eta vs tors. theta energy: -20.234 Dist. restrs. and SS energy: -0.000 (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: 247 Temperature: 1.050000 Total energy: -232.795445 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -232.795445 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -232.859358 (E_RNA) where: Base-Base interactions energy: -146.684 where: short stacking energy: -68.547 Base-Backbone interact. energy: -0.517 local terms energy: -85.657882 where: bonds (distance) C4'-P energy: -17.475 bonds (distance) P-C4' energy: -16.347 flat angles C4'-P-C4' energy: -17.411 flat angles P-C4'-P energy: -12.820 tors. eta vs tors. theta energy: -21.606 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: 5, replica: 3 ===================================== Write number: 247 Temperature: 1.100000 Total energy: -204.435661 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -204.435661 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -204.585750 (E_RNA) where: Base-Base interactions energy: -132.548 where: short stacking energy: -67.143 Base-Backbone interact. energy: -0.502 local terms energy: -71.536136 where: bonds (distance) C4'-P energy: -12.938 bonds (distance) P-C4' energy: -15.032 flat angles C4'-P-C4' energy: -16.677 flat angles P-C4'-P energy: -9.035 tors. eta vs tors. theta energy: -17.854 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: 9 ===================================== Write number: 247 Temperature: 1.150000 Total energy: -193.313345 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -193.313345 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -193.313345 (E_RNA) where: Base-Base interactions energy: -125.444 where: short stacking energy: -62.470 Base-Backbone interact. energy: -0.593 local terms energy: -67.276205 where: bonds (distance) C4'-P energy: -14.391 bonds (distance) P-C4' energy: -10.858 flat angles C4'-P-C4' energy: -16.331 flat angles P-C4'-P energy: -8.243 tors. eta vs tors. theta energy: -17.453 Dist. restrs. and SS energy: 0.000 (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: 247 Temperature: 1.200000 Total energy: -180.165483 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -180.165483 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -180.175897 (E_RNA) where: Base-Base interactions energy: -115.050 where: short stacking energy: -50.990 Base-Backbone interact. energy: -0.081 local terms energy: -65.045719 where: bonds (distance) C4'-P energy: -14.686 bonds (distance) P-C4' energy: -15.976 flat angles C4'-P-C4' energy: -14.850 flat angles P-C4'-P energy: -9.765 tors. eta vs tors. theta energy: -9.769 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: 8, replica: 5 ===================================== Write number: 247 Temperature: 1.250000 Total energy: -158.158381 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -158.158381 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -158.524805 (E_RNA) where: Base-Base interactions energy: -99.562 where: short stacking energy: -43.349 Base-Backbone interact. energy: -0.924 local terms energy: -58.038519 where: bonds (distance) C4'-P energy: -13.438 bonds (distance) P-C4' energy: -18.517 flat angles C4'-P-C4' energy: -11.892 flat angles P-C4'-P energy: -11.852 tors. eta vs tors. theta energy: -2.340 Dist. restrs. and SS energy: 0.366 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 247 Temperature: 1.300000 Total energy: -160.524202 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -160.524202 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -160.720787 (E_RNA) where: Base-Base interactions energy: -105.037 where: short stacking energy: -44.508 Base-Backbone interact. energy: -0.063 local terms energy: -55.620878 where: bonds (distance) C4'-P energy: -16.714 bonds (distance) P-C4' energy: -14.493 flat angles C4'-P-C4' energy: -10.439 flat angles P-C4'-P energy: -9.111 tors. eta vs tors. theta energy: -4.864 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: 247 Temperature: 1.350000 Total energy: -166.933800 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -166.933800 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -167.294118 (E_RNA) where: Base-Base interactions energy: -102.596 where: short stacking energy: -53.198 Base-Backbone interact. energy: -0.156 local terms energy: -64.542004 where: bonds (distance) C4'-P energy: -14.764 bonds (distance) P-C4' energy: -13.680 flat angles C4'-P-C4' energy: -15.288 flat angles P-C4'-P energy: -8.552 tors. eta vs tors. theta energy: -12.257 Dist. restrs. and SS energy: 0.360 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 248 Temperature: 0.900000 Total energy: -243.158943 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -243.158943 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -243.670956 (E_RNA) where: Base-Base interactions energy: -156.974 where: short stacking energy: -70.828 Base-Backbone interact. energy: -0.085 local terms energy: -86.611917 where: bonds (distance) C4'-P energy: -18.316 bonds (distance) P-C4' energy: -16.111 flat angles C4'-P-C4' energy: -14.070 flat angles P-C4'-P energy: -13.323 tors. eta vs tors. theta energy: -24.793 Dist. restrs. and SS energy: 0.512 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 248 Temperature: 0.950000 Total energy: -237.428359 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -237.428359 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -237.883697 (E_RNA) where: Base-Base interactions energy: -159.134 where: short stacking energy: -70.638 Base-Backbone interact. energy: -0.524 local terms energy: -78.225974 where: bonds (distance) C4'-P energy: -16.007 bonds (distance) P-C4' energy: -16.423 flat angles C4'-P-C4' energy: -16.249 flat angles P-C4'-P energy: -9.439 tors. eta vs tors. theta energy: -20.107 Dist. restrs. and SS energy: 0.455 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 248 Temperature: 1.000000 Total energy: -234.674063 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -234.674063 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -234.904514 (E_RNA) where: Base-Base interactions energy: -161.435 where: short stacking energy: -63.576 Base-Backbone interact. energy: 0.609 local terms energy: -74.079178 where: bonds (distance) C4'-P energy: -11.990 bonds (distance) P-C4' energy: -17.051 flat angles C4'-P-C4' energy: -16.806 flat angles P-C4'-P energy: -9.524 tors. eta vs tors. theta energy: -18.708 Dist. restrs. and SS energy: 0.230 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 248 Temperature: 1.050000 Total energy: -211.976762 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -211.976762 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -212.067780 (E_RNA) where: Base-Base interactions energy: -138.416 where: short stacking energy: -69.086 Base-Backbone interact. energy: -0.953 local terms energy: -72.699105 where: bonds (distance) C4'-P energy: -10.608 bonds (distance) P-C4' energy: -17.569 flat angles C4'-P-C4' energy: -17.326 flat angles P-C4'-P energy: -9.639 tors. eta vs tors. theta energy: -17.556 Dist. restrs. and SS energy: 0.091 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 248 Temperature: 1.100000 Total energy: -206.232424 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -206.232424 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -206.254472 (E_RNA) where: Base-Base interactions energy: -129.442 where: short stacking energy: -60.238 Base-Backbone interact. energy: -0.567 local terms energy: -76.246146 where: bonds (distance) C4'-P energy: -15.385 bonds (distance) P-C4' energy: -17.388 flat angles C4'-P-C4' energy: -16.384 flat angles P-C4'-P energy: -12.475 tors. eta vs tors. theta energy: -14.614 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: 6, replica: 9 ===================================== Write number: 248 Temperature: 1.150000 Total energy: -186.795512 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -186.795512 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -186.895607 (E_RNA) where: Base-Base interactions energy: -120.964 where: short stacking energy: -54.866 Base-Backbone interact. energy: -0.268 local terms energy: -65.663231 where: bonds (distance) C4'-P energy: -13.487 bonds (distance) P-C4' energy: -16.302 flat angles C4'-P-C4' energy: -15.164 flat angles P-C4'-P energy: -9.339 tors. eta vs tors. theta energy: -11.371 Dist. restrs. and SS energy: 0.100 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 248 Temperature: 1.200000 Total energy: -179.371709 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -179.371709 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -179.375619 (E_RNA) where: Base-Base interactions energy: -115.692 where: short stacking energy: -48.901 Base-Backbone interact. energy: -0.299 local terms energy: -63.383865 where: bonds (distance) C4'-P energy: -10.877 bonds (distance) P-C4' energy: -14.824 flat angles C4'-P-C4' energy: -16.017 flat angles P-C4'-P energy: -14.125 tors. eta vs tors. theta energy: -7.541 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: 8 ===================================== Write number: 248 Temperature: 1.250000 Total energy: -186.798694 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -186.798694 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -186.904540 (E_RNA) where: Base-Base interactions energy: -122.905 where: short stacking energy: -56.048 Base-Backbone interact. energy: 0.178 local terms energy: -64.177587 where: bonds (distance) C4'-P energy: -17.003 bonds (distance) P-C4' energy: -13.692 flat angles C4'-P-C4' energy: -13.145 flat angles P-C4'-P energy: -6.911 tors. eta vs tors. theta energy: -13.426 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: 9, replica: 1 ===================================== Write number: 248 Temperature: 1.300000 Total energy: -158.299397 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -158.299397 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -158.440488 (E_RNA) where: Base-Base interactions energy: -98.275 where: short stacking energy: -48.446 Base-Backbone interact. energy: -0.016 local terms energy: -60.149768 where: bonds (distance) C4'-P energy: -14.420 bonds (distance) P-C4' energy: -12.275 flat angles C4'-P-C4' energy: -12.491 flat angles P-C4'-P energy: -10.239 tors. eta vs tors. theta energy: -10.725 Dist. restrs. and SS energy: 0.141 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 248 Temperature: 1.350000 Total energy: -182.657449 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -182.657449 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -182.779943 (E_RNA) where: Base-Base interactions energy: -119.430 where: short stacking energy: -58.681 Base-Backbone interact. energy: -0.542 local terms energy: -62.807822 where: bonds (distance) C4'-P energy: -11.153 bonds (distance) P-C4' energy: -11.069 flat angles C4'-P-C4' energy: -17.853 flat angles P-C4'-P energy: -7.713 tors. eta vs tors. theta energy: -15.019 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: 1, replica: 4 ===================================== Write number: 249 Temperature: 0.900000 Total energy: -235.036707 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -235.036707 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -235.160167 (E_RNA) where: Base-Base interactions energy: -153.515 where: short stacking energy: -62.104 Base-Backbone interact. energy: -0.002 local terms energy: -81.642533 where: bonds (distance) C4'-P energy: -18.254 bonds (distance) P-C4' energy: -15.262 flat angles C4'-P-C4' energy: -14.106 flat angles P-C4'-P energy: -9.816 tors. eta vs tors. theta energy: -24.204 Dist. restrs. and SS energy: 0.123 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 249 Temperature: 0.950000 Total energy: -243.879118 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -243.879118 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -244.099181 (E_RNA) where: Base-Base interactions energy: -158.289 where: short stacking energy: -71.995 Base-Backbone interact. energy: -0.090 local terms energy: -85.720023 where: bonds (distance) C4'-P energy: -15.573 bonds (distance) P-C4' energy: -18.569 flat angles C4'-P-C4' energy: -16.196 flat angles P-C4'-P energy: -12.022 tors. eta vs tors. theta energy: -23.361 Dist. restrs. and SS energy: 0.220 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 249 Temperature: 1.000000 Total energy: -237.880907 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -237.880907 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -238.167141 (E_RNA) where: Base-Base interactions energy: -160.511 where: short stacking energy: -71.865 Base-Backbone interact. energy: -0.855 local terms energy: -76.801141 where: bonds (distance) C4'-P energy: -13.302 bonds (distance) P-C4' energy: -18.414 flat angles C4'-P-C4' energy: -14.171 flat angles P-C4'-P energy: -11.864 tors. eta vs tors. theta energy: -19.050 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: 4, replica: 3 ===================================== Write number: 249 Temperature: 1.050000 Total energy: -225.465302 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -225.465302 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -225.519582 (E_RNA) where: Base-Base interactions energy: -153.983 where: short stacking energy: -59.452 Base-Backbone interact. energy: -0.200 local terms energy: -71.336632 where: bonds (distance) C4'-P energy: -13.567 bonds (distance) P-C4' energy: -14.247 flat angles C4'-P-C4' energy: -18.346 flat angles P-C4'-P energy: -11.166 tors. eta vs tors. theta energy: -14.011 Dist. restrs. and SS energy: 0.054 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 249 Temperature: 1.100000 Total energy: -213.350049 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -213.350049 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -213.561314 (E_RNA) where: Base-Base interactions energy: -145.483 where: short stacking energy: -59.772 Base-Backbone interact. energy: -0.136 local terms energy: -67.942132 where: bonds (distance) C4'-P energy: -13.964 bonds (distance) P-C4' energy: -17.107 flat angles C4'-P-C4' energy: -10.928 flat angles P-C4'-P energy: -10.204 tors. eta vs tors. theta energy: -15.740 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: 6, replica: 9 ===================================== Write number: 249 Temperature: 1.150000 Total energy: -200.645707 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -200.645707 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -200.966726 (E_RNA) where: Base-Base interactions energy: -132.997 where: short stacking energy: -55.213 Base-Backbone interact. energy: -0.100 local terms energy: -67.869665 where: bonds (distance) C4'-P energy: -18.046 bonds (distance) P-C4' energy: -15.634 flat angles C4'-P-C4' energy: -12.365 flat angles P-C4'-P energy: -8.525 tors. eta vs tors. theta energy: -13.299 Dist. restrs. and SS energy: 0.321 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 249 Temperature: 1.200000 Total energy: -165.547721 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -165.547721 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -165.547721 (E_RNA) where: Base-Base interactions energy: -101.170 where: short stacking energy: -43.648 Base-Backbone interact. energy: -0.019 local terms energy: -64.358973 where: bonds (distance) C4'-P energy: -14.993 bonds (distance) P-C4' energy: -15.114 flat angles C4'-P-C4' energy: -13.793 flat angles P-C4'-P energy: -9.280 tors. eta vs tors. theta energy: -11.181 Dist. restrs. and SS energy: 0.000 (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: 1 ===================================== Write number: 249 Temperature: 1.250000 Total energy: -159.579679 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -159.579679 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -159.783947 (E_RNA) where: Base-Base interactions energy: -92.591 where: short stacking energy: -41.050 Base-Backbone interact. energy: -0.433 local terms energy: -66.759821 where: bonds (distance) C4'-P energy: -16.238 bonds (distance) P-C4' energy: -17.258 flat angles C4'-P-C4' energy: -14.232 flat angles P-C4'-P energy: -9.592 tors. eta vs tors. theta energy: -9.439 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: 9, replica: 8 ===================================== Write number: 249 Temperature: 1.300000 Total energy: -173.321363 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -173.321363 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -173.350504 (E_RNA) where: Base-Base interactions energy: -115.717 where: short stacking energy: -52.634 Base-Backbone interact. energy: -0.352 local terms energy: -57.281480 where: bonds (distance) C4'-P energy: -5.519 bonds (distance) P-C4' energy: -9.499 flat angles C4'-P-C4' energy: -16.207 flat angles P-C4'-P energy: -13.324 tors. eta vs tors. theta energy: -12.733 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: 10, replica: 7 ===================================== Write number: 249 Temperature: 1.350000 Total energy: -142.138960 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -142.138960 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -142.140845 (E_RNA) where: Base-Base interactions energy: -92.024 where: short stacking energy: -41.247 Base-Backbone interact. energy: 0.285 local terms energy: -50.401358 where: bonds (distance) C4'-P energy: -12.181 bonds (distance) P-C4' energy: -11.117 flat angles C4'-P-C4' energy: -13.049 flat angles P-C4'-P energy: -3.831 tors. eta vs tors. theta energy: -10.223 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: 10 ===================================== Write number: 250 Temperature: 0.900000 Total energy: -244.455018 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -244.455018 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -244.761750 (E_RNA) where: Base-Base interactions energy: -155.640 where: short stacking energy: -71.804 Base-Backbone interact. energy: -0.056 local terms energy: -89.065926 where: bonds (distance) C4'-P energy: -16.019 bonds (distance) P-C4' energy: -15.772 flat angles C4'-P-C4' energy: -17.342 flat angles P-C4'-P energy: -14.711 tors. eta vs tors. theta energy: -25.222 Dist. restrs. and SS energy: 0.307 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 250 Temperature: 0.950000 Total energy: -224.882108 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -224.882108 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -225.090510 (E_RNA) where: Base-Base interactions energy: -153.347 where: short stacking energy: -64.670 Base-Backbone interact. energy: -0.394 local terms energy: -71.350324 where: bonds (distance) C4'-P energy: -14.845 bonds (distance) P-C4' energy: -17.043 flat angles C4'-P-C4' energy: -13.601 flat angles P-C4'-P energy: -8.043 tors. eta vs tors. theta energy: -17.819 Dist. restrs. and SS energy: 0.208 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 250 Temperature: 1.000000 Total energy: -227.968211 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -227.968211 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -228.161702 (E_RNA) where: Base-Base interactions energy: -157.397 where: short stacking energy: -69.172 Base-Backbone interact. energy: -0.259 local terms energy: -70.506146 where: bonds (distance) C4'-P energy: -12.947 bonds (distance) P-C4' energy: -15.935 flat angles C4'-P-C4' energy: -15.089 flat angles P-C4'-P energy: -7.877 tors. eta vs tors. theta energy: -18.659 Dist. restrs. and SS energy: 0.193 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 250 Temperature: 1.050000 Total energy: -235.154225 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -235.154225 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -235.189958 (E_RNA) where: Base-Base interactions energy: -155.520 where: short stacking energy: -74.805 Base-Backbone interact. energy: -1.797 local terms energy: -77.873190 where: bonds (distance) C4'-P energy: -14.370 bonds (distance) P-C4' energy: -14.310 flat angles C4'-P-C4' energy: -18.077 flat angles P-C4'-P energy: -11.136 tors. eta vs tors. theta energy: -19.980 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: 2 ===================================== Write number: 250 Temperature: 1.100000 Total energy: -202.172418 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -202.172418 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -202.499903 (E_RNA) where: Base-Base interactions energy: -131.131 where: short stacking energy: -61.488 Base-Backbone interact. energy: -0.043 local terms energy: -71.326378 where: bonds (distance) C4'-P energy: -16.408 bonds (distance) P-C4' energy: -14.030 flat angles C4'-P-C4' energy: -16.563 flat angles P-C4'-P energy: -8.085 tors. eta vs tors. theta energy: -16.241 Dist. restrs. and SS energy: 0.327 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 250 Temperature: 1.150000 Total energy: -198.349024 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -198.349024 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -198.404527 (E_RNA) where: Base-Base interactions energy: -129.975 where: short stacking energy: -51.913 Base-Backbone interact. energy: -0.207 local terms energy: -68.222834 where: bonds (distance) C4'-P energy: -14.527 bonds (distance) P-C4' energy: -13.886 flat angles C4'-P-C4' energy: -13.548 flat angles P-C4'-P energy: -12.313 tors. eta vs tors. theta energy: -13.948 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: 1 ===================================== Write number: 250 Temperature: 1.200000 Total energy: -167.646853 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -167.646853 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -167.646853 (E_RNA) where: Base-Base interactions energy: -101.648 where: short stacking energy: -50.086 Base-Backbone interact. energy: -0.588 local terms energy: -65.410822 where: bonds (distance) C4'-P energy: -14.576 bonds (distance) P-C4' energy: -13.768 flat angles C4'-P-C4' energy: -14.800 flat angles P-C4'-P energy: -9.698 tors. eta vs tors. theta energy: -12.569 Dist. restrs. and SS energy: 0.000 (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: 250 Temperature: 1.250000 Total energy: -168.351269 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -168.351269 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -168.508211 (E_RNA) where: Base-Base interactions energy: -102.942 where: short stacking energy: -43.763 Base-Backbone interact. energy: -0.041 local terms energy: -65.526055 where: bonds (distance) C4'-P energy: -11.816 bonds (distance) P-C4' energy: -15.255 flat angles C4'-P-C4' energy: -13.393 flat angles P-C4'-P energy: -12.095 tors. eta vs tors. theta energy: -12.968 Dist. restrs. and SS energy: 0.157 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 250 Temperature: 1.300000 Total energy: -155.881094 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -155.881094 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -156.224328 (E_RNA) where: Base-Base interactions energy: -95.352 where: short stacking energy: -46.601 Base-Backbone interact. energy: -1.013 local terms energy: -59.859451 where: bonds (distance) C4'-P energy: -14.558 bonds (distance) P-C4' energy: -12.843 flat angles C4'-P-C4' energy: -14.081 flat angles P-C4'-P energy: -6.988 tors. eta vs tors. theta energy: -11.390 Dist. restrs. and SS energy: 0.343 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 250 Temperature: 1.350000 Total energy: -160.851389 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -160.851389 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -161.063631 (E_RNA) where: Base-Base interactions energy: -96.134 where: short stacking energy: -52.601 Base-Backbone interact. energy: -0.035 local terms energy: -64.894893 where: bonds (distance) C4'-P energy: -13.041 bonds (distance) P-C4' energy: -15.070 flat angles C4'-P-C4' energy: -13.474 flat angles P-C4'-P energy: -9.334 tors. eta vs tors. theta energy: -13.976 Dist. restrs. and SS energy: 0.212 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 251 Temperature: 0.900000 Total energy: -241.731424 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -241.731424 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -242.189988 (E_RNA) where: Base-Base interactions energy: -156.565 where: short stacking energy: -72.709 Base-Backbone interact. energy: 0.591 local terms energy: -86.216000 where: bonds (distance) C4'-P energy: -17.173 bonds (distance) P-C4' energy: -15.448 flat angles C4'-P-C4' energy: -16.796 flat angles P-C4'-P energy: -14.088 tors. eta vs tors. theta energy: -22.711 Dist. restrs. and SS energy: 0.459 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 251 Temperature: 0.950000 Total energy: -230.283320 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -230.283320 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -230.295972 (E_RNA) where: Base-Base interactions energy: -153.932 where: short stacking energy: -76.828 Base-Backbone interact. energy: -0.030 local terms energy: -76.334019 where: bonds (distance) C4'-P energy: -14.105 bonds (distance) P-C4' energy: -13.239 flat angles C4'-P-C4' energy: -16.970 flat angles P-C4'-P energy: -12.463 tors. eta vs tors. theta energy: -19.557 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: 3, replica: 4 ===================================== Write number: 251 Temperature: 1.000000 Total energy: -221.322510 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -221.322510 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -221.755055 (E_RNA) where: Base-Base interactions energy: -152.650 where: short stacking energy: -70.599 Base-Backbone interact. energy: -0.671 local terms energy: -68.433679 where: bonds (distance) C4'-P energy: -16.202 bonds (distance) P-C4' energy: -11.420 flat angles C4'-P-C4' energy: -11.746 flat angles P-C4'-P energy: -10.694 tors. eta vs tors. theta energy: -18.372 Dist. restrs. and SS energy: 0.433 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 251 Temperature: 1.050000 Total energy: -229.868811 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -229.868811 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -230.228657 (E_RNA) where: Base-Base interactions energy: -152.042 where: short stacking energy: -64.807 Base-Backbone interact. energy: -0.430 local terms energy: -77.756567 where: bonds (distance) C4'-P energy: -15.165 bonds (distance) P-C4' energy: -16.558 flat angles C4'-P-C4' energy: -15.666 flat angles P-C4'-P energy: -12.834 tors. eta vs tors. theta energy: -17.532 Dist. restrs. and SS energy: 0.360 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 251 Temperature: 1.100000 Total energy: -202.547676 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -202.547676 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -202.547676 (E_RNA) where: Base-Base interactions energy: -130.053 where: short stacking energy: -69.965 Base-Backbone interact. energy: -0.669 local terms energy: -71.825393 where: bonds (distance) C4'-P energy: -14.578 bonds (distance) P-C4' energy: -14.789 flat angles C4'-P-C4' energy: -15.083 flat angles P-C4'-P energy: -9.655 tors. eta vs tors. theta energy: -17.721 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: 6, replica: 1 ===================================== Write number: 251 Temperature: 1.150000 Total energy: -162.917791 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -162.917791 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -163.192894 (E_RNA) where: Base-Base interactions energy: -107.013 where: short stacking energy: -46.267 Base-Backbone interact. energy: -0.151 local terms energy: -56.029029 where: bonds (distance) C4'-P energy: -15.804 bonds (distance) P-C4' energy: -9.815 flat angles C4'-P-C4' energy: -10.612 flat angles P-C4'-P energy: -11.563 tors. eta vs tors. theta energy: -8.235 Dist. restrs. and SS energy: 0.275 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 251 Temperature: 1.200000 Total energy: -186.855452 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -186.855452 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -186.929066 (E_RNA) where: Base-Base interactions energy: -114.394 where: short stacking energy: -62.914 Base-Backbone interact. energy: -0.031 local terms energy: -72.503710 where: bonds (distance) C4'-P energy: -11.954 bonds (distance) P-C4' energy: -14.898 flat angles C4'-P-C4' energy: -15.095 flat angles P-C4'-P energy: -14.039 tors. eta vs tors. theta energy: -16.518 Dist. restrs. and SS energy: 0.074 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 251 Temperature: 1.250000 Total energy: -160.612107 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -160.612107 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -161.089442 (E_RNA) where: Base-Base interactions energy: -104.352 where: short stacking energy: -43.018 Base-Backbone interact. energy: -0.186 local terms energy: -56.550644 where: bonds (distance) C4'-P energy: -12.110 bonds (distance) P-C4' energy: -17.209 flat angles C4'-P-C4' energy: -11.886 flat angles P-C4'-P energy: -10.835 tors. eta vs tors. theta energy: -4.512 Dist. restrs. and SS energy: 0.477 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 251 Temperature: 1.300000 Total energy: -157.613900 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -157.613900 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -157.947592 (E_RNA) where: Base-Base interactions energy: -94.732 where: short stacking energy: -47.936 Base-Backbone interact. energy: 1.687 local terms energy: -64.901969 where: bonds (distance) C4'-P energy: -11.904 bonds (distance) P-C4' energy: -11.894 flat angles C4'-P-C4' energy: -15.584 flat angles P-C4'-P energy: -11.642 tors. eta vs tors. theta energy: -13.878 Dist. restrs. and SS energy: 0.334 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 251 Temperature: 1.350000 Total energy: -155.367838 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -155.367838 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -155.396734 (E_RNA) where: Base-Base interactions energy: -91.874 where: short stacking energy: -33.073 Base-Backbone interact. energy: -0.146 local terms energy: -63.377311 where: bonds (distance) C4'-P energy: -14.371 bonds (distance) P-C4' energy: -14.987 flat angles C4'-P-C4' energy: -18.100 flat angles P-C4'-P energy: -7.005 tors. eta vs tors. theta energy: -8.914 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: 10 ===================================== Write number: 252 Temperature: 0.900000 Total energy: -241.996308 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -241.996308 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -242.116652 (E_RNA) where: Base-Base interactions energy: -166.808 where: short stacking energy: -71.320 Base-Backbone interact. energy: -0.217 local terms energy: -75.091218 where: bonds (distance) C4'-P energy: -12.134 bonds (distance) P-C4' energy: -15.621 flat angles C4'-P-C4' energy: -18.321 flat angles P-C4'-P energy: -9.638 tors. eta vs tors. theta energy: -19.378 Dist. restrs. and SS energy: 0.120 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 252 Temperature: 0.950000 Total energy: -212.259529 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -212.259529 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -212.272004 (E_RNA) where: Base-Base interactions energy: -135.394 where: short stacking energy: -65.758 Base-Backbone interact. energy: -0.116 local terms energy: -76.761944 where: bonds (distance) C4'-P energy: -13.798 bonds (distance) P-C4' energy: -14.743 flat angles C4'-P-C4' energy: -18.616 flat angles P-C4'-P energy: -13.947 tors. eta vs tors. theta energy: -15.659 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: 6 ===================================== Write number: 252 Temperature: 1.000000 Total energy: -234.010248 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -234.010248 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -234.484110 (E_RNA) where: Base-Base interactions energy: -158.378 where: short stacking energy: -74.828 Base-Backbone interact. energy: -0.385 local terms energy: -75.721422 where: bonds (distance) C4'-P energy: -12.479 bonds (distance) P-C4' energy: -17.126 flat angles C4'-P-C4' energy: -18.082 flat angles P-C4'-P energy: -9.834 tors. eta vs tors. theta energy: -18.201 Dist. restrs. and SS energy: 0.474 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 252 Temperature: 1.050000 Total energy: -219.119848 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -219.119848 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -219.275272 (E_RNA) where: Base-Base interactions energy: -135.640 where: short stacking energy: -76.594 Base-Backbone interact. energy: -0.767 local terms energy: -82.868155 where: bonds (distance) C4'-P energy: -15.600 bonds (distance) P-C4' energy: -18.586 flat angles C4'-P-C4' energy: -16.603 flat angles P-C4'-P energy: -10.371 tors. eta vs tors. theta energy: -21.709 Dist. restrs. and SS energy: 0.155 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 252 Temperature: 1.100000 Total energy: -201.399511 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -201.399511 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -201.422165 (E_RNA) where: Base-Base interactions energy: -130.461 where: short stacking energy: -60.828 Base-Backbone interact. energy: -0.365 local terms energy: -70.596773 where: bonds (distance) C4'-P energy: -12.723 bonds (distance) P-C4' energy: -15.685 flat angles C4'-P-C4' energy: -15.024 flat angles P-C4'-P energy: -14.564 tors. eta vs tors. theta energy: -12.601 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: 1 ===================================== Write number: 252 Temperature: 1.150000 Total energy: -195.935095 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -195.935095 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -195.939974 (E_RNA) where: Base-Base interactions energy: -123.036 where: short stacking energy: -63.256 Base-Backbone interact. energy: -0.020 local terms energy: -72.883951 where: bonds (distance) C4'-P energy: -17.935 bonds (distance) P-C4' energy: -16.557 flat angles C4'-P-C4' energy: -17.134 flat angles P-C4'-P energy: -7.497 tors. eta vs tors. theta energy: -13.762 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: 7, replica: 7 ===================================== Write number: 252 Temperature: 1.200000 Total energy: -161.867026 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -161.867026 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -161.999701 (E_RNA) where: Base-Base interactions energy: -98.737 where: short stacking energy: -49.807 Base-Backbone interact. energy: -0.090 local terms energy: -63.172386 where: bonds (distance) C4'-P energy: -14.321 bonds (distance) P-C4' energy: -18.354 flat angles C4'-P-C4' energy: -13.842 flat angles P-C4'-P energy: -9.351 tors. eta vs tors. theta energy: -7.304 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: 9 ===================================== Write number: 252 Temperature: 1.250000 Total energy: -180.269993 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -180.269993 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -180.298663 (E_RNA) where: Base-Base interactions energy: -118.523 where: short stacking energy: -57.101 Base-Backbone interact. energy: -0.171 local terms energy: -61.604069 where: bonds (distance) C4'-P energy: -11.613 bonds (distance) P-C4' energy: -9.906 flat angles C4'-P-C4' energy: -17.515 flat angles P-C4'-P energy: -8.329 tors. eta vs tors. theta energy: -14.241 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: 9, replica: 5 ===================================== Write number: 252 Temperature: 1.300000 Total energy: -170.473065 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -170.473065 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -170.665687 (E_RNA) where: Base-Base interactions energy: -109.247 where: short stacking energy: -49.009 Base-Backbone interact. energy: -0.010 local terms energy: -61.408159 where: bonds (distance) C4'-P energy: -13.956 bonds (distance) P-C4' energy: -14.551 flat angles C4'-P-C4' energy: -13.203 flat angles P-C4'-P energy: -10.880 tors. eta vs tors. theta energy: -8.818 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: 8 ===================================== Write number: 252 Temperature: 1.350000 Total energy: -155.166470 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -155.166470 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -155.325255 (E_RNA) where: Base-Base interactions energy: -95.832 where: short stacking energy: -45.108 Base-Backbone interact. energy: -0.440 local terms energy: -59.053000 where: bonds (distance) C4'-P energy: -17.393 bonds (distance) P-C4' energy: -10.849 flat angles C4'-P-C4' energy: -16.244 flat angles P-C4'-P energy: -5.949 tors. eta vs tors. theta energy: -8.619 Dist. restrs. and SS energy: 0.159 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 253 Temperature: 0.900000 Total energy: -248.088304 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -248.088304 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -248.369577 (E_RNA) where: Base-Base interactions energy: -159.081 where: short stacking energy: -69.244 Base-Backbone interact. energy: -0.013 local terms energy: -89.275781 where: bonds (distance) C4'-P energy: -18.038 bonds (distance) P-C4' energy: -16.782 flat angles C4'-P-C4' energy: -16.439 flat angles P-C4'-P energy: -14.490 tors. eta vs tors. theta energy: -23.528 Dist. restrs. and SS energy: 0.281 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 253 Temperature: 0.950000 Total energy: -247.070433 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -247.070433 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -247.161711 (E_RNA) where: Base-Base interactions energy: -160.432 where: short stacking energy: -62.934 Base-Backbone interact. energy: -0.001 local terms energy: -86.728458 where: bonds (distance) C4'-P energy: -14.966 bonds (distance) P-C4' energy: -16.005 flat angles C4'-P-C4' energy: -16.229 flat angles P-C4'-P energy: -15.204 tors. eta vs tors. theta energy: -24.325 Dist. restrs. and SS energy: 0.091 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 253 Temperature: 1.000000 Total energy: -225.915238 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -225.915238 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -225.953500 (E_RNA) where: Base-Base interactions energy: -145.574 where: short stacking energy: -64.828 Base-Backbone interact. energy: -0.008 local terms energy: -80.371088 where: bonds (distance) C4'-P energy: -14.295 bonds (distance) P-C4' energy: -16.738 flat angles C4'-P-C4' energy: -15.960 flat angles P-C4'-P energy: -10.899 tors. eta vs tors. theta energy: -22.480 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: 4 ===================================== Write number: 253 Temperature: 1.050000 Total energy: -219.653036 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -219.653036 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -219.681982 (E_RNA) where: Base-Base interactions energy: -144.977 where: short stacking energy: -72.666 Base-Backbone interact. energy: -0.382 local terms energy: -74.322949 where: bonds (distance) C4'-P energy: -13.970 bonds (distance) P-C4' energy: -11.794 flat angles C4'-P-C4' energy: -17.225 flat angles P-C4'-P energy: -8.688 tors. eta vs tors. theta energy: -22.647 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: 5, replica: 2 ===================================== Write number: 253 Temperature: 1.100000 Total energy: -197.390619 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -197.390619 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -197.454785 (E_RNA) where: Base-Base interactions energy: -132.237 where: short stacking energy: -61.010 Base-Backbone interact. energy: -0.057 local terms energy: -65.161375 where: bonds (distance) C4'-P energy: -12.363 bonds (distance) P-C4' energy: -13.880 flat angles C4'-P-C4' energy: -15.805 flat angles P-C4'-P energy: -10.001 tors. eta vs tors. theta energy: -13.113 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: 6, replica: 7 ===================================== Write number: 253 Temperature: 1.150000 Total energy: -177.792463 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -177.792463 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -177.808198 (E_RNA) where: Base-Base interactions energy: -111.574 where: short stacking energy: -48.162 Base-Backbone interact. energy: -0.045 local terms energy: -66.188893 where: bonds (distance) C4'-P energy: -13.734 bonds (distance) P-C4' energy: -17.953 flat angles C4'-P-C4' energy: -11.993 flat angles P-C4'-P energy: -8.618 tors. eta vs tors. theta energy: -13.890 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: 7, replica: 1 ===================================== Write number: 253 Temperature: 1.200000 Total energy: -180.601004 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -180.601004 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -180.778492 (E_RNA) where: Base-Base interactions energy: -111.055 where: short stacking energy: -55.207 Base-Backbone interact. energy: -0.983 local terms energy: -68.740713 where: bonds (distance) C4'-P energy: -12.909 bonds (distance) P-C4' energy: -16.349 flat angles C4'-P-C4' energy: -17.208 flat angles P-C4'-P energy: -10.054 tors. eta vs tors. theta energy: -12.220 Dist. restrs. and SS energy: 0.177 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 253 Temperature: 1.250000 Total energy: -168.428312 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -168.428312 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -168.509503 (E_RNA) where: Base-Base interactions energy: -102.244 where: short stacking energy: -48.710 Base-Backbone interact. energy: -0.512 local terms energy: -65.753339 where: bonds (distance) C4'-P energy: -15.422 bonds (distance) P-C4' energy: -14.969 flat angles C4'-P-C4' energy: -14.451 flat angles P-C4'-P energy: -8.516 tors. eta vs tors. theta energy: -12.396 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: 9 ===================================== Write number: 253 Temperature: 1.300000 Total energy: -177.044594 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -177.044594 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -177.045580 (E_RNA) where: Base-Base interactions energy: -120.615 where: short stacking energy: -54.227 Base-Backbone interact. energy: -0.572 local terms energy: -55.858958 where: bonds (distance) C4'-P energy: -14.839 bonds (distance) P-C4' energy: -14.248 flat angles C4'-P-C4' energy: -12.047 flat angles P-C4'-P energy: -5.799 tors. eta vs tors. theta energy: -8.926 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: 10, replica: 8 ===================================== Write number: 253 Temperature: 1.350000 Total energy: -154.698480 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -154.698480 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -154.900198 (E_RNA) where: Base-Base interactions energy: -91.336 where: short stacking energy: -41.749 Base-Backbone interact. energy: -0.561 local terms energy: -63.003117 where: bonds (distance) C4'-P energy: -8.108 bonds (distance) P-C4' energy: -20.067 flat angles C4'-P-C4' energy: -13.289 flat angles P-C4'-P energy: -12.429 tors. eta vs tors. theta energy: -9.110 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: 6 ===================================== Write number: 254 Temperature: 0.900000 Total energy: -245.771906 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -245.771906 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -246.139808 (E_RNA) where: Base-Base interactions energy: -162.854 where: short stacking energy: -66.981 Base-Backbone interact. energy: -0.102 local terms energy: -83.183878 where: bonds (distance) C4'-P energy: -17.864 bonds (distance) P-C4' energy: -14.948 flat angles C4'-P-C4' energy: -14.284 flat angles P-C4'-P energy: -13.331 tors. eta vs tors. theta energy: -22.756 Dist. restrs. and SS energy: 0.368 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 254 Temperature: 0.950000 Total energy: -250.591271 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -250.591271 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -250.591271 (E_RNA) where: Base-Base interactions energy: -162.397 where: short stacking energy: -76.059 Base-Backbone interact. energy: -0.028 local terms energy: -88.166176 where: bonds (distance) C4'-P energy: -15.812 bonds (distance) P-C4' energy: -17.815 flat angles C4'-P-C4' energy: -18.995 flat angles P-C4'-P energy: -13.733 tors. eta vs tors. theta energy: -21.811 Dist. restrs. and SS energy: 0.000 (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: 254 Temperature: 1.000000 Total energy: -225.707139 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -225.707139 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -225.987982 (E_RNA) where: Base-Base interactions energy: -149.655 where: short stacking energy: -62.067 Base-Backbone interact. energy: -0.578 local terms energy: -75.755689 where: bonds (distance) C4'-P energy: -14.995 bonds (distance) P-C4' energy: -19.106 flat angles C4'-P-C4' energy: -14.955 flat angles P-C4'-P energy: -11.838 tors. eta vs tors. theta energy: -14.862 Dist. restrs. and SS energy: 0.281 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 254 Temperature: 1.050000 Total energy: -219.470179 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -219.470179 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -219.470179 (E_RNA) where: Base-Base interactions energy: -144.935 where: short stacking energy: -65.117 Base-Backbone interact. energy: -0.160 local terms energy: -74.375031 where: bonds (distance) C4'-P energy: -15.774 bonds (distance) P-C4' energy: -14.967 flat angles C4'-P-C4' energy: -17.278 flat angles P-C4'-P energy: -8.308 tors. eta vs tors. theta energy: -18.048 Dist. restrs. and SS energy: 0.000 (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: 254 Temperature: 1.100000 Total energy: -201.687961 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -201.687961 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -202.206017 (E_RNA) where: Base-Base interactions energy: -131.561 where: short stacking energy: -59.507 Base-Backbone interact. energy: -0.615 local terms energy: -70.029756 where: bonds (distance) C4'-P energy: -13.932 bonds (distance) P-C4' energy: -15.025 flat angles C4'-P-C4' energy: -18.004 flat angles P-C4'-P energy: -8.145 tors. eta vs tors. theta energy: -14.924 Dist. restrs. and SS energy: 0.518 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 254 Temperature: 1.150000 Total energy: -187.910873 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -187.910873 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -187.925882 (E_RNA) where: Base-Base interactions energy: -120.823 where: short stacking energy: -55.366 Base-Backbone interact. energy: -0.004 local terms energy: -67.097956 where: bonds (distance) C4'-P energy: -15.335 bonds (distance) P-C4' energy: -14.127 flat angles C4'-P-C4' energy: -13.846 flat angles P-C4'-P energy: -6.207 tors. eta vs tors. theta energy: -17.583 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: 1 ===================================== Write number: 254 Temperature: 1.200000 Total energy: -183.662171 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -183.662171 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -183.706314 (E_RNA) where: Base-Base interactions energy: -119.860 where: short stacking energy: -46.659 Base-Backbone interact. energy: -0.794 local terms energy: -63.052569 where: bonds (distance) C4'-P energy: -10.316 bonds (distance) P-C4' energy: -8.492 flat angles C4'-P-C4' energy: -18.416 flat angles P-C4'-P energy: -10.632 tors. eta vs tors. theta energy: -15.197 Dist. restrs. and SS energy: 0.044 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 254 Temperature: 1.250000 Total energy: -177.726176 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -177.726176 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -177.751757 (E_RNA) where: Base-Base interactions energy: -117.654 where: short stacking energy: -59.506 Base-Backbone interact. energy: -0.512 local terms energy: -59.586206 where: bonds (distance) C4'-P energy: -12.803 bonds (distance) P-C4' energy: -10.058 flat angles C4'-P-C4' energy: -13.936 flat angles P-C4'-P energy: -9.778 tors. eta vs tors. theta energy: -13.011 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: 9, replica: 8 ===================================== Write number: 254 Temperature: 1.300000 Total energy: -180.271060 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -180.271060 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -180.529852 (E_RNA) where: Base-Base interactions energy: -118.687 where: short stacking energy: -50.856 Base-Backbone interact. energy: -0.383 local terms energy: -61.460065 where: bonds (distance) C4'-P energy: -13.748 bonds (distance) P-C4' energy: -16.660 flat angles C4'-P-C4' energy: -11.161 flat angles P-C4'-P energy: -9.216 tors. eta vs tors. theta energy: -10.674 Dist. restrs. and SS energy: 0.259 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 254 Temperature: 1.350000 Total energy: -149.012646 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -149.012646 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -149.039613 (E_RNA) where: Base-Base interactions energy: -94.792 where: short stacking energy: -44.814 Base-Backbone interact. energy: -0.270 local terms energy: -53.977716 where: bonds (distance) C4'-P energy: -13.952 bonds (distance) P-C4' energy: -14.363 flat angles C4'-P-C4' energy: -8.954 flat angles P-C4'-P energy: -8.586 tors. eta vs tors. theta energy: -8.122 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: 1, replica: 6 ===================================== Write number: 255 Temperature: 0.900000 Total energy: -242.211627 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -242.211627 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -242.471644 (E_RNA) where: Base-Base interactions energy: -160.937 where: short stacking energy: -69.371 Base-Backbone interact. energy: -0.560 local terms energy: -80.974809 where: bonds (distance) C4'-P energy: -16.205 bonds (distance) P-C4' energy: -18.429 flat angles C4'-P-C4' energy: -17.288 flat angles P-C4'-P energy: -10.601 tors. eta vs tors. theta energy: -18.452 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: 2, replica: 3 ===================================== Write number: 255 Temperature: 0.950000 Total energy: -222.139676 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -222.139676 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -222.571608 (E_RNA) where: Base-Base interactions energy: -149.264 where: short stacking energy: -66.543 Base-Backbone interact. energy: -0.411 local terms energy: -72.896662 where: bonds (distance) C4'-P energy: -14.929 bonds (distance) P-C4' energy: -15.667 flat angles C4'-P-C4' energy: -15.915 flat angles P-C4'-P energy: -8.830 tors. eta vs tors. theta energy: -17.556 Dist. restrs. and SS energy: 0.432 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 255 Temperature: 1.000000 Total energy: -235.908844 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -235.908844 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -236.191051 (E_RNA) where: Base-Base interactions energy: -161.201 where: short stacking energy: -66.706 Base-Backbone interact. energy: -0.705 local terms energy: -74.284887 where: bonds (distance) C4'-P energy: -10.650 bonds (distance) P-C4' energy: -15.821 flat angles C4'-P-C4' energy: -15.869 flat angles P-C4'-P energy: -14.322 tors. eta vs tors. theta energy: -17.622 Dist. restrs. and SS energy: 0.282 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 255 Temperature: 1.050000 Total energy: -202.106504 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -202.106504 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -202.443498 (E_RNA) where: Base-Base interactions energy: -129.470 where: short stacking energy: -64.546 Base-Backbone interact. energy: 0.401 local terms energy: -73.374985 where: bonds (distance) C4'-P energy: -15.546 bonds (distance) P-C4' energy: -14.453 flat angles C4'-P-C4' energy: -16.617 flat angles P-C4'-P energy: -12.198 tors. eta vs tors. theta energy: -14.561 Dist. restrs. and SS energy: 0.337 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 255 Temperature: 1.100000 Total energy: -197.325142 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -197.325142 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -197.565734 (E_RNA) where: Base-Base interactions energy: -120.665 where: short stacking energy: -47.335 Base-Backbone interact. energy: -0.073 local terms energy: -76.827235 where: bonds (distance) C4'-P energy: -16.425 bonds (distance) P-C4' energy: -16.361 flat angles C4'-P-C4' energy: -15.507 flat angles P-C4'-P energy: -12.606 tors. eta vs tors. theta energy: -15.928 Dist. restrs. and SS energy: 0.241 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 255 Temperature: 1.150000 Total energy: -201.165844 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -201.165844 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -201.223784 (E_RNA) where: Base-Base interactions energy: -130.462 where: short stacking energy: -55.352 Base-Backbone interact. energy: -0.145 local terms energy: -70.617056 where: bonds (distance) C4'-P energy: -14.497 bonds (distance) P-C4' energy: -16.396 flat angles C4'-P-C4' energy: -16.340 flat angles P-C4'-P energy: -8.531 tors. eta vs tors. theta energy: -14.853 Dist. restrs. and SS energy: 0.058 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 255 Temperature: 1.200000 Total energy: -190.083015 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -190.083015 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -190.334852 (E_RNA) where: Base-Base interactions energy: -120.244 where: short stacking energy: -57.581 Base-Backbone interact. energy: -0.288 local terms energy: -69.803124 where: bonds (distance) C4'-P energy: -12.346 bonds (distance) P-C4' energy: -16.561 flat angles C4'-P-C4' energy: -12.260 flat angles P-C4'-P energy: -13.098 tors. eta vs tors. theta energy: -15.538 Dist. restrs. and SS energy: 0.252 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 255 Temperature: 1.250000 Total energy: -175.516797 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -175.516797 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -175.581545 (E_RNA) where: Base-Base interactions energy: -110.825 where: short stacking energy: -49.800 Base-Backbone interact. energy: -0.143 local terms energy: -64.613991 where: bonds (distance) C4'-P energy: -15.422 bonds (distance) P-C4' energy: -15.870 flat angles C4'-P-C4' energy: -13.879 flat angles P-C4'-P energy: -8.678 tors. eta vs tors. theta energy: -10.765 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: 9, replica: 5 ===================================== Write number: 255 Temperature: 1.300000 Total energy: -155.252341 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -155.252341 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -155.262197 (E_RNA) where: Base-Base interactions energy: -96.572 where: short stacking energy: -50.395 Base-Backbone interact. energy: -0.156 local terms energy: -58.533622 where: bonds (distance) C4'-P energy: -9.705 bonds (distance) P-C4' energy: -13.035 flat angles C4'-P-C4' energy: -15.763 flat angles P-C4'-P energy: -11.092 tors. eta vs tors. theta energy: -8.939 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: 255 Temperature: 1.350000 Total energy: -151.790971 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -151.790971 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -152.041416 (E_RNA) where: Base-Base interactions energy: -93.406 where: short stacking energy: -44.583 Base-Backbone interact. energy: -0.021 local terms energy: -58.614712 where: bonds (distance) C4'-P energy: -12.313 bonds (distance) P-C4' energy: -14.742 flat angles C4'-P-C4' energy: -14.869 flat angles P-C4'-P energy: -6.174 tors. eta vs tors. theta energy: -10.517 Dist. restrs. and SS energy: 0.250 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 256 Temperature: 0.900000 Total energy: -223.342800 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -223.342800 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -223.418255 (E_RNA) where: Base-Base interactions energy: -145.394 where: short stacking energy: -64.570 Base-Backbone interact. energy: -0.105 local terms energy: -77.919136 where: bonds (distance) C4'-P energy: -12.987 bonds (distance) P-C4' energy: -15.029 flat angles C4'-P-C4' energy: -18.047 flat angles P-C4'-P energy: -12.152 tors. eta vs tors. theta energy: -19.704 Dist. restrs. and SS energy: 0.075 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 256 Temperature: 0.950000 Total energy: -235.509548 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -235.509548 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -235.534046 (E_RNA) where: Base-Base interactions energy: -153.393 where: short stacking energy: -71.401 Base-Backbone interact. energy: -0.042 local terms energy: -82.098796 where: bonds (distance) C4'-P energy: -15.207 bonds (distance) P-C4' energy: -16.622 flat angles C4'-P-C4' energy: -16.090 flat angles P-C4'-P energy: -11.322 tors. eta vs tors. theta energy: -22.858 Dist. restrs. and SS energy: 0.024 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 256 Temperature: 1.000000 Total energy: -231.965945 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -231.965945 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -232.104623 (E_RNA) where: Base-Base interactions energy: -157.121 where: short stacking energy: -67.165 Base-Backbone interact. energy: -0.842 local terms energy: -74.141416 where: bonds (distance) C4'-P energy: -12.724 bonds (distance) P-C4' energy: -16.297 flat angles C4'-P-C4' energy: -13.915 flat angles P-C4'-P energy: -9.971 tors. eta vs tors. theta energy: -21.235 Dist. restrs. and SS energy: 0.139 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 256 Temperature: 1.050000 Total energy: -198.285396 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -198.285396 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -198.311825 (E_RNA) where: Base-Base interactions energy: -122.351 where: short stacking energy: -59.535 Base-Backbone interact. energy: -0.244 local terms energy: -75.716779 where: bonds (distance) C4'-P energy: -16.453 bonds (distance) P-C4' energy: -12.246 flat angles C4'-P-C4' energy: -16.754 flat angles P-C4'-P energy: -12.680 tors. eta vs tors. theta energy: -17.584 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: 5, replica: 4 ===================================== Write number: 256 Temperature: 1.100000 Total energy: -207.635073 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -207.635073 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -208.010924 (E_RNA) where: Base-Base interactions energy: -140.674 where: short stacking energy: -62.597 Base-Backbone interact. energy: -0.007 local terms energy: -67.329515 where: bonds (distance) C4'-P energy: -16.544 bonds (distance) P-C4' energy: -13.748 flat angles C4'-P-C4' energy: -13.901 flat angles P-C4'-P energy: -3.980 tors. eta vs tors. theta energy: -19.156 Dist. restrs. and SS energy: 0.376 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 256 Temperature: 1.150000 Total energy: -184.940303 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -184.940303 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -184.940303 (E_RNA) where: Base-Base interactions energy: -117.699 where: short stacking energy: -58.064 Base-Backbone interact. energy: -0.067 local terms energy: -67.174136 where: bonds (distance) C4'-P energy: -11.059 bonds (distance) P-C4' energy: -15.470 flat angles C4'-P-C4' energy: -15.567 flat angles P-C4'-P energy: -11.011 tors. eta vs tors. theta energy: -14.067 Dist. restrs. and SS energy: 0.000 (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: 256 Temperature: 1.200000 Total energy: -197.091830 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -197.091830 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -197.154252 (E_RNA) where: Base-Base interactions energy: -120.198 where: short stacking energy: -61.018 Base-Backbone interact. energy: -0.225 local terms energy: -76.731931 where: bonds (distance) C4'-P energy: -17.927 bonds (distance) P-C4' energy: -12.368 flat angles C4'-P-C4' energy: -15.304 flat angles P-C4'-P energy: -11.311 tors. eta vs tors. theta energy: -19.823 Dist. restrs. and SS energy: 0.062 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 256 Temperature: 1.250000 Total energy: -171.675194 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -171.675194 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -171.718843 (E_RNA) where: Base-Base interactions energy: -103.462 where: short stacking energy: -49.129 Base-Backbone interact. energy: -0.084 local terms energy: -68.173229 where: bonds (distance) C4'-P energy: -16.147 bonds (distance) P-C4' energy: -16.212 flat angles C4'-P-C4' energy: -15.819 flat angles P-C4'-P energy: -9.391 tors. eta vs tors. theta energy: -10.605 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: 256 Temperature: 1.300000 Total energy: -153.035183 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -153.035183 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -153.038411 (E_RNA) where: Base-Base interactions energy: -93.004 where: short stacking energy: -40.320 Base-Backbone interact. energy: -0.146 local terms energy: -59.888326 where: bonds (distance) C4'-P energy: -16.051 bonds (distance) P-C4' energy: -15.416 flat angles C4'-P-C4' energy: -15.613 flat angles P-C4'-P energy: -5.078 tors. eta vs tors. theta energy: -7.730 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: 256 Temperature: 1.350000 Total energy: -152.295834 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -152.295834 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -152.646273 (E_RNA) where: Base-Base interactions energy: -104.610 where: short stacking energy: -46.515 Base-Backbone interact. energy: -0.132 local terms energy: -47.904209 where: bonds (distance) C4'-P energy: -7.904 bonds (distance) P-C4' energy: -9.282 flat angles C4'-P-C4' energy: -14.678 flat angles P-C4'-P energy: -11.226 tors. eta vs tors. theta energy: -4.814 Dist. restrs. and SS energy: 0.350 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 257 Temperature: 0.900000 Total energy: -240.486053 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -240.486053 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -240.672416 (E_RNA) where: Base-Base interactions energy: -166.551 where: short stacking energy: -67.356 Base-Backbone interact. energy: -0.160 local terms energy: -73.960901 where: bonds (distance) C4'-P energy: -11.771 bonds (distance) P-C4' energy: -16.948 flat angles C4'-P-C4' energy: -16.222 flat angles P-C4'-P energy: -7.840 tors. eta vs tors. theta energy: -21.180 Dist. restrs. and SS energy: 0.186 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 257 Temperature: 0.950000 Total energy: -237.451502 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -237.451502 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -237.740563 (E_RNA) where: Base-Base interactions energy: -158.159 where: short stacking energy: -65.693 Base-Backbone interact. energy: -0.556 local terms energy: -79.026182 where: bonds (distance) C4'-P energy: -12.111 bonds (distance) P-C4' energy: -19.045 flat angles C4'-P-C4' energy: -13.501 flat angles P-C4'-P energy: -13.491 tors. eta vs tors. theta energy: -20.879 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: 3, replica: 10 ===================================== Write number: 257 Temperature: 1.000000 Total energy: -219.075304 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -219.075304 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -219.757143 (E_RNA) where: Base-Base interactions energy: -147.934 where: short stacking energy: -69.992 Base-Backbone interact. energy: -0.021 local terms energy: -71.802084 where: bonds (distance) C4'-P energy: -14.433 bonds (distance) P-C4' energy: -12.616 flat angles C4'-P-C4' energy: -14.685 flat angles P-C4'-P energy: -10.184 tors. eta vs tors. theta energy: -19.884 Dist. restrs. and SS energy: 0.682 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 257 Temperature: 1.050000 Total energy: -221.060146 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -221.060146 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -221.115196 (E_RNA) where: Base-Base interactions energy: -145.594 where: short stacking energy: -54.049 Base-Backbone interact. energy: -0.278 local terms energy: -75.243193 where: bonds (distance) C4'-P energy: -18.163 bonds (distance) P-C4' energy: -14.519 flat angles C4'-P-C4' energy: -13.324 flat angles P-C4'-P energy: -13.795 tors. eta vs tors. theta energy: -15.442 Dist. restrs. and SS energy: 0.055 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 257 Temperature: 1.100000 Total energy: -211.230374 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -211.230374 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -211.821362 (E_RNA) where: Base-Base interactions energy: -135.047 where: short stacking energy: -63.885 Base-Backbone interact. energy: -0.243 local terms energy: -76.531355 where: bonds (distance) C4'-P energy: -15.993 bonds (distance) P-C4' energy: -12.225 flat angles C4'-P-C4' energy: -18.045 flat angles P-C4'-P energy: -11.673 tors. eta vs tors. theta energy: -18.595 Dist. restrs. and SS energy: 0.591 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 257 Temperature: 1.150000 Total energy: -207.516629 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -207.516629 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -207.516629 (E_RNA) where: Base-Base interactions energy: -136.146 where: short stacking energy: -69.766 Base-Backbone interact. energy: -0.241 local terms energy: -71.130301 where: bonds (distance) C4'-P energy: -14.433 bonds (distance) P-C4' energy: -14.596 flat angles C4'-P-C4' energy: -14.148 flat angles P-C4'-P energy: -9.686 tors. eta vs tors. theta energy: -18.267 Dist. restrs. and SS energy: 0.000 (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: 257 Temperature: 1.200000 Total energy: -174.427622 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -174.427622 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -174.496440 (E_RNA) where: Base-Base interactions energy: -107.955 where: short stacking energy: -51.631 Base-Backbone interact. energy: -0.917 local terms energy: -65.623790 where: bonds (distance) C4'-P energy: -12.118 bonds (distance) P-C4' energy: -17.681 flat angles C4'-P-C4' energy: -12.009 flat angles P-C4'-P energy: -11.362 tors. eta vs tors. theta energy: -12.454 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: 8, replica: 9 ===================================== Write number: 257 Temperature: 1.250000 Total energy: -174.585295 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -174.585295 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -174.728023 (E_RNA) where: Base-Base interactions energy: -112.567 where: short stacking energy: -52.548 Base-Backbone interact. energy: -0.282 local terms energy: -61.878691 where: bonds (distance) C4'-P energy: -11.236 bonds (distance) P-C4' energy: -15.608 flat angles C4'-P-C4' energy: -13.291 flat angles P-C4'-P energy: -9.817 tors. eta vs tors. theta energy: -11.927 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: 2 ===================================== Write number: 257 Temperature: 1.300000 Total energy: -163.060667 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -163.060667 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -163.158902 (E_RNA) where: Base-Base interactions energy: -98.693 where: short stacking energy: -42.119 Base-Backbone interact. energy: -0.026 local terms energy: -64.439815 where: bonds (distance) C4'-P energy: -15.043 bonds (distance) P-C4' energy: -13.219 flat angles C4'-P-C4' energy: -14.211 flat angles P-C4'-P energy: -8.867 tors. eta vs tors. theta energy: -13.100 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: 10, replica: 5 ===================================== Write number: 257 Temperature: 1.350000 Total energy: -149.061131 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -149.061131 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -149.061131 (E_RNA) where: Base-Base interactions energy: -96.062 where: short stacking energy: -39.220 Base-Backbone interact. energy: -1.070 local terms energy: -51.929043 where: bonds (distance) C4'-P energy: -16.002 bonds (distance) P-C4' energy: -10.993 flat angles C4'-P-C4' energy: -11.505 flat angles P-C4'-P energy: -2.759 tors. eta vs tors. theta energy: -10.669 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: 1, replica: 6 ===================================== Write number: 258 Temperature: 0.900000 Total energy: -243.798400 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -243.798400 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -243.958885 (E_RNA) where: Base-Base interactions energy: -163.846 where: short stacking energy: -70.191 Base-Backbone interact. energy: -0.000 local terms energy: -80.112317 where: bonds (distance) C4'-P energy: -16.464 bonds (distance) P-C4' energy: -16.431 flat angles C4'-P-C4' energy: -17.778 flat angles P-C4'-P energy: -9.422 tors. eta vs tors. theta energy: -20.017 Dist. restrs. and SS energy: 0.160 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 258 Temperature: 0.950000 Total energy: -241.076465 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -241.076465 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -241.265231 (E_RNA) where: Base-Base interactions energy: -158.932 where: short stacking energy: -68.117 Base-Backbone interact. energy: -0.098 local terms energy: -82.235055 where: bonds (distance) C4'-P energy: -16.324 bonds (distance) P-C4' energy: -17.759 flat angles C4'-P-C4' energy: -15.935 flat angles P-C4'-P energy: -10.564 tors. eta vs tors. theta energy: -21.653 Dist. restrs. and SS energy: 0.189 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 258 Temperature: 1.000000 Total energy: -226.683717 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -226.683717 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -226.984863 (E_RNA) where: Base-Base interactions energy: -149.143 where: short stacking energy: -60.399 Base-Backbone interact. energy: -0.022 local terms energy: -77.820324 where: bonds (distance) C4'-P energy: -15.820 bonds (distance) P-C4' energy: -14.342 flat angles C4'-P-C4' energy: -15.127 flat angles P-C4'-P energy: -9.756 tors. eta vs tors. theta energy: -22.776 Dist. restrs. and SS energy: 0.301 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 258 Temperature: 1.050000 Total energy: -221.127857 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -221.127857 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -221.127857 (E_RNA) where: Base-Base interactions energy: -140.862 where: short stacking energy: -64.253 Base-Backbone interact. energy: -0.544 local terms energy: -79.721730 where: bonds (distance) C4'-P energy: -16.350 bonds (distance) P-C4' energy: -15.846 flat angles C4'-P-C4' energy: -16.841 flat angles P-C4'-P energy: -10.705 tors. eta vs tors. theta energy: -19.980 Dist. restrs. and SS energy: 0.000 (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: 258 Temperature: 1.100000 Total energy: -224.594435 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -224.594435 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -224.720303 (E_RNA) where: Base-Base interactions energy: -145.612 where: short stacking energy: -70.946 Base-Backbone interact. energy: 0.542 local terms energy: -79.649892 where: bonds (distance) C4'-P energy: -15.012 bonds (distance) P-C4' energy: -14.212 flat angles C4'-P-C4' energy: -17.960 flat angles P-C4'-P energy: -12.515 tors. eta vs tors. theta energy: -19.951 Dist. restrs. and SS energy: 0.126 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 258 Temperature: 1.150000 Total energy: -199.494416 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -199.494416 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -199.552714 (E_RNA) where: Base-Base interactions energy: -131.181 where: short stacking energy: -58.323 Base-Backbone interact. energy: -0.001 local terms energy: -68.370990 where: bonds (distance) C4'-P energy: -10.164 bonds (distance) P-C4' energy: -18.576 flat angles C4'-P-C4' energy: -15.714 flat angles P-C4'-P energy: -10.720 tors. eta vs tors. theta energy: -13.197 Dist. restrs. and SS energy: 0.058 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 258 Temperature: 1.200000 Total energy: -183.581365 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -183.581365 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -183.751196 (E_RNA) where: Base-Base interactions energy: -125.802 where: short stacking energy: -48.289 Base-Backbone interact. energy: -1.021 local terms energy: -56.928279 where: bonds (distance) C4'-P energy: -10.600 bonds (distance) P-C4' energy: -14.769 flat angles C4'-P-C4' energy: -11.215 flat angles P-C4'-P energy: -9.278 tors. eta vs tors. theta energy: -11.067 Dist. restrs. and SS energy: 0.170 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 258 Temperature: 1.250000 Total energy: -167.457870 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -167.457870 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -167.477896 (E_RNA) where: Base-Base interactions energy: -106.426 where: short stacking energy: -43.039 Base-Backbone interact. energy: -0.091 local terms energy: -60.961442 where: bonds (distance) C4'-P energy: -11.917 bonds (distance) P-C4' energy: -11.688 flat angles C4'-P-C4' energy: -13.353 flat angles P-C4'-P energy: -10.909 tors. eta vs tors. theta energy: -13.095 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: 9, replica: 5 ===================================== Write number: 258 Temperature: 1.300000 Total energy: -179.359514 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -179.359514 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -179.671827 (E_RNA) where: Base-Base interactions energy: -121.073 where: short stacking energy: -52.926 Base-Backbone interact. energy: -0.926 local terms energy: -57.672679 where: bonds (distance) C4'-P energy: -10.460 bonds (distance) P-C4' energy: -16.274 flat angles C4'-P-C4' energy: -8.200 flat angles P-C4'-P energy: -10.775 tors. eta vs tors. theta energy: -11.964 Dist. restrs. and SS energy: 0.312 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 258 Temperature: 1.350000 Total energy: -150.830649 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -150.830649 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -150.917237 (E_RNA) where: Base-Base interactions energy: -106.339 where: short stacking energy: -56.717 Base-Backbone interact. energy: -0.098 local terms energy: -44.480078 where: bonds (distance) C4'-P energy: -5.297 bonds (distance) P-C4' energy: -14.393 flat angles C4'-P-C4' energy: -11.302 flat angles P-C4'-P energy: -5.838 tors. eta vs tors. theta energy: -7.650 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: 6 ===================================== Write number: 259 Temperature: 0.900000 Total energy: -250.864444 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -250.864444 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -251.280136 (E_RNA) where: Base-Base interactions energy: -174.371 where: short stacking energy: -77.790 Base-Backbone interact. energy: -0.137 local terms energy: -76.772185 where: bonds (distance) C4'-P energy: -14.057 bonds (distance) P-C4' energy: -15.057 flat angles C4'-P-C4' energy: -16.333 flat angles P-C4'-P energy: -8.285 tors. eta vs tors. theta energy: -23.041 Dist. restrs. and SS energy: 0.416 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 259 Temperature: 0.950000 Total energy: -245.376537 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -245.376537 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -246.045701 (E_RNA) where: Base-Base interactions energy: -159.122 where: short stacking energy: -72.110 Base-Backbone interact. energy: -0.633 local terms energy: -86.290719 where: bonds (distance) C4'-P energy: -16.370 bonds (distance) P-C4' energy: -12.883 flat angles C4'-P-C4' energy: -16.915 flat angles P-C4'-P energy: -14.554 tors. eta vs tors. theta energy: -25.570 Dist. restrs. and SS energy: 0.669 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 259 Temperature: 1.000000 Total energy: -232.781644 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -232.781644 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -232.786082 (E_RNA) where: Base-Base interactions energy: -157.370 where: short stacking energy: -66.894 Base-Backbone interact. energy: 3.692 local terms energy: -79.108723 where: bonds (distance) C4'-P energy: -18.949 bonds (distance) P-C4' energy: -17.488 flat angles C4'-P-C4' energy: -13.407 flat angles P-C4'-P energy: -8.455 tors. eta vs tors. theta energy: -20.808 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: 259 Temperature: 1.050000 Total energy: -227.976698 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -227.976698 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -228.280128 (E_RNA) where: Base-Base interactions energy: -153.533 where: short stacking energy: -69.731 Base-Backbone interact. energy: -0.007 local terms energy: -74.739431 where: bonds (distance) C4'-P energy: -10.369 bonds (distance) P-C4' energy: -15.970 flat angles C4'-P-C4' energy: -14.540 flat angles P-C4'-P energy: -12.154 tors. eta vs tors. theta energy: -21.707 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: 4 ===================================== Write number: 259 Temperature: 1.100000 Total energy: -227.113118 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -227.113118 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -227.484975 (E_RNA) where: Base-Base interactions energy: -143.305 where: short stacking energy: -68.778 Base-Backbone interact. energy: -0.515 local terms energy: -83.664966 where: bonds (distance) C4'-P energy: -17.987 bonds (distance) P-C4' energy: -13.580 flat angles C4'-P-C4' energy: -16.752 flat angles P-C4'-P energy: -12.034 tors. eta vs tors. theta energy: -23.313 Dist. restrs. and SS energy: 0.372 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 259 Temperature: 1.150000 Total energy: -202.555771 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -202.555771 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -203.169315 (E_RNA) where: Base-Base interactions energy: -132.889 where: short stacking energy: -59.051 Base-Backbone interact. energy: -0.128 local terms energy: -70.152556 where: bonds (distance) C4'-P energy: -12.603 bonds (distance) P-C4' energy: -15.404 flat angles C4'-P-C4' energy: -13.659 flat angles P-C4'-P energy: -10.563 tors. eta vs tors. theta energy: -17.923 Dist. restrs. and SS energy: 0.614 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 259 Temperature: 1.200000 Total energy: -203.071801 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -203.071801 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -203.121698 (E_RNA) where: Base-Base interactions energy: -126.509 where: short stacking energy: -54.309 Base-Backbone interact. energy: 0.080 local terms energy: -76.692405 where: bonds (distance) C4'-P energy: -17.574 bonds (distance) P-C4' energy: -16.579 flat angles C4'-P-C4' energy: -12.489 flat angles P-C4'-P energy: -12.782 tors. eta vs tors. theta energy: -17.268 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: 5 ===================================== Write number: 259 Temperature: 1.250000 Total energy: -167.462868 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -167.462868 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -167.507623 (E_RNA) where: Base-Base interactions energy: -93.399 where: short stacking energy: -42.865 Base-Backbone interact. energy: -0.249 local terms energy: -73.859244 where: bonds (distance) C4'-P energy: -14.080 bonds (distance) P-C4' energy: -18.053 flat angles C4'-P-C4' energy: -14.678 flat angles P-C4'-P energy: -11.909 tors. eta vs tors. theta energy: -15.139 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: 9, replica: 9 ===================================== Write number: 259 Temperature: 1.300000 Total energy: -156.087978 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -156.087978 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -156.259001 (E_RNA) where: Base-Base interactions energy: -104.034 where: short stacking energy: -48.566 Base-Backbone interact. energy: -0.299 local terms energy: -51.926036 where: bonds (distance) C4'-P energy: -14.753 bonds (distance) P-C4' energy: -10.646 flat angles C4'-P-C4' energy: -5.292 flat angles P-C4'-P energy: -11.100 tors. eta vs tors. theta energy: -10.135 Dist. restrs. and SS energy: 0.171 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 259 Temperature: 1.350000 Total energy: -168.724087 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -168.724087 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -168.772214 (E_RNA) where: Base-Base interactions energy: -104.919 where: short stacking energy: -47.552 Base-Backbone interact. energy: -0.240 local terms energy: -63.612890 where: bonds (distance) C4'-P energy: -12.847 bonds (distance) P-C4' energy: -16.876 flat angles C4'-P-C4' energy: -14.294 flat angles P-C4'-P energy: -5.479 tors. eta vs tors. theta energy: -14.118 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: 260 Temperature: 0.900000 Total energy: -237.850197 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -237.850197 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -238.231654 (E_RNA) where: Base-Base interactions energy: -159.959 where: short stacking energy: -64.212 Base-Backbone interact. energy: -0.014 local terms energy: -78.258070 where: bonds (distance) C4'-P energy: -15.836 bonds (distance) P-C4' energy: -16.737 flat angles C4'-P-C4' energy: -16.938 flat angles P-C4'-P energy: -12.391 tors. eta vs tors. theta energy: -16.356 Dist. restrs. and SS energy: 0.381 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 260 Temperature: 0.950000 Total energy: -245.136102 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -245.136102 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -245.377797 (E_RNA) where: Base-Base interactions energy: -162.934 where: short stacking energy: -75.870 Base-Backbone interact. energy: -0.225 local terms energy: -82.218716 where: bonds (distance) C4'-P energy: -12.421 bonds (distance) P-C4' energy: -15.561 flat angles C4'-P-C4' energy: -16.513 flat angles P-C4'-P energy: -13.512 tors. eta vs tors. theta energy: -24.212 Dist. restrs. and SS energy: 0.242 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 260 Temperature: 1.000000 Total energy: -217.574048 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -217.574048 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -217.821633 (E_RNA) where: Base-Base interactions energy: -149.857 where: short stacking energy: -68.769 Base-Backbone interact. energy: -0.092 local terms energy: -67.872016 where: bonds (distance) C4'-P energy: -12.364 bonds (distance) P-C4' energy: -14.620 flat angles C4'-P-C4' energy: -16.274 flat angles P-C4'-P energy: -8.314 tors. eta vs tors. theta energy: -16.299 Dist. restrs. and SS energy: 0.248 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 260 Temperature: 1.050000 Total energy: -213.138471 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -213.138471 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -213.210797 (E_RNA) where: Base-Base interactions energy: -141.469 where: short stacking energy: -67.709 Base-Backbone interact. energy: -0.343 local terms energy: -71.399039 where: bonds (distance) C4'-P energy: -15.517 bonds (distance) P-C4' energy: -16.243 flat angles C4'-P-C4' energy: -13.504 flat angles P-C4'-P energy: -7.049 tors. eta vs tors. theta energy: -19.085 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: 5, replica: 1 ===================================== Write number: 260 Temperature: 1.100000 Total energy: -210.221713 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -210.221713 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -210.340658 (E_RNA) where: Base-Base interactions energy: -144.488 where: short stacking energy: -66.612 Base-Backbone interact. energy: 0.385 local terms energy: -66.237840 where: bonds (distance) C4'-P energy: -11.025 bonds (distance) P-C4' energy: -12.217 flat angles C4'-P-C4' energy: -17.881 flat angles P-C4'-P energy: -7.644 tors. eta vs tors. theta energy: -17.472 Dist. restrs. and SS energy: 0.119 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 260 Temperature: 1.150000 Total energy: -211.653176 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -211.653176 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -211.667602 (E_RNA) where: Base-Base interactions energy: -141.331 where: short stacking energy: -67.426 Base-Backbone interact. energy: -0.348 local terms energy: -69.988967 where: bonds (distance) C4'-P energy: -13.447 bonds (distance) P-C4' energy: -14.364 flat angles C4'-P-C4' energy: -16.433 flat angles P-C4'-P energy: -10.917 tors. eta vs tors. theta energy: -14.827 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: 5 ===================================== Write number: 260 Temperature: 1.200000 Total energy: -201.113968 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -201.113968 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -201.385078 (E_RNA) where: Base-Base interactions energy: -130.237 where: short stacking energy: -59.647 Base-Backbone interact. energy: -0.880 local terms energy: -70.268472 where: bonds (distance) C4'-P energy: -17.248 bonds (distance) P-C4' energy: -15.484 flat angles C4'-P-C4' energy: -13.434 flat angles P-C4'-P energy: -7.426 tors. eta vs tors. theta energy: -16.676 Dist. restrs. and SS energy: 0.271 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 260 Temperature: 1.250000 Total energy: -184.824796 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -184.824796 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -184.947310 (E_RNA) where: Base-Base interactions energy: -115.015 where: short stacking energy: -55.847 Base-Backbone interact. energy: 0.019 local terms energy: -69.951465 where: bonds (distance) C4'-P energy: -9.546 bonds (distance) P-C4' energy: -15.846 flat angles C4'-P-C4' energy: -15.174 flat angles P-C4'-P energy: -10.476 tors. eta vs tors. theta energy: -18.910 Dist. restrs. and SS energy: 0.123 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 260 Temperature: 1.300000 Total energy: -165.563215 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -165.563215 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -165.657154 (E_RNA) where: Base-Base interactions energy: -102.684 where: short stacking energy: -44.968 Base-Backbone interact. energy: -0.816 local terms energy: -62.157514 where: bonds (distance) C4'-P energy: -14.859 bonds (distance) P-C4' energy: -16.347 flat angles C4'-P-C4' energy: -14.776 flat angles P-C4'-P energy: -8.850 tors. eta vs tors. theta energy: -7.324 Dist. restrs. and SS energy: 0.094 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 260 Temperature: 1.350000 Total energy: -153.259101 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -153.259101 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -153.480644 (E_RNA) where: Base-Base interactions energy: -102.641 where: short stacking energy: -45.059 Base-Backbone interact. energy: 0.330 local terms energy: -51.169219 where: bonds (distance) C4'-P energy: -16.476 bonds (distance) P-C4' energy: -11.275 flat angles C4'-P-C4' energy: -10.191 flat angles P-C4'-P energy: -5.831 tors. eta vs tors. theta energy: -7.396 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: 1, replica: 10 ===================================== Write number: 261 Temperature: 0.900000 Total energy: -232.351543 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -232.351543 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -232.607403 (E_RNA) where: Base-Base interactions energy: -155.700 where: short stacking energy: -66.127 Base-Backbone interact. energy: -0.071 local terms energy: -76.836030 where: bonds (distance) C4'-P energy: -15.804 bonds (distance) P-C4' energy: -16.731 flat angles C4'-P-C4' energy: -17.321 flat angles P-C4'-P energy: -10.331 tors. eta vs tors. theta energy: -16.650 Dist. restrs. and SS energy: 0.256 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 261 Temperature: 0.950000 Total energy: -243.545445 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -243.545445 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -243.979817 (E_RNA) where: Base-Base interactions energy: -163.087 where: short stacking energy: -80.821 Base-Backbone interact. energy: -1.248 local terms energy: -79.643937 where: bonds (distance) C4'-P energy: -13.700 bonds (distance) P-C4' energy: -14.074 flat angles C4'-P-C4' energy: -17.028 flat angles P-C4'-P energy: -11.325 tors. eta vs tors. theta energy: -23.516 Dist. restrs. and SS energy: 0.434 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 261 Temperature: 1.000000 Total energy: -238.018904 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -238.018904 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -238.348807 (E_RNA) where: Base-Base interactions energy: -161.395 where: short stacking energy: -71.499 Base-Backbone interact. energy: -2.814 local terms energy: -74.140131 where: bonds (distance) C4'-P energy: -10.135 bonds (distance) P-C4' energy: -14.345 flat angles C4'-P-C4' energy: -15.286 flat angles P-C4'-P energy: -11.746 tors. eta vs tors. theta energy: -22.628 Dist. restrs. and SS energy: 0.330 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 261 Temperature: 1.050000 Total energy: -234.616228 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -234.616228 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -234.989766 (E_RNA) where: Base-Base interactions energy: -151.114 where: short stacking energy: -74.574 Base-Backbone interact. energy: -0.923 local terms energy: -82.952025 where: bonds (distance) C4'-P energy: -16.055 bonds (distance) P-C4' energy: -18.545 flat angles C4'-P-C4' energy: -15.254 flat angles P-C4'-P energy: -9.280 tors. eta vs tors. theta energy: -23.818 Dist. restrs. and SS energy: 0.374 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 261 Temperature: 1.100000 Total energy: -232.554150 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -232.554150 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -233.012800 (E_RNA) where: Base-Base interactions energy: -157.230 where: short stacking energy: -71.366 Base-Backbone interact. energy: -0.101 local terms energy: -75.682278 where: bonds (distance) C4'-P energy: -18.220 bonds (distance) P-C4' energy: -12.177 flat angles C4'-P-C4' energy: -16.210 flat angles P-C4'-P energy: -10.129 tors. eta vs tors. theta energy: -18.946 Dist. restrs. and SS energy: 0.459 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 261 Temperature: 1.150000 Total energy: -202.464235 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -202.464235 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -202.579078 (E_RNA) where: Base-Base interactions energy: -133.870 where: short stacking energy: -61.831 Base-Backbone interact. energy: -0.293 local terms energy: -68.416330 where: bonds (distance) C4'-P energy: -14.707 bonds (distance) P-C4' energy: -17.674 flat angles C4'-P-C4' energy: -11.777 flat angles P-C4'-P energy: -7.070 tors. eta vs tors. theta energy: -17.189 Dist. restrs. and SS energy: 0.115 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 261 Temperature: 1.200000 Total energy: -212.621585 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -212.621585 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -213.142514 (E_RNA) where: Base-Base interactions energy: -145.129 where: short stacking energy: -61.032 Base-Backbone interact. energy: -1.300 local terms energy: -66.713138 where: bonds (distance) C4'-P energy: -14.275 bonds (distance) P-C4' energy: -10.482 flat angles C4'-P-C4' energy: -14.388 flat angles P-C4'-P energy: -9.523 tors. eta vs tors. theta energy: -18.045 Dist. restrs. and SS energy: 0.521 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 261 Temperature: 1.250000 Total energy: -190.189310 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -190.189310 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -190.421563 (E_RNA) where: Base-Base interactions energy: -119.033 where: short stacking energy: -57.343 Base-Backbone interact. energy: -0.167 local terms energy: -71.222290 where: bonds (distance) C4'-P energy: -12.934 bonds (distance) P-C4' energy: -15.423 flat angles C4'-P-C4' energy: -16.050 flat angles P-C4'-P energy: -9.841 tors. eta vs tors. theta energy: -16.975 Dist. restrs. and SS energy: 0.232 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 261 Temperature: 1.300000 Total energy: -160.312270 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -160.312270 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -160.497092 (E_RNA) where: Base-Base interactions energy: -100.021 where: short stacking energy: -48.700 Base-Backbone interact. energy: -0.220 local terms energy: -60.256165 where: bonds (distance) C4'-P energy: -12.889 bonds (distance) P-C4' energy: -13.848 flat angles C4'-P-C4' energy: -13.167 flat angles P-C4'-P energy: -9.351 tors. eta vs tors. theta energy: -11.002 Dist. restrs. and SS energy: 0.185 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 261 Temperature: 1.350000 Total energy: -162.054396 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -162.054396 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -162.054396 (E_RNA) where: Base-Base interactions energy: -104.739 where: short stacking energy: -42.615 Base-Backbone interact. energy: -0.719 local terms energy: -56.596317 where: bonds (distance) C4'-P energy: -11.215 bonds (distance) P-C4' energy: -8.401 flat angles C4'-P-C4' energy: -16.252 flat angles P-C4'-P energy: -6.996 tors. eta vs tors. theta energy: -13.733 Dist. restrs. and SS energy: 0.000 (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: 262 Temperature: 0.900000 Total energy: -246.252003 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -246.252003 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -246.602300 (E_RNA) where: Base-Base interactions energy: -163.188 where: short stacking energy: -67.398 Base-Backbone interact. energy: -1.703 local terms energy: -81.711215 where: bonds (distance) C4'-P energy: -18.701 bonds (distance) P-C4' energy: -15.426 flat angles C4'-P-C4' energy: -17.100 flat angles P-C4'-P energy: -11.215 tors. eta vs tors. theta energy: -19.269 Dist. restrs. and SS energy: 0.350 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 262 Temperature: 0.950000 Total energy: -223.819184 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -223.819184 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -224.124853 (E_RNA) where: Base-Base interactions energy: -142.575 where: short stacking energy: -61.599 Base-Backbone interact. energy: -0.327 local terms energy: -81.223450 where: bonds (distance) C4'-P energy: -15.997 bonds (distance) P-C4' energy: -15.970 flat angles C4'-P-C4' energy: -18.887 flat angles P-C4'-P energy: -11.228 tors. eta vs tors. theta energy: -19.142 Dist. restrs. and SS energy: 0.306 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 262 Temperature: 1.000000 Total energy: -242.925146 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -242.925146 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -243.070930 (E_RNA) where: Base-Base interactions energy: -166.731 where: short stacking energy: -71.185 Base-Backbone interact. energy: -0.677 local terms energy: -75.662259 where: bonds (distance) C4'-P energy: -15.389 bonds (distance) P-C4' energy: -13.569 flat angles C4'-P-C4' energy: -12.863 flat angles P-C4'-P energy: -9.746 tors. eta vs tors. theta energy: -24.096 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: 4, replica: 3 ===================================== Write number: 262 Temperature: 1.050000 Total energy: -228.505067 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -228.505067 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -228.916307 (E_RNA) where: Base-Base interactions energy: -150.471 where: short stacking energy: -68.557 Base-Backbone interact. energy: -0.004 local terms energy: -78.441943 where: bonds (distance) C4'-P energy: -15.127 bonds (distance) P-C4' energy: -13.919 flat angles C4'-P-C4' energy: -15.989 flat angles P-C4'-P energy: -12.690 tors. eta vs tors. theta energy: -20.717 Dist. restrs. and SS energy: 0.411 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 262 Temperature: 1.100000 Total energy: -200.887525 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -200.887525 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -201.157177 (E_RNA) where: Base-Base interactions energy: -123.442 where: short stacking energy: -56.043 Base-Backbone interact. energy: -0.774 local terms energy: -76.940618 where: bonds (distance) C4'-P energy: -16.680 bonds (distance) P-C4' energy: -14.646 flat angles C4'-P-C4' energy: -17.605 flat angles P-C4'-P energy: -13.120 tors. eta vs tors. theta energy: -14.890 Dist. restrs. and SS energy: 0.270 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 262 Temperature: 1.150000 Total energy: -204.628596 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -204.628596 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -205.252442 (E_RNA) where: Base-Base interactions energy: -133.023 where: short stacking energy: -57.304 Base-Backbone interact. energy: -0.492 local terms energy: -71.737775 where: bonds (distance) C4'-P energy: -9.610 bonds (distance) P-C4' energy: -16.791 flat angles C4'-P-C4' energy: -14.474 flat angles P-C4'-P energy: -13.219 tors. eta vs tors. theta energy: -17.645 Dist. restrs. and SS energy: 0.624 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 262 Temperature: 1.200000 Total energy: -191.804011 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -191.804011 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -191.804011 (E_RNA) where: Base-Base interactions energy: -123.403 where: short stacking energy: -49.031 Base-Backbone interact. energy: -0.284 local terms energy: -68.117786 where: bonds (distance) C4'-P energy: -12.972 bonds (distance) P-C4' energy: -14.874 flat angles C4'-P-C4' energy: -16.770 flat angles P-C4'-P energy: -10.071 tors. eta vs tors. theta energy: -13.431 Dist. restrs. and SS energy: -0.000 (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: 262 Temperature: 1.250000 Total energy: -200.632519 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -200.632519 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -200.836365 (E_RNA) where: Base-Base interactions energy: -132.902 where: short stacking energy: -63.482 Base-Backbone interact. energy: -1.815 local terms energy: -66.120043 where: bonds (distance) C4'-P energy: -11.589 bonds (distance) P-C4' energy: -16.030 flat angles C4'-P-C4' energy: -10.946 flat angles P-C4'-P energy: -7.583 tors. eta vs tors. theta energy: -19.973 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: 9, replica: 9 ===================================== Write number: 262 Temperature: 1.300000 Total energy: -163.679398 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -163.679398 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -164.110601 (E_RNA) where: Base-Base interactions energy: -104.120 where: short stacking energy: -57.784 Base-Backbone interact. energy: -0.017 local terms energy: -59.973285 where: bonds (distance) C4'-P energy: -8.904 bonds (distance) P-C4' energy: -14.924 flat angles C4'-P-C4' energy: -10.431 flat angles P-C4'-P energy: -11.588 tors. eta vs tors. theta energy: -14.127 Dist. restrs. and SS energy: 0.431 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 262 Temperature: 1.350000 Total energy: -160.046281 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -160.046281 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -160.297261 (E_RNA) where: Base-Base interactions energy: -102.477 where: short stacking energy: -49.865 Base-Backbone interact. energy: -0.022 local terms energy: -57.797463 where: bonds (distance) C4'-P energy: -8.712 bonds (distance) P-C4' energy: -13.513 flat angles C4'-P-C4' energy: -16.084 flat angles P-C4'-P energy: -5.402 tors. eta vs tors. theta energy: -14.086 Dist. restrs. and SS energy: 0.251 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 263 Temperature: 0.900000 Total energy: -241.230970 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -241.230970 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -241.859215 (E_RNA) where: Base-Base interactions energy: -160.638 where: short stacking energy: -72.283 Base-Backbone interact. energy: -1.210 local terms energy: -80.010971 where: bonds (distance) C4'-P energy: -12.424 bonds (distance) P-C4' energy: -17.965 flat angles C4'-P-C4' energy: -15.361 flat angles P-C4'-P energy: -11.671 tors. eta vs tors. theta energy: -22.590 Dist. restrs. and SS energy: 0.628 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 263 Temperature: 0.950000 Total energy: -245.596810 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -245.596810 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -245.682154 (E_RNA) where: Base-Base interactions energy: -166.659 where: short stacking energy: -74.123 Base-Backbone interact. energy: -0.020 local terms energy: -79.003712 where: bonds (distance) C4'-P energy: -12.048 bonds (distance) P-C4' energy: -14.304 flat angles C4'-P-C4' energy: -16.456 flat angles P-C4'-P energy: -12.201 tors. eta vs tors. theta energy: -23.995 Dist. restrs. and SS energy: 0.085 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 263 Temperature: 1.000000 Total energy: -221.677525 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -221.677525 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -221.904295 (E_RNA) where: Base-Base interactions energy: -143.446 where: short stacking energy: -65.400 Base-Backbone interact. energy: -0.262 local terms energy: -78.196980 where: bonds (distance) C4'-P energy: -15.204 bonds (distance) P-C4' energy: -15.681 flat angles C4'-P-C4' energy: -14.319 flat angles P-C4'-P energy: -11.536 tors. eta vs tors. theta energy: -21.457 Dist. restrs. and SS energy: 0.227 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 263 Temperature: 1.050000 Total energy: -199.780091 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -199.780091 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -199.780241 (E_RNA) where: Base-Base interactions energy: -128.841 where: short stacking energy: -53.790 Base-Backbone interact. energy: -1.089 local terms energy: -69.850283 where: bonds (distance) C4'-P energy: -14.838 bonds (distance) P-C4' energy: -14.129 flat angles C4'-P-C4' energy: -14.615 flat angles P-C4'-P energy: -12.740 tors. eta vs tors. theta energy: -13.528 Dist. restrs. and SS energy: 0.000 (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: 263 Temperature: 1.100000 Total energy: -206.949586 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -206.949586 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -207.029175 (E_RNA) where: Base-Base interactions energy: -130.316 where: short stacking energy: -68.318 Base-Backbone interact. energy: -0.021 local terms energy: -76.691867 where: bonds (distance) C4'-P energy: -12.961 bonds (distance) P-C4' energy: -15.021 flat angles C4'-P-C4' energy: -16.222 flat angles P-C4'-P energy: -11.319 tors. eta vs tors. theta energy: -21.169 Dist. restrs. and SS energy: 0.080 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 263 Temperature: 1.150000 Total energy: -196.602911 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -196.602911 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -196.736103 (E_RNA) where: Base-Base interactions energy: -129.978 where: short stacking energy: -58.545 Base-Backbone interact. energy: -0.160 local terms energy: -66.598573 where: bonds (distance) C4'-P energy: -14.596 bonds (distance) P-C4' energy: -14.866 flat angles C4'-P-C4' energy: -14.999 flat angles P-C4'-P energy: -10.288 tors. eta vs tors. theta energy: -11.850 Dist. restrs. and SS energy: 0.133 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 263 Temperature: 1.200000 Total energy: -175.854984 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -175.854984 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -175.926218 (E_RNA) where: Base-Base interactions energy: -109.485 where: short stacking energy: -57.361 Base-Backbone interact. energy: -0.382 local terms energy: -66.059339 where: bonds (distance) C4'-P energy: -11.949 bonds (distance) P-C4' energy: -15.864 flat angles C4'-P-C4' energy: -15.741 flat angles P-C4'-P energy: -9.022 tors. eta vs tors. theta energy: -13.483 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: 8, replica: 8 ===================================== Write number: 263 Temperature: 1.250000 Total energy: -198.360242 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -198.360242 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -198.616639 (E_RNA) where: Base-Base interactions energy: -131.939 where: short stacking energy: -66.845 Base-Backbone interact. energy: -0.992 local terms energy: -65.685841 where: bonds (distance) C4'-P energy: -14.897 bonds (distance) P-C4' energy: -6.951 flat angles C4'-P-C4' energy: -12.323 flat angles P-C4'-P energy: -8.977 tors. eta vs tors. theta energy: -22.539 Dist. restrs. and SS energy: 0.256 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 263 Temperature: 1.300000 Total energy: -160.900702 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -160.900702 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -160.946534 (E_RNA) where: Base-Base interactions energy: -110.290 where: short stacking energy: -42.278 Base-Backbone interact. energy: 0.654 local terms energy: -51.310114 where: bonds (distance) C4'-P energy: -12.355 bonds (distance) P-C4' energy: -13.348 flat angles C4'-P-C4' energy: -12.584 flat angles P-C4'-P energy: -5.811 tors. eta vs tors. theta energy: -7.212 Dist. restrs. and SS energy: 0.046 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 263 Temperature: 1.350000 Total energy: -153.500570 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -153.500570 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -153.927018 (E_RNA) where: Base-Base interactions energy: -100.322 where: short stacking energy: -56.853 Base-Backbone interact. energy: 0.153 local terms energy: -53.758093 where: bonds (distance) C4'-P energy: -12.106 bonds (distance) P-C4' energy: -9.108 flat angles C4'-P-C4' energy: -16.514 flat angles P-C4'-P energy: -6.647 tors. eta vs tors. theta energy: -9.382 Dist. restrs. and SS energy: 0.426 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 264 Temperature: 0.900000 Total energy: -245.511010 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -245.511010 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -245.738054 (E_RNA) where: Base-Base interactions energy: -162.163 where: short stacking energy: -76.765 Base-Backbone interact. energy: -0.126 local terms energy: -83.449428 where: bonds (distance) C4'-P energy: -18.158 bonds (distance) P-C4' energy: -13.884 flat angles C4'-P-C4' energy: -16.949 flat angles P-C4'-P energy: -13.245 tors. eta vs tors. theta energy: -21.214 Dist. restrs. and SS energy: 0.227 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 264 Temperature: 0.950000 Total energy: -236.810493 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -236.810493 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -236.856030 (E_RNA) where: Base-Base interactions energy: -156.530 where: short stacking energy: -68.372 Base-Backbone interact. energy: -0.000 local terms energy: -80.325488 where: bonds (distance) C4'-P energy: -15.671 bonds (distance) P-C4' energy: -17.788 flat angles C4'-P-C4' energy: -14.274 flat angles P-C4'-P energy: -8.636 tors. eta vs tors. theta energy: -23.957 Dist. restrs. and SS energy: 0.046 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 264 Temperature: 1.000000 Total energy: -213.035472 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -213.035472 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -213.035472 (E_RNA) where: Base-Base interactions energy: -144.488 where: short stacking energy: -67.383 Base-Backbone interact. energy: -0.242 local terms energy: -68.305673 where: bonds (distance) C4'-P energy: -12.325 bonds (distance) P-C4' energy: -12.041 flat angles C4'-P-C4' energy: -18.133 flat angles P-C4'-P energy: -8.919 tors. eta vs tors. theta energy: -16.888 Dist. restrs. and SS energy: 0.000 (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: 264 Temperature: 1.050000 Total energy: -218.421178 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -218.421178 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -218.569162 (E_RNA) where: Base-Base interactions energy: -152.462 where: short stacking energy: -69.079 Base-Backbone interact. energy: -0.120 local terms energy: -65.986710 where: bonds (distance) C4'-P energy: -13.621 bonds (distance) P-C4' energy: -13.432 flat angles C4'-P-C4' energy: -11.386 flat angles P-C4'-P energy: -7.410 tors. eta vs tors. theta energy: -20.138 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: 4 ===================================== Write number: 264 Temperature: 1.100000 Total energy: -201.128156 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -201.128156 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -201.159717 (E_RNA) where: Base-Base interactions energy: -122.803 where: short stacking energy: -55.616 Base-Backbone interact. energy: -1.260 local terms energy: -77.096697 where: bonds (distance) C4'-P energy: -17.578 bonds (distance) P-C4' energy: -17.889 flat angles C4'-P-C4' energy: -15.459 flat angles P-C4'-P energy: -11.560 tors. eta vs tors. theta energy: -14.611 Dist. restrs. and SS energy: 0.032 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 264 Temperature: 1.150000 Total energy: -207.173292 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -207.173292 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -207.716704 (E_RNA) where: Base-Base interactions energy: -128.589 where: short stacking energy: -64.733 Base-Backbone interact. energy: -1.286 local terms energy: -77.841917 where: bonds (distance) C4'-P energy: -17.641 bonds (distance) P-C4' energy: -12.425 flat angles C4'-P-C4' energy: -15.421 flat angles P-C4'-P energy: -13.341 tors. eta vs tors. theta energy: -19.014 Dist. restrs. and SS energy: 0.543 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 264 Temperature: 1.200000 Total energy: -169.221012 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -169.221012 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -169.418821 (E_RNA) where: Base-Base interactions energy: -105.508 where: short stacking energy: -54.104 Base-Backbone interact. energy: -0.004 local terms energy: -63.907679 where: bonds (distance) C4'-P energy: -15.537 bonds (distance) P-C4' energy: -14.007 flat angles C4'-P-C4' energy: -14.229 flat angles P-C4'-P energy: -7.261 tors. eta vs tors. theta energy: -12.873 Dist. restrs. and SS energy: 0.198 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 264 Temperature: 1.250000 Total energy: -181.264380 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -181.264380 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -181.265483 (E_RNA) where: Base-Base interactions energy: -113.156 where: short stacking energy: -48.184 Base-Backbone interact. energy: -0.123 local terms energy: -67.986212 where: bonds (distance) C4'-P energy: -12.905 bonds (distance) P-C4' energy: -13.119 flat angles C4'-P-C4' energy: -16.215 flat angles P-C4'-P energy: -10.079 tors. eta vs tors. theta energy: -15.668 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: 264 Temperature: 1.300000 Total energy: -160.561043 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -160.561043 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -160.588846 (E_RNA) where: Base-Base interactions energy: -99.919 where: short stacking energy: -44.490 Base-Backbone interact. energy: -0.457 local terms energy: -60.213587 where: bonds (distance) C4'-P energy: -13.638 bonds (distance) P-C4' energy: -17.650 flat angles C4'-P-C4' energy: -10.764 flat angles P-C4'-P energy: -8.677 tors. eta vs tors. theta energy: -9.485 Dist. restrs. and SS energy: 0.028 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 264 Temperature: 1.350000 Total energy: -157.369813 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -157.369813 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -157.447705 (E_RNA) where: Base-Base interactions energy: -98.675 where: short stacking energy: -52.569 Base-Backbone interact. energy: -0.144 local terms energy: -58.628970 where: bonds (distance) C4'-P energy: -11.058 bonds (distance) P-C4' energy: -18.422 flat angles C4'-P-C4' energy: -12.881 flat angles P-C4'-P energy: -5.328 tors. eta vs tors. theta energy: -10.940 Dist. restrs. and SS energy: 0.078 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 265 Temperature: 0.900000 Total energy: -241.142488 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -241.142488 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -241.275423 (E_RNA) where: Base-Base interactions energy: -160.418 where: short stacking energy: -76.045 Base-Backbone interact. energy: -0.882 local terms energy: -79.976010 where: bonds (distance) C4'-P energy: -16.843 bonds (distance) P-C4' energy: -15.253 flat angles C4'-P-C4' energy: -16.923 flat angles P-C4'-P energy: -10.505 tors. eta vs tors. theta energy: -20.452 Dist. restrs. and SS energy: 0.133 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 265 Temperature: 0.950000 Total energy: -239.542014 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -239.542014 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -239.914165 (E_RNA) where: Base-Base interactions energy: -161.190 where: short stacking energy: -70.508 Base-Backbone interact. energy: -0.547 local terms energy: -78.177236 where: bonds (distance) C4'-P energy: -12.473 bonds (distance) P-C4' energy: -14.054 flat angles C4'-P-C4' energy: -17.053 flat angles P-C4'-P energy: -13.407 tors. eta vs tors. theta energy: -21.191 Dist. restrs. and SS energy: 0.372 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 265 Temperature: 1.000000 Total energy: -230.108313 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -230.108313 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -230.583285 (E_RNA) where: Base-Base interactions energy: -154.450 where: short stacking energy: -66.810 Base-Backbone interact. energy: -0.338 local terms energy: -75.795109 where: bonds (distance) C4'-P energy: -15.587 bonds (distance) P-C4' energy: -13.099 flat angles C4'-P-C4' energy: -16.171 flat angles P-C4'-P energy: -11.447 tors. eta vs tors. theta energy: -19.492 Dist. restrs. and SS energy: 0.475 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 265 Temperature: 1.050000 Total energy: -184.072105 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -184.072105 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -184.113545 (E_RNA) where: Base-Base interactions energy: -112.570 where: short stacking energy: -51.846 Base-Backbone interact. energy: -0.202 local terms energy: -71.340806 where: bonds (distance) C4'-P energy: -13.787 bonds (distance) P-C4' energy: -13.421 flat angles C4'-P-C4' energy: -16.778 flat angles P-C4'-P energy: -9.300 tors. eta vs tors. theta energy: -18.055 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: 10 ===================================== Write number: 265 Temperature: 1.100000 Total energy: -221.503915 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -221.503915 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -221.978522 (E_RNA) where: Base-Base interactions energy: -144.166 where: short stacking energy: -59.939 Base-Backbone interact. energy: -0.046 local terms energy: -77.766560 where: bonds (distance) C4'-P energy: -15.757 bonds (distance) P-C4' energy: -14.448 flat angles C4'-P-C4' energy: -16.795 flat angles P-C4'-P energy: -11.390 tors. eta vs tors. theta energy: -19.377 Dist. restrs. and SS energy: 0.475 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 265 Temperature: 1.150000 Total energy: -213.960357 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -213.960357 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -214.521353 (E_RNA) where: Base-Base interactions energy: -146.269 where: short stacking energy: -62.651 Base-Backbone interact. energy: -0.093 local terms energy: -68.159263 where: bonds (distance) C4'-P energy: -9.721 bonds (distance) P-C4' energy: -12.604 flat angles C4'-P-C4' energy: -16.582 flat angles P-C4'-P energy: -10.366 tors. eta vs tors. theta energy: -18.887 Dist. restrs. and SS energy: 0.561 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 265 Temperature: 1.200000 Total energy: -171.737533 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -171.737533 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -171.757482 (E_RNA) where: Base-Base interactions energy: -114.216 where: short stacking energy: -51.812 Base-Backbone interact. energy: -0.126 local terms energy: -57.414955 where: bonds (distance) C4'-P energy: -11.233 bonds (distance) P-C4' energy: -13.445 flat angles C4'-P-C4' energy: -13.644 flat angles P-C4'-P energy: -5.398 tors. eta vs tors. theta energy: -13.695 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: 8, replica: 2 ===================================== Write number: 265 Temperature: 1.250000 Total energy: -165.668872 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -165.668872 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -165.890977 (E_RNA) where: Base-Base interactions energy: -111.379 where: short stacking energy: -52.461 Base-Backbone interact. energy: -0.068 local terms energy: -54.443897 where: bonds (distance) C4'-P energy: -9.916 bonds (distance) P-C4' energy: -14.818 flat angles C4'-P-C4' energy: -13.104 flat angles P-C4'-P energy: -8.256 tors. eta vs tors. theta energy: -8.350 Dist. restrs. and SS energy: 0.222 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 265 Temperature: 1.300000 Total energy: -179.040416 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -179.040416 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -179.040416 (E_RNA) where: Base-Base interactions energy: -120.105 where: short stacking energy: -56.165 Base-Backbone interact. energy: -0.174 local terms energy: -58.760856 where: bonds (distance) C4'-P energy: -6.027 bonds (distance) P-C4' energy: -12.956 flat angles C4'-P-C4' energy: -16.814 flat angles P-C4'-P energy: -8.990 tors. eta vs tors. theta energy: -13.973 Dist. restrs. and SS energy: 0.000 (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: 265 Temperature: 1.350000 Total energy: -165.561413 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -165.561413 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -165.656558 (E_RNA) where: Base-Base interactions energy: -107.428 where: short stacking energy: -43.644 Base-Backbone interact. energy: -0.085 local terms energy: -58.143284 where: bonds (distance) C4'-P energy: -9.366 bonds (distance) P-C4' energy: -15.751 flat angles C4'-P-C4' energy: -15.132 flat angles P-C4'-P energy: -7.516 tors. eta vs tors. theta energy: -10.379 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: 7 ===================================== Write number: 266 Temperature: 0.900000 Total energy: -245.126273 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -245.126273 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -245.516970 (E_RNA) where: Base-Base interactions energy: -161.634 where: short stacking energy: -73.227 Base-Backbone interact. energy: 0.439 local terms energy: -84.321177 where: bonds (distance) C4'-P energy: -19.011 bonds (distance) P-C4' energy: -16.101 flat angles C4'-P-C4' energy: -16.267 flat angles P-C4'-P energy: -12.071 tors. eta vs tors. theta energy: -20.871 Dist. restrs. and SS energy: 0.391 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 266 Temperature: 0.950000 Total energy: -241.362972 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -241.362972 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -241.600259 (E_RNA) where: Base-Base interactions energy: -165.253 where: short stacking energy: -73.898 Base-Backbone interact. energy: -0.537 local terms energy: -75.810636 where: bonds (distance) C4'-P energy: -13.017 bonds (distance) P-C4' energy: -10.853 flat angles C4'-P-C4' energy: -17.824 flat angles P-C4'-P energy: -11.842 tors. eta vs tors. theta energy: -22.275 Dist. restrs. and SS energy: 0.237 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 266 Temperature: 1.000000 Total energy: -228.588722 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -228.588722 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -228.743056 (E_RNA) where: Base-Base interactions energy: -150.269 where: short stacking energy: -66.945 Base-Backbone interact. energy: -0.948 local terms energy: -77.525303 where: bonds (distance) C4'-P energy: -15.191 bonds (distance) P-C4' energy: -16.407 flat angles C4'-P-C4' energy: -15.293 flat angles P-C4'-P energy: -8.796 tors. eta vs tors. theta energy: -21.839 Dist. restrs. and SS energy: 0.154 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 266 Temperature: 1.050000 Total energy: -194.794340 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -194.794340 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -194.817425 (E_RNA) where: Base-Base interactions energy: -120.160 where: short stacking energy: -61.004 Base-Backbone interact. energy: 0.263 local terms energy: -74.920011 where: bonds (distance) C4'-P energy: -16.830 bonds (distance) P-C4' energy: -14.620 flat angles C4'-P-C4' energy: -13.051 flat angles P-C4'-P energy: -12.814 tors. eta vs tors. theta energy: -17.605 Dist. restrs. and SS energy: 0.023 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 266 Temperature: 1.100000 Total energy: -213.851242 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -213.851242 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -216.109821 (E_RNA) where: Base-Base interactions energy: -140.903 where: short stacking energy: -66.051 Base-Backbone interact. energy: 0.577 local terms energy: -75.783631 where: bonds (distance) C4'-P energy: -17.644 bonds (distance) P-C4' energy: -15.896 flat angles C4'-P-C4' energy: -15.825 flat angles P-C4'-P energy: -9.925 tors. eta vs tors. theta energy: -16.494 Dist. restrs. and SS energy: 2.259 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 266 Temperature: 1.150000 Total energy: -216.901477 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -216.901477 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -217.051274 (E_RNA) where: Base-Base interactions energy: -140.985 where: short stacking energy: -61.561 Base-Backbone interact. energy: -0.685 local terms energy: -75.381154 where: bonds (distance) C4'-P energy: -15.314 bonds (distance) P-C4' energy: -9.718 flat angles C4'-P-C4' energy: -19.065 flat angles P-C4'-P energy: -12.258 tors. eta vs tors. theta energy: -19.026 Dist. restrs. and SS energy: 0.150 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 266 Temperature: 1.200000 Total energy: -195.446281 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -195.446281 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -196.165280 (E_RNA) where: Base-Base interactions energy: -123.466 where: short stacking energy: -54.962 Base-Backbone interact. energy: -0.355 local terms energy: -72.344419 where: bonds (distance) C4'-P energy: -13.282 bonds (distance) P-C4' energy: -15.990 flat angles C4'-P-C4' energy: -15.227 flat angles P-C4'-P energy: -13.308 tors. eta vs tors. theta energy: -14.537 Dist. restrs. and SS energy: 0.719 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 266 Temperature: 1.250000 Total energy: -183.992225 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -183.992225 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -184.062814 (E_RNA) where: Base-Base interactions energy: -121.665 where: short stacking energy: -52.901 Base-Backbone interact. energy: -0.358 local terms energy: -62.039591 where: bonds (distance) C4'-P energy: -8.210 bonds (distance) P-C4' energy: -11.455 flat angles C4'-P-C4' energy: -14.796 flat angles P-C4'-P energy: -8.935 tors. eta vs tors. theta energy: -18.642 Dist. restrs. and SS energy: 0.071 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 266 Temperature: 1.300000 Total energy: -187.117876 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -187.117876 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -187.157060 (E_RNA) where: Base-Base interactions energy: -125.293 where: short stacking energy: -62.830 Base-Backbone interact. energy: -0.111 local terms energy: -61.752987 where: bonds (distance) C4'-P energy: -13.720 bonds (distance) P-C4' energy: -15.825 flat angles C4'-P-C4' energy: -10.599 flat angles P-C4'-P energy: -7.010 tors. eta vs tors. theta energy: -14.599 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: 10, replica: 9 ===================================== Write number: 266 Temperature: 1.350000 Total energy: -161.703820 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -161.703820 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -161.791565 (E_RNA) where: Base-Base interactions energy: -95.645 where: short stacking energy: -49.263 Base-Backbone interact. energy: -0.353 local terms energy: -65.793050 where: bonds (distance) C4'-P energy: -18.866 bonds (distance) P-C4' energy: -17.539 flat angles C4'-P-C4' energy: -14.512 flat angles P-C4'-P energy: -3.902 tors. eta vs tors. theta energy: -10.973 Dist. restrs. and SS energy: 0.088 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 267 Temperature: 0.900000 Total energy: -240.409945 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -240.409945 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -240.823553 (E_RNA) where: Base-Base interactions energy: -159.557 where: short stacking energy: -73.608 Base-Backbone interact. energy: -0.001 local terms energy: -81.266228 where: bonds (distance) C4'-P energy: -12.139 bonds (distance) P-C4' energy: -15.758 flat angles C4'-P-C4' energy: -17.770 flat angles P-C4'-P energy: -12.186 tors. eta vs tors. theta energy: -23.413 Dist. restrs. and SS energy: 0.414 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 267 Temperature: 0.950000 Total energy: -225.185638 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -225.185638 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -225.282077 (E_RNA) where: Base-Base interactions energy: -146.424 where: short stacking energy: -68.463 Base-Backbone interact. energy: -0.116 local terms energy: -78.741791 where: bonds (distance) C4'-P energy: -16.080 bonds (distance) P-C4' energy: -14.210 flat angles C4'-P-C4' energy: -16.097 flat angles P-C4'-P energy: -12.407 tors. eta vs tors. theta energy: -19.948 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: 5 ===================================== Write number: 267 Temperature: 1.000000 Total energy: -232.235230 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -232.235230 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -232.529441 (E_RNA) where: Base-Base interactions energy: -158.284 where: short stacking energy: -73.757 Base-Backbone interact. energy: -0.258 local terms energy: -73.988038 where: bonds (distance) C4'-P energy: -12.445 bonds (distance) P-C4' energy: -19.076 flat angles C4'-P-C4' energy: -13.568 flat angles P-C4'-P energy: -7.471 tors. eta vs tors. theta energy: -21.428 Dist. restrs. and SS energy: 0.294 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 267 Temperature: 1.050000 Total energy: -231.026856 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -231.026856 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -231.129273 (E_RNA) where: Base-Base interactions energy: -155.187 where: short stacking energy: -66.375 Base-Backbone interact. energy: -0.006 local terms energy: -75.935872 where: bonds (distance) C4'-P energy: -14.664 bonds (distance) P-C4' energy: -14.638 flat angles C4'-P-C4' energy: -16.904 flat angles P-C4'-P energy: -9.232 tors. eta vs tors. theta energy: -20.498 Dist. restrs. and SS energy: 0.102 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 267 Temperature: 1.100000 Total energy: -171.626094 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -171.626094 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -171.747255 (E_RNA) where: Base-Base interactions energy: -103.704 where: short stacking energy: -45.087 Base-Backbone interact. energy: 0.274 local terms energy: -68.317718 where: bonds (distance) C4'-P energy: -14.879 bonds (distance) P-C4' energy: -16.670 flat angles C4'-P-C4' energy: -16.318 flat angles P-C4'-P energy: -12.593 tors. eta vs tors. theta energy: -7.857 Dist. restrs. and SS energy: 0.121 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 267 Temperature: 1.150000 Total energy: -209.262685 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -209.262685 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -209.412509 (E_RNA) where: Base-Base interactions energy: -146.920 where: short stacking energy: -66.981 Base-Backbone interact. energy: -1.401 local terms energy: -61.092352 where: bonds (distance) C4'-P energy: -12.167 bonds (distance) P-C4' energy: -11.005 flat angles C4'-P-C4' energy: -12.534 flat angles P-C4'-P energy: -5.633 tors. eta vs tors. theta energy: -19.753 Dist. restrs. and SS energy: 0.150 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 267 Temperature: 1.200000 Total energy: -198.981943 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -198.981943 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -199.057086 (E_RNA) where: Base-Base interactions energy: -133.276 where: short stacking energy: -63.330 Base-Backbone interact. energy: -0.109 local terms energy: -65.672245 where: bonds (distance) C4'-P energy: -11.547 bonds (distance) P-C4' energy: -13.393 flat angles C4'-P-C4' energy: -12.992 flat angles P-C4'-P energy: -9.314 tors. eta vs tors. theta energy: -18.426 Dist. restrs. and SS energy: 0.075 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 267 Temperature: 1.250000 Total energy: -184.443385 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -184.443385 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -184.444584 (E_RNA) where: Base-Base interactions energy: -120.328 where: short stacking energy: -53.998 Base-Backbone interact. energy: -0.442 local terms energy: -63.674916 where: bonds (distance) C4'-P energy: -13.060 bonds (distance) P-C4' energy: -11.079 flat angles C4'-P-C4' energy: -15.251 flat angles P-C4'-P energy: -10.499 tors. eta vs tors. theta energy: -13.785 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: 8 ===================================== Write number: 267 Temperature: 1.300000 Total energy: -174.511438 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -174.511438 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -174.556422 (E_RNA) where: Base-Base interactions energy: -117.732 where: short stacking energy: -52.569 Base-Backbone interact. energy: 4.369 local terms energy: -61.193225 where: bonds (distance) C4'-P energy: -14.143 bonds (distance) P-C4' energy: -13.039 flat angles C4'-P-C4' energy: -15.099 flat angles P-C4'-P energy: -9.439 tors. eta vs tors. theta energy: -9.474 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: 9 ===================================== Write number: 267 Temperature: 1.350000 Total energy: -158.335489 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -158.335489 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -158.462161 (E_RNA) where: Base-Base interactions energy: -98.214 where: short stacking energy: -47.858 Base-Backbone interact. energy: -0.065 local terms energy: -60.182388 where: bonds (distance) C4'-P energy: -10.827 bonds (distance) P-C4' energy: -13.320 flat angles C4'-P-C4' energy: -16.490 flat angles P-C4'-P energy: -4.911 tors. eta vs tors. theta energy: -14.634 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: 1, replica: 7 ===================================== Write number: 268 Temperature: 0.900000 Total energy: -241.239308 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -241.239308 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -241.298162 (E_RNA) where: Base-Base interactions energy: -156.030 where: short stacking energy: -73.527 Base-Backbone interact. energy: -0.170 local terms energy: -85.098474 where: bonds (distance) C4'-P energy: -17.032 bonds (distance) P-C4' energy: -17.122 flat angles C4'-P-C4' energy: -13.867 flat angles P-C4'-P energy: -14.527 tors. eta vs tors. theta energy: -22.550 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: 2, replica: 6 ===================================== Write number: 268 Temperature: 0.950000 Total energy: -228.557219 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -228.557219 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -228.652702 (E_RNA) where: Base-Base interactions energy: -150.410 where: short stacking energy: -75.911 Base-Backbone interact. energy: -0.238 local terms energy: -78.004710 where: bonds (distance) C4'-P energy: -12.255 bonds (distance) P-C4' energy: -11.494 flat angles C4'-P-C4' energy: -18.470 flat angles P-C4'-P energy: -10.936 tors. eta vs tors. theta energy: -24.850 Dist. restrs. and SS energy: 0.095 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 268 Temperature: 1.000000 Total energy: -226.417552 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -226.417552 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -226.432284 (E_RNA) where: Base-Base interactions energy: -160.063 where: short stacking energy: -65.998 Base-Backbone interact. energy: -0.988 local terms energy: -65.381377 where: bonds (distance) C4'-P energy: -13.870 bonds (distance) P-C4' energy: -12.895 flat angles C4'-P-C4' energy: -16.103 flat angles P-C4'-P energy: -1.857 tors. eta vs tors. theta energy: -20.657 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: 3 ===================================== Write number: 268 Temperature: 1.050000 Total energy: -213.696778 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -213.696778 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -213.738534 (E_RNA) where: Base-Base interactions energy: -132.973 where: short stacking energy: -70.716 Base-Backbone interact. energy: -0.014 local terms energy: -80.751376 where: bonds (distance) C4'-P energy: -12.321 bonds (distance) P-C4' energy: -17.287 flat angles C4'-P-C4' energy: -16.991 flat angles P-C4'-P energy: -14.888 tors. eta vs tors. theta energy: -19.265 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: 268 Temperature: 1.100000 Total energy: -206.085223 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -206.085223 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -206.267061 (E_RNA) where: Base-Base interactions energy: -138.048 where: short stacking energy: -55.971 Base-Backbone interact. energy: -0.930 local terms energy: -67.289230 where: bonds (distance) C4'-P energy: -11.661 bonds (distance) P-C4' energy: -13.299 flat angles C4'-P-C4' energy: -16.702 flat angles P-C4'-P energy: -10.934 tors. eta vs tors. theta energy: -14.693 Dist. restrs. and SS energy: 0.182 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 268 Temperature: 1.150000 Total energy: -199.665959 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -199.665959 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -199.969516 (E_RNA) where: Base-Base interactions energy: -131.794 where: short stacking energy: -58.188 Base-Backbone interact. energy: -0.248 local terms energy: -67.927093 where: bonds (distance) C4'-P energy: -15.256 bonds (distance) P-C4' energy: -10.531 flat angles C4'-P-C4' energy: -15.161 flat angles P-C4'-P energy: -11.791 tors. eta vs tors. theta energy: -15.188 Dist. restrs. and SS energy: 0.304 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 268 Temperature: 1.200000 Total energy: -197.030478 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -197.030478 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -197.030478 (E_RNA) where: Base-Base interactions energy: -123.685 where: short stacking energy: -56.658 Base-Backbone interact. energy: -0.630 local terms energy: -72.715657 where: bonds (distance) C4'-P energy: -12.902 bonds (distance) P-C4' energy: -15.459 flat angles C4'-P-C4' energy: -15.284 flat angles P-C4'-P energy: -9.119 tors. eta vs tors. theta energy: -19.953 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 268 Temperature: 1.250000 Total energy: -165.748116 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -165.748116 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -165.752612 (E_RNA) where: Base-Base interactions energy: -93.621 where: short stacking energy: -45.602 Base-Backbone interact. energy: -0.056 local terms energy: -72.075304 where: bonds (distance) C4'-P energy: -16.727 bonds (distance) P-C4' energy: -16.349 flat angles C4'-P-C4' energy: -15.458 flat angles P-C4'-P energy: -7.429 tors. eta vs tors. theta energy: -16.113 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: 9 ===================================== Write number: 268 Temperature: 1.300000 Total energy: -152.068078 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -152.068078 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -152.076531 (E_RNA) where: Base-Base interactions energy: -98.603 where: short stacking energy: -41.460 Base-Backbone interact. energy: -0.216 local terms energy: -53.257932 where: bonds (distance) C4'-P energy: -10.791 bonds (distance) P-C4' energy: -13.551 flat angles C4'-P-C4' energy: -18.606 flat angles P-C4'-P energy: -5.684 tors. eta vs tors. theta energy: -4.627 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: 10, replica: 8 ===================================== Write number: 268 Temperature: 1.350000 Total energy: -152.054587 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -152.054587 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -152.074468 (E_RNA) where: Base-Base interactions energy: -94.931 where: short stacking energy: -46.374 Base-Backbone interact. energy: -0.392 local terms energy: -56.752214 where: bonds (distance) C4'-P energy: -10.536 bonds (distance) P-C4' energy: -13.893 flat angles C4'-P-C4' energy: -14.997 flat angles P-C4'-P energy: -4.600 tors. eta vs tors. theta energy: -12.727 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: 1, replica: 7 ===================================== Write number: 269 Temperature: 0.900000 Total energy: -245.985349 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -245.985349 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -246.207529 (E_RNA) where: Base-Base interactions energy: -161.200 where: short stacking energy: -76.083 Base-Backbone interact. energy: 0.430 local terms energy: -85.437599 where: bonds (distance) C4'-P energy: -12.773 bonds (distance) P-C4' energy: -17.911 flat angles C4'-P-C4' energy: -15.583 flat angles P-C4'-P energy: -13.570 tors. eta vs tors. theta energy: -25.600 Dist. restrs. and SS energy: 0.222 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 269 Temperature: 0.950000 Total energy: -228.792256 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -228.792256 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -228.842584 (E_RNA) where: Base-Base interactions energy: -141.594 where: short stacking energy: -62.340 Base-Backbone interact. energy: -0.140 local terms energy: -87.109074 where: bonds (distance) C4'-P energy: -17.135 bonds (distance) P-C4' energy: -16.875 flat angles C4'-P-C4' energy: -18.152 flat angles P-C4'-P energy: -12.447 tors. eta vs tors. theta energy: -22.500 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: 5 ===================================== Write number: 269 Temperature: 1.000000 Total energy: -228.718516 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -228.718516 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -228.826215 (E_RNA) where: Base-Base interactions energy: -149.720 where: short stacking energy: -72.483 Base-Backbone interact. energy: -0.161 local terms energy: -78.944947 where: bonds (distance) C4'-P energy: -15.199 bonds (distance) P-C4' energy: -14.668 flat angles C4'-P-C4' energy: -16.136 flat angles P-C4'-P energy: -12.605 tors. eta vs tors. theta energy: -20.337 Dist. restrs. and SS energy: 0.108 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 269 Temperature: 1.050000 Total energy: -227.951499 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -227.951499 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -228.080693 (E_RNA) where: Base-Base interactions energy: -148.632 where: short stacking energy: -64.099 Base-Backbone interact. energy: -0.034 local terms energy: -79.414879 where: bonds (distance) C4'-P energy: -15.571 bonds (distance) P-C4' energy: -14.417 flat angles C4'-P-C4' energy: -16.361 flat angles P-C4'-P energy: -12.633 tors. eta vs tors. theta energy: -20.434 Dist. restrs. and SS energy: 0.129 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 269 Temperature: 1.100000 Total energy: -215.607688 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -215.607688 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -215.607688 (E_RNA) where: Base-Base interactions energy: -141.910 where: short stacking energy: -67.893 Base-Backbone interact. energy: -0.002 local terms energy: -73.696231 where: bonds (distance) C4'-P energy: -15.931 bonds (distance) P-C4' energy: -12.589 flat angles C4'-P-C4' energy: -13.047 flat angles P-C4'-P energy: -11.080 tors. eta vs tors. theta energy: -21.049 Dist. restrs. and SS energy: -0.000 (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: 269 Temperature: 1.150000 Total energy: -197.225357 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -197.225357 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -197.398310 (E_RNA) where: Base-Base interactions energy: -126.378 where: short stacking energy: -59.297 Base-Backbone interact. energy: -0.316 local terms energy: -70.704245 where: bonds (distance) C4'-P energy: -14.122 bonds (distance) P-C4' energy: -11.694 flat angles C4'-P-C4' energy: -19.082 flat angles P-C4'-P energy: -9.969 tors. eta vs tors. theta energy: -15.837 Dist. restrs. and SS energy: 0.173 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 269 Temperature: 1.200000 Total energy: -191.555690 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -191.555690 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -191.748893 (E_RNA) where: Base-Base interactions energy: -119.513 where: short stacking energy: -59.688 Base-Backbone interact. energy: -0.242 local terms energy: -71.994477 where: bonds (distance) C4'-P energy: -14.983 bonds (distance) P-C4' energy: -18.418 flat angles C4'-P-C4' energy: -14.470 flat angles P-C4'-P energy: -9.696 tors. eta vs tors. theta energy: -14.428 Dist. restrs. and SS energy: 0.193 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 269 Temperature: 1.250000 Total energy: -170.307950 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -170.307950 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -170.312156 (E_RNA) where: Base-Base interactions energy: -115.037 where: short stacking energy: -45.337 Base-Backbone interact. energy: -0.184 local terms energy: -55.090943 where: bonds (distance) C4'-P energy: -13.023 bonds (distance) P-C4' energy: -17.889 flat angles C4'-P-C4' energy: -7.757 flat angles P-C4'-P energy: -9.740 tors. eta vs tors. theta energy: -6.682 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: 269 Temperature: 1.300000 Total energy: -177.806755 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -177.806755 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -177.854128 (E_RNA) where: Base-Base interactions energy: -115.754 where: short stacking energy: -51.369 Base-Backbone interact. energy: -0.007 local terms energy: -62.092624 where: bonds (distance) C4'-P energy: -10.114 bonds (distance) P-C4' energy: -14.892 flat angles C4'-P-C4' energy: -14.215 flat angles P-C4'-P energy: -8.177 tors. eta vs tors. theta energy: -14.694 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: 10, replica: 8 ===================================== Write number: 269 Temperature: 1.350000 Total energy: -174.817907 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -174.817907 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -175.486257 (E_RNA) where: Base-Base interactions energy: -115.237 where: short stacking energy: -48.603 Base-Backbone interact. energy: -0.296 local terms energy: -59.953755 where: bonds (distance) C4'-P energy: -12.707 bonds (distance) P-C4' energy: -16.672 flat angles C4'-P-C4' energy: -13.559 flat angles P-C4'-P energy: -0.790 tors. eta vs tors. theta energy: -16.227 Dist. restrs. and SS energy: 0.668 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 270 Temperature: 0.900000 Total energy: -248.722202 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -248.722202 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -248.971606 (E_RNA) where: Base-Base interactions energy: -163.217 where: short stacking energy: -74.293 Base-Backbone interact. energy: -0.100 local terms energy: -85.654526 where: bonds (distance) C4'-P energy: -14.922 bonds (distance) P-C4' energy: -18.453 flat angles C4'-P-C4' energy: -17.145 flat angles P-C4'-P energy: -11.772 tors. eta vs tors. theta energy: -23.362 Dist. restrs. and SS energy: 0.249 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 270 Temperature: 0.950000 Total energy: -219.230885 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -219.230885 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -219.230885 (E_RNA) where: Base-Base interactions energy: -141.674 where: short stacking energy: -75.412 Base-Backbone interact. energy: -0.111 local terms energy: -77.446107 where: bonds (distance) C4'-P energy: -10.595 bonds (distance) P-C4' energy: -16.327 flat angles C4'-P-C4' energy: -17.139 flat angles P-C4'-P energy: -12.292 tors. eta vs tors. theta energy: -21.091 Dist. restrs. and SS energy: 0.000 (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: 270 Temperature: 1.000000 Total energy: -236.041896 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -236.041896 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -236.140604 (E_RNA) where: Base-Base interactions energy: -155.282 where: short stacking energy: -66.135 Base-Backbone interact. energy: -0.002 local terms energy: -80.857416 where: bonds (distance) C4'-P energy: -12.773 bonds (distance) P-C4' energy: -15.097 flat angles C4'-P-C4' energy: -15.752 flat angles P-C4'-P energy: -14.770 tors. eta vs tors. theta energy: -22.465 Dist. restrs. and SS energy: 0.099 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 270 Temperature: 1.050000 Total energy: -216.798364 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -216.798364 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -216.798364 (E_RNA) where: Base-Base interactions energy: -141.598 where: short stacking energy: -68.057 Base-Backbone interact. energy: -0.930 local terms energy: -74.270414 where: bonds (distance) C4'-P energy: -14.317 bonds (distance) P-C4' energy: -12.261 flat angles C4'-P-C4' energy: -14.898 flat angles P-C4'-P energy: -13.714 tors. eta vs tors. theta energy: -19.081 Dist. restrs. and SS energy: 0.000 (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: 270 Temperature: 1.100000 Total energy: -224.219475 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -224.219475 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -225.060595 (E_RNA) where: Base-Base interactions energy: -151.056 where: short stacking energy: -66.530 Base-Backbone interact. energy: -0.036 local terms energy: -73.967978 where: bonds (distance) C4'-P energy: -13.869 bonds (distance) P-C4' energy: -14.277 flat angles C4'-P-C4' energy: -14.147 flat angles P-C4'-P energy: -11.273 tors. eta vs tors. theta energy: -20.402 Dist. restrs. and SS energy: 0.841 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 270 Temperature: 1.150000 Total energy: -209.683273 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -209.683273 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -209.940841 (E_RNA) where: Base-Base interactions energy: -137.570 where: short stacking energy: -59.505 Base-Backbone interact. energy: -0.071 local terms energy: -72.300002 where: bonds (distance) C4'-P energy: -15.032 bonds (distance) P-C4' energy: -13.569 flat angles C4'-P-C4' energy: -13.527 flat angles P-C4'-P energy: -11.010 tors. eta vs tors. theta energy: -19.163 Dist. restrs. and SS energy: 0.258 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 270 Temperature: 1.200000 Total energy: -204.207861 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -204.207861 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -204.260579 (E_RNA) where: Base-Base interactions energy: -131.353 where: short stacking energy: -55.270 Base-Backbone interact. energy: -0.133 local terms energy: -72.773778 where: bonds (distance) C4'-P energy: -15.110 bonds (distance) P-C4' energy: -15.867 flat angles C4'-P-C4' energy: -16.175 flat angles P-C4'-P energy: -9.864 tors. eta vs tors. theta energy: -15.758 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: 8, replica: 9 ===================================== Write number: 270 Temperature: 1.250000 Total energy: -179.404924 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -179.404924 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -179.427471 (E_RNA) where: Base-Base interactions energy: -120.810 where: short stacking energy: -66.461 Base-Backbone interact. energy: -0.004 local terms energy: -58.613342 where: bonds (distance) C4'-P energy: -9.075 bonds (distance) P-C4' energy: -9.789 flat angles C4'-P-C4' energy: -14.103 flat angles P-C4'-P energy: -7.299 tors. eta vs tors. theta energy: -18.348 Dist. restrs. and SS energy: 0.023 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 270 Temperature: 1.300000 Total energy: -191.765936 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -191.765936 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -193.112991 (E_RNA) where: Base-Base interactions energy: -124.469 where: short stacking energy: -62.542 Base-Backbone interact. energy: -0.063 local terms energy: -68.580725 where: bonds (distance) C4'-P energy: -15.342 bonds (distance) P-C4' energy: -13.962 flat angles C4'-P-C4' energy: -16.856 flat angles P-C4'-P energy: -5.623 tors. eta vs tors. theta energy: -16.797 Dist. restrs. and SS energy: 1.347 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 270 Temperature: 1.350000 Total energy: -179.732682 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -179.732682 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -179.804900 (E_RNA) where: Base-Base interactions energy: -119.510 where: short stacking energy: -58.071 Base-Backbone interact. energy: -0.704 local terms energy: -59.590665 where: bonds (distance) C4'-P energy: -7.199 bonds (distance) P-C4' energy: -14.350 flat angles C4'-P-C4' energy: -13.443 flat angles P-C4'-P energy: -9.531 tors. eta vs tors. theta energy: -15.067 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: 1, replica: 7 ===================================== Write number: 271 Temperature: 0.900000 Total energy: -245.395242 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -245.395242 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -245.496850 (E_RNA) where: Base-Base interactions energy: -169.934 where: short stacking energy: -74.222 Base-Backbone interact. energy: -0.006 local terms energy: -75.556881 where: bonds (distance) C4'-P energy: -13.233 bonds (distance) P-C4' energy: -16.536 flat angles C4'-P-C4' energy: -14.013 flat angles P-C4'-P energy: -9.407 tors. eta vs tors. theta energy: -22.368 Dist. restrs. and SS energy: 0.102 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 271 Temperature: 0.950000 Total energy: -227.866328 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -227.866328 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -227.872537 (E_RNA) where: Base-Base interactions energy: -153.647 where: short stacking energy: -70.253 Base-Backbone interact. energy: -0.044 local terms energy: -74.181797 where: bonds (distance) C4'-P energy: -11.244 bonds (distance) P-C4' energy: -17.009 flat angles C4'-P-C4' energy: -18.069 flat angles P-C4'-P energy: -10.884 tors. eta vs tors. theta energy: -16.975 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: 3 ===================================== Write number: 271 Temperature: 1.000000 Total energy: -229.976163 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -229.976163 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -230.230935 (E_RNA) where: Base-Base interactions energy: -159.875 where: short stacking energy: -71.510 Base-Backbone interact. energy: -0.054 local terms energy: -70.301720 where: bonds (distance) C4'-P energy: -13.724 bonds (distance) P-C4' energy: -13.410 flat angles C4'-P-C4' energy: -16.377 flat angles P-C4'-P energy: -8.140 tors. eta vs tors. theta energy: -18.649 Dist. restrs. and SS energy: 0.255 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 271 Temperature: 1.050000 Total energy: -234.705043 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -234.705043 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -235.235700 (E_RNA) where: Base-Base interactions energy: -163.674 where: short stacking energy: -72.105 Base-Backbone interact. energy: -0.001 local terms energy: -71.561181 where: bonds (distance) C4'-P energy: -11.643 bonds (distance) P-C4' energy: -17.082 flat angles C4'-P-C4' energy: -14.162 flat angles P-C4'-P energy: -8.194 tors. eta vs tors. theta energy: -20.479 Dist. restrs. and SS energy: 0.531 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 271 Temperature: 1.100000 Total energy: -214.679876 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -214.679876 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -214.837849 (E_RNA) where: Base-Base interactions energy: -138.247 where: short stacking energy: -66.804 Base-Backbone interact. energy: -0.005 local terms energy: -76.584948 where: bonds (distance) C4'-P energy: -15.004 bonds (distance) P-C4' energy: -16.276 flat angles C4'-P-C4' energy: -16.982 flat angles P-C4'-P energy: -9.449 tors. eta vs tors. theta energy: -18.874 Dist. restrs. and SS energy: 0.158 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 271 Temperature: 1.150000 Total energy: -200.094563 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -200.094563 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -200.128385 (E_RNA) where: Base-Base interactions energy: -133.041 where: short stacking energy: -67.056 Base-Backbone interact. energy: -0.612 local terms energy: -66.475720 where: bonds (distance) C4'-P energy: -10.379 bonds (distance) P-C4' energy: -14.085 flat angles C4'-P-C4' energy: -13.115 flat angles P-C4'-P energy: -10.848 tors. eta vs tors. theta energy: -18.049 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: 2 ===================================== Write number: 271 Temperature: 1.200000 Total energy: -193.114699 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -193.114699 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -193.633244 (E_RNA) where: Base-Base interactions energy: -119.090 where: short stacking energy: -60.525 Base-Backbone interact. energy: -0.169 local terms energy: -74.373999 where: bonds (distance) C4'-P energy: -15.695 bonds (distance) P-C4' energy: -18.225 flat angles C4'-P-C4' energy: -14.939 flat angles P-C4'-P energy: -7.883 tors. eta vs tors. theta energy: -17.632 Dist. restrs. and SS energy: 0.519 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 271 Temperature: 1.250000 Total energy: -169.506888 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -169.506888 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -169.508292 (E_RNA) where: Base-Base interactions energy: -106.773 where: short stacking energy: -49.688 Base-Backbone interact. energy: -0.085 local terms energy: -62.650280 where: bonds (distance) C4'-P energy: -14.284 bonds (distance) P-C4' energy: -11.708 flat angles C4'-P-C4' energy: -10.937 flat angles P-C4'-P energy: -12.940 tors. eta vs tors. theta energy: -12.781 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: 9 ===================================== Write number: 271 Temperature: 1.300000 Total energy: -166.141659 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -166.141659 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -166.242825 (E_RNA) where: Base-Base interactions energy: -107.134 where: short stacking energy: -44.682 Base-Backbone interact. energy: -0.437 local terms energy: -58.672174 where: bonds (distance) C4'-P energy: -11.542 bonds (distance) P-C4' energy: -16.414 flat angles C4'-P-C4' energy: -15.233 flat angles P-C4'-P energy: -7.235 tors. eta vs tors. theta energy: -8.248 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: 10, replica: 8 ===================================== Write number: 271 Temperature: 1.350000 Total energy: -161.551103 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -161.551103 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -161.575729 (E_RNA) where: Base-Base interactions energy: -104.343 where: short stacking energy: -54.221 Base-Backbone interact. energy: -0.058 local terms energy: -57.174334 where: bonds (distance) C4'-P energy: -10.624 bonds (distance) P-C4' energy: -17.746 flat angles C4'-P-C4' energy: -9.534 flat angles P-C4'-P energy: -9.319 tors. eta vs tors. theta energy: -9.951 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: 7 ===================================== Write number: 272 Temperature: 0.900000 Total energy: -247.689034 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -247.689034 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -248.008961 (E_RNA) where: Base-Base interactions energy: -165.413 where: short stacking energy: -78.074 Base-Backbone interact. energy: -0.911 local terms energy: -81.685202 where: bonds (distance) C4'-P energy: -15.241 bonds (distance) P-C4' energy: -17.710 flat angles C4'-P-C4' energy: -17.443 flat angles P-C4'-P energy: -9.554 tors. eta vs tors. theta energy: -21.737 Dist. restrs. and SS energy: 0.320 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 272 Temperature: 0.950000 Total energy: -228.965288 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -228.965288 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -229.026339 (E_RNA) where: Base-Base interactions energy: -157.480 where: short stacking energy: -76.947 Base-Backbone interact. energy: -0.062 local terms energy: -71.483775 where: bonds (distance) C4'-P energy: -9.056 bonds (distance) P-C4' energy: -14.190 flat angles C4'-P-C4' energy: -18.043 flat angles P-C4'-P energy: -13.569 tors. eta vs tors. theta energy: -16.626 Dist. restrs. and SS energy: 0.061 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 272 Temperature: 1.000000 Total energy: -236.205737 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -236.205737 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -236.775722 (E_RNA) where: Base-Base interactions energy: -159.289 where: short stacking energy: -61.759 Base-Backbone interact. energy: -0.770 local terms energy: -76.716116 where: bonds (distance) C4'-P energy: -17.401 bonds (distance) P-C4' energy: -11.711 flat angles C4'-P-C4' energy: -18.210 flat angles P-C4'-P energy: -10.509 tors. eta vs tors. theta energy: -18.885 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: 4, replica: 10 ===================================== Write number: 272 Temperature: 1.050000 Total energy: -211.564455 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -211.564455 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -211.628830 (E_RNA) where: Base-Base interactions energy: -142.645 where: short stacking energy: -57.914 Base-Backbone interact. energy: -0.082 local terms energy: -68.901111 where: bonds (distance) C4'-P energy: -15.733 bonds (distance) P-C4' energy: -13.604 flat angles C4'-P-C4' energy: -13.027 flat angles P-C4'-P energy: -10.487 tors. eta vs tors. theta energy: -16.050 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: 5, replica: 5 ===================================== Write number: 272 Temperature: 1.100000 Total energy: -212.604674 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -212.604674 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -212.900327 (E_RNA) where: Base-Base interactions energy: -138.172 where: short stacking energy: -59.470 Base-Backbone interact. energy: -0.473 local terms energy: -74.255750 where: bonds (distance) C4'-P energy: -17.550 bonds (distance) P-C4' energy: -17.171 flat angles C4'-P-C4' energy: -14.248 flat angles P-C4'-P energy: -7.601 tors. eta vs tors. theta energy: -17.686 Dist. restrs. and SS energy: 0.296 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 272 Temperature: 1.150000 Total energy: -195.039047 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -195.039047 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -195.123114 (E_RNA) where: Base-Base interactions energy: -121.770 where: short stacking energy: -57.260 Base-Backbone interact. energy: 0.122 local terms energy: -73.474947 where: bonds (distance) C4'-P energy: -12.884 bonds (distance) P-C4' energy: -17.041 flat angles C4'-P-C4' energy: -14.611 flat angles P-C4'-P energy: -13.115 tors. eta vs tors. theta energy: -15.826 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: 1 ===================================== Write number: 272 Temperature: 1.200000 Total energy: -190.939839 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -190.939839 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -191.226785 (E_RNA) where: Base-Base interactions energy: -123.330 where: short stacking energy: -47.904 Base-Backbone interact. energy: -0.977 local terms energy: -66.919334 where: bonds (distance) C4'-P energy: -14.338 bonds (distance) P-C4' energy: -15.045 flat angles C4'-P-C4' energy: -14.230 flat angles P-C4'-P energy: -9.360 tors. eta vs tors. theta energy: -13.947 Dist. restrs. and SS energy: 0.287 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 272 Temperature: 1.250000 Total energy: -174.018059 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -174.018059 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -174.292847 (E_RNA) where: Base-Base interactions energy: -114.535 where: short stacking energy: -48.931 Base-Backbone interact. energy: -0.305 local terms energy: -59.452879 where: bonds (distance) C4'-P energy: -10.124 bonds (distance) P-C4' energy: -14.709 flat angles C4'-P-C4' energy: -13.531 flat angles P-C4'-P energy: -11.243 tors. eta vs tors. theta energy: -9.846 Dist. restrs. and SS energy: 0.275 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 272 Temperature: 1.300000 Total energy: -178.489982 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -178.489982 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -178.665283 (E_RNA) where: Base-Base interactions energy: -120.143 where: short stacking energy: -55.588 Base-Backbone interact. energy: -0.727 local terms energy: -57.795561 where: bonds (distance) C4'-P energy: -6.334 bonds (distance) P-C4' energy: -12.849 flat angles C4'-P-C4' energy: -13.734 flat angles P-C4'-P energy: -9.640 tors. eta vs tors. theta energy: -15.238 Dist. restrs. and SS energy: 0.175 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 272 Temperature: 1.350000 Total energy: -170.377183 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -170.377183 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -170.606607 (E_RNA) where: Base-Base interactions energy: -114.132 where: short stacking energy: -51.080 Base-Backbone interact. energy: -0.263 local terms energy: -56.211625 where: bonds (distance) C4'-P energy: -13.388 bonds (distance) P-C4' energy: -10.250 flat angles C4'-P-C4' energy: -15.878 flat angles P-C4'-P energy: -8.793 tors. eta vs tors. theta energy: -7.902 Dist. restrs. and SS energy: 0.229 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 273 Temperature: 0.900000 Total energy: -241.911703 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -241.911703 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -242.307963 (E_RNA) where: Base-Base interactions energy: -158.056 where: short stacking energy: -72.829 Base-Backbone interact. energy: -1.842 local terms energy: -82.409617 where: bonds (distance) C4'-P energy: -11.965 bonds (distance) P-C4' energy: -17.374 flat angles C4'-P-C4' energy: -18.543 flat angles P-C4'-P energy: -10.077 tors. eta vs tors. theta energy: -24.451 Dist. restrs. and SS energy: 0.396 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 273 Temperature: 0.950000 Total energy: -239.097177 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -239.097177 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -239.640399 (E_RNA) where: Base-Base interactions energy: -155.851 where: short stacking energy: -68.791 Base-Backbone interact. energy: -0.004 local terms energy: -83.784828 where: bonds (distance) C4'-P energy: -13.703 bonds (distance) P-C4' energy: -18.168 flat angles C4'-P-C4' energy: -14.634 flat angles P-C4'-P energy: -15.135 tors. eta vs tors. theta energy: -22.145 Dist. restrs. and SS energy: 0.543 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 273 Temperature: 1.000000 Total energy: -231.399331 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -231.399331 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -231.472890 (E_RNA) where: Base-Base interactions energy: -142.418 where: short stacking energy: -67.224 Base-Backbone interact. energy: -2.166 local terms energy: -86.889237 where: bonds (distance) C4'-P energy: -19.197 bonds (distance) P-C4' energy: -18.511 flat angles C4'-P-C4' energy: -15.761 flat angles P-C4'-P energy: -12.012 tors. eta vs tors. theta energy: -21.409 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: 5 ===================================== Write number: 273 Temperature: 1.050000 Total energy: -237.685141 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -237.685141 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -237.978944 (E_RNA) where: Base-Base interactions energy: -154.540 where: short stacking energy: -67.704 Base-Backbone interact. energy: -0.015 local terms energy: -83.424297 where: bonds (distance) C4'-P energy: -13.689 bonds (distance) P-C4' energy: -15.709 flat angles C4'-P-C4' energy: -18.708 flat angles P-C4'-P energy: -12.041 tors. eta vs tors. theta energy: -23.277 Dist. restrs. and SS energy: 0.294 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 273 Temperature: 1.100000 Total energy: -206.654996 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -206.654996 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -206.876993 (E_RNA) where: Base-Base interactions energy: -137.536 where: short stacking energy: -57.275 Base-Backbone interact. energy: -0.088 local terms energy: -69.252602 where: bonds (distance) C4'-P energy: -15.438 bonds (distance) P-C4' energy: -13.196 flat angles C4'-P-C4' energy: -13.524 flat angles P-C4'-P energy: -11.716 tors. eta vs tors. theta energy: -15.378 Dist. restrs. and SS energy: 0.222 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 273 Temperature: 1.150000 Total energy: -199.270549 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -199.270549 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -199.270549 (E_RNA) where: Base-Base interactions energy: -129.901 where: short stacking energy: -59.508 Base-Backbone interact. energy: -0.004 local terms energy: -69.366025 where: bonds (distance) C4'-P energy: -12.885 bonds (distance) P-C4' energy: -14.193 flat angles C4'-P-C4' energy: -18.077 flat angles P-C4'-P energy: -8.497 tors. eta vs tors. theta energy: -15.713 Dist. restrs. and SS energy: -0.000 (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: 273 Temperature: 1.200000 Total energy: -203.261213 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -203.261213 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -203.261213 (E_RNA) where: Base-Base interactions energy: -135.155 where: short stacking energy: -64.254 Base-Backbone interact. energy: -0.201 local terms energy: -67.904485 where: bonds (distance) C4'-P energy: -10.872 bonds (distance) P-C4' energy: -12.524 flat angles C4'-P-C4' energy: -15.167 flat angles P-C4'-P energy: -9.948 tors. eta vs tors. theta energy: -19.395 Dist. restrs. and SS energy: 0.000 (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: 273 Temperature: 1.250000 Total energy: -187.027187 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -187.027187 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -187.058239 (E_RNA) where: Base-Base interactions energy: -126.571 where: short stacking energy: -53.911 Base-Backbone interact. energy: -0.894 local terms energy: -59.593236 where: bonds (distance) C4'-P energy: -13.141 bonds (distance) P-C4' energy: -16.269 flat angles C4'-P-C4' energy: -14.132 flat angles P-C4'-P energy: -5.567 tors. eta vs tors. theta energy: -10.484 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: 2 ===================================== Write number: 273 Temperature: 1.300000 Total energy: -164.039808 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -164.039808 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -164.046837 (E_RNA) where: Base-Base interactions energy: -109.296 where: short stacking energy: -37.394 Base-Backbone interact. energy: -0.464 local terms energy: -54.286623 where: bonds (distance) C4'-P energy: -11.364 bonds (distance) P-C4' energy: -14.343 flat angles C4'-P-C4' energy: -10.491 flat angles P-C4'-P energy: -9.912 tors. eta vs tors. theta energy: -8.177 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: 8 ===================================== Write number: 273 Temperature: 1.350000 Total energy: -148.503039 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -148.503039 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -148.602634 (E_RNA) where: Base-Base interactions energy: -92.559 where: short stacking energy: -42.106 Base-Backbone interact. energy: -0.107 local terms energy: -55.936671 where: bonds (distance) C4'-P energy: -15.149 bonds (distance) P-C4' energy: -8.895 flat angles C4'-P-C4' energy: -13.253 flat angles P-C4'-P energy: -7.256 tors. eta vs tors. theta energy: -11.383 Dist. restrs. and SS energy: 0.100 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 274 Temperature: 0.900000 Total energy: -243.949967 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -243.949967 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -244.242920 (E_RNA) where: Base-Base interactions energy: -163.221 where: short stacking energy: -68.432 Base-Backbone interact. energy: -0.041 local terms energy: -80.980400 where: bonds (distance) C4'-P energy: -15.796 bonds (distance) P-C4' energy: -16.432 flat angles C4'-P-C4' energy: -13.867 flat angles P-C4'-P energy: -11.558 tors. eta vs tors. theta energy: -23.328 Dist. restrs. and SS energy: 0.293 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 274 Temperature: 0.950000 Total energy: -240.961964 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -240.961964 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -241.285900 (E_RNA) where: Base-Base interactions energy: -156.190 where: short stacking energy: -73.089 Base-Backbone interact. energy: -0.011 local terms energy: -85.084838 where: bonds (distance) C4'-P energy: -15.749 bonds (distance) P-C4' energy: -15.451 flat angles C4'-P-C4' energy: -16.747 flat angles P-C4'-P energy: -13.897 tors. eta vs tors. theta energy: -23.241 Dist. restrs. and SS energy: 0.324 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 274 Temperature: 1.000000 Total energy: -233.207352 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -233.207352 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -233.270790 (E_RNA) where: Base-Base interactions energy: -145.529 where: short stacking energy: -69.730 Base-Backbone interact. energy: -0.083 local terms energy: -87.659315 where: bonds (distance) C4'-P energy: -15.902 bonds (distance) P-C4' energy: -16.420 flat angles C4'-P-C4' energy: -19.140 flat angles P-C4'-P energy: -12.887 tors. eta vs tors. theta energy: -23.311 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: 5 ===================================== Write number: 274 Temperature: 1.050000 Total energy: -218.786698 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -218.786698 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -219.047555 (E_RNA) where: Base-Base interactions energy: -158.832 where: short stacking energy: -60.319 Base-Backbone interact. energy: -0.286 local terms energy: -59.929032 where: bonds (distance) C4'-P energy: -9.117 bonds (distance) P-C4' energy: -10.503 flat angles C4'-P-C4' energy: -16.809 flat angles P-C4'-P energy: -6.844 tors. eta vs tors. theta energy: -16.656 Dist. restrs. and SS energy: 0.261 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 274 Temperature: 1.100000 Total energy: -194.340594 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -194.340594 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -194.340594 (E_RNA) where: Base-Base interactions energy: -128.890 where: short stacking energy: -58.083 Base-Backbone interact. energy: -0.220 local terms energy: -65.230281 where: bonds (distance) C4'-P energy: -16.200 bonds (distance) P-C4' energy: -14.320 flat angles C4'-P-C4' energy: -13.159 flat angles P-C4'-P energy: -10.291 tors. eta vs tors. theta energy: -11.260 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 274 Temperature: 1.150000 Total energy: -200.442625 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -200.442625 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -200.592168 (E_RNA) where: Base-Base interactions energy: -138.113 where: short stacking energy: -62.406 Base-Backbone interact. energy: 0.280 local terms energy: -62.759122 where: bonds (distance) C4'-P energy: -8.348 bonds (distance) P-C4' energy: -14.831 flat angles C4'-P-C4' energy: -16.424 flat angles P-C4'-P energy: -6.789 tors. eta vs tors. theta energy: -16.366 Dist. restrs. and SS energy: 0.150 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 274 Temperature: 1.200000 Total energy: -185.521435 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -185.521435 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -185.604490 (E_RNA) where: Base-Base interactions energy: -117.349 where: short stacking energy: -56.867 Base-Backbone interact. energy: -0.019 local terms energy: -68.236453 where: bonds (distance) C4'-P energy: -14.010 bonds (distance) P-C4' energy: -15.998 flat angles C4'-P-C4' energy: -14.305 flat angles P-C4'-P energy: -10.695 tors. eta vs tors. theta energy: -13.228 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: 8, replica: 9 ===================================== Write number: 274 Temperature: 1.250000 Total energy: -175.247084 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -175.247084 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -175.258220 (E_RNA) where: Base-Base interactions energy: -116.134 where: short stacking energy: -60.990 Base-Backbone interact. energy: -0.251 local terms energy: -58.872295 where: bonds (distance) C4'-P energy: -11.742 bonds (distance) P-C4' energy: -13.438 flat angles C4'-P-C4' energy: -11.699 flat angles P-C4'-P energy: -9.010 tors. eta vs tors. theta energy: -12.984 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: 9, replica: 8 ===================================== Write number: 274 Temperature: 1.300000 Total energy: -155.793006 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -155.793006 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -156.045257 (E_RNA) where: Base-Base interactions energy: -99.661 where: short stacking energy: -47.355 Base-Backbone interact. energy: -0.185 local terms energy: -56.199094 where: bonds (distance) C4'-P energy: -13.967 bonds (distance) P-C4' energy: -11.270 flat angles C4'-P-C4' energy: -14.548 flat angles P-C4'-P energy: -9.990 tors. eta vs tors. theta energy: -6.424 Dist. restrs. and SS energy: 0.252 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 274 Temperature: 1.350000 Total energy: -147.540419 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -147.540419 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -147.636024 (E_RNA) where: Base-Base interactions energy: -93.081 where: short stacking energy: -38.404 Base-Backbone interact. energy: -0.544 local terms energy: -54.010986 where: bonds (distance) C4'-P energy: -8.839 bonds (distance) P-C4' energy: -14.871 flat angles C4'-P-C4' energy: -15.256 flat angles P-C4'-P energy: -8.754 tors. eta vs tors. theta energy: -6.292 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: 1, replica: 3 ===================================== Write number: 275 Temperature: 0.900000 Total energy: -246.029641 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -246.029641 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -246.361417 (E_RNA) where: Base-Base interactions energy: -171.326 where: short stacking energy: -66.831 Base-Backbone interact. energy: -0.141 local terms energy: -74.894242 where: bonds (distance) C4'-P energy: -12.971 bonds (distance) P-C4' energy: -16.853 flat angles C4'-P-C4' energy: -15.491 flat angles P-C4'-P energy: -10.224 tors. eta vs tors. theta energy: -19.355 Dist. restrs. and SS energy: 0.332 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 275 Temperature: 0.950000 Total energy: -251.404298 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -251.404298 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -251.418851 (E_RNA) where: Base-Base interactions energy: -170.675 where: short stacking energy: -74.209 Base-Backbone interact. energy: -0.710 local terms energy: -80.034504 where: bonds (distance) C4'-P energy: -17.016 bonds (distance) P-C4' energy: -14.813 flat angles C4'-P-C4' energy: -14.638 flat angles P-C4'-P energy: -11.428 tors. eta vs tors. theta energy: -22.140 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: 3, replica: 7 ===================================== Write number: 275 Temperature: 1.000000 Total energy: -234.147958 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -234.147958 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -234.962546 (E_RNA) where: Base-Base interactions energy: -151.898 where: short stacking energy: -70.207 Base-Backbone interact. energy: -0.673 local terms energy: -82.391176 where: bonds (distance) C4'-P energy: -16.399 bonds (distance) P-C4' energy: -18.073 flat angles C4'-P-C4' energy: -15.563 flat angles P-C4'-P energy: -10.411 tors. eta vs tors. theta energy: -21.945 Dist. restrs. and SS energy: 0.815 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 275 Temperature: 1.050000 Total energy: -204.923961 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -204.923961 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -204.941671 (E_RNA) where: Base-Base interactions energy: -123.202 where: short stacking energy: -65.492 Base-Backbone interact. energy: -0.127 local terms energy: -81.613156 where: bonds (distance) C4'-P energy: -14.676 bonds (distance) P-C4' energy: -17.085 flat angles C4'-P-C4' energy: -17.331 flat angles P-C4'-P energy: -13.951 tors. eta vs tors. theta energy: -18.569 Dist. restrs. and SS energy: 0.018 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 275 Temperature: 1.100000 Total energy: -210.370974 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -210.370974 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -210.449151 (E_RNA) where: Base-Base interactions energy: -142.067 where: short stacking energy: -64.480 Base-Backbone interact. energy: -0.201 local terms energy: -68.181146 where: bonds (distance) C4'-P energy: -9.666 bonds (distance) P-C4' energy: -15.569 flat angles C4'-P-C4' energy: -15.377 flat angles P-C4'-P energy: -10.476 tors. eta vs tors. theta energy: -17.093 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: 6, replica: 4 ===================================== Write number: 275 Temperature: 1.150000 Total energy: -198.131262 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -198.131262 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -198.181889 (E_RNA) where: Base-Base interactions energy: -125.373 where: short stacking energy: -63.918 Base-Backbone interact. energy: -0.062 local terms energy: -72.746893 where: bonds (distance) C4'-P energy: -16.326 bonds (distance) P-C4' energy: -15.420 flat angles C4'-P-C4' energy: -14.309 flat angles P-C4'-P energy: -11.522 tors. eta vs tors. theta energy: -15.170 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: 1 ===================================== Write number: 275 Temperature: 1.200000 Total energy: -178.352040 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -178.352040 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -178.605021 (E_RNA) where: Base-Base interactions energy: -111.746 where: short stacking energy: -49.139 Base-Backbone interact. energy: -1.520 local terms energy: -65.339252 where: bonds (distance) C4'-P energy: -12.990 bonds (distance) P-C4' energy: -12.074 flat angles C4'-P-C4' energy: -16.617 flat angles P-C4'-P energy: -13.259 tors. eta vs tors. theta energy: -10.399 Dist. restrs. and SS energy: 0.253 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 275 Temperature: 1.250000 Total energy: -166.152634 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -166.152634 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -166.152634 (E_RNA) where: Base-Base interactions energy: -98.872 where: short stacking energy: -46.560 Base-Backbone interact. energy: -0.232 local terms energy: -67.048633 where: bonds (distance) C4'-P energy: -17.347 bonds (distance) P-C4' energy: -19.743 flat angles C4'-P-C4' energy: -12.271 flat angles P-C4'-P energy: -9.305 tors. eta vs tors. theta energy: -8.382 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 275 Temperature: 1.300000 Total energy: -154.974532 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -154.974532 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -155.177235 (E_RNA) where: Base-Base interactions energy: -90.269 where: short stacking energy: -42.772 Base-Backbone interact. energy: -0.107 local terms energy: -64.801110 where: bonds (distance) C4'-P energy: -18.539 bonds (distance) P-C4' energy: -14.801 flat angles C4'-P-C4' energy: -12.991 flat angles P-C4'-P energy: -9.659 tors. eta vs tors. theta energy: -8.812 Dist. restrs. and SS energy: 0.203 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 275 Temperature: 1.350000 Total energy: -144.306449 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -144.306449 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -144.363791 (E_RNA) where: Base-Base interactions energy: -88.378 where: short stacking energy: -32.153 Base-Backbone interact. energy: -0.427 local terms energy: -55.558294 where: bonds (distance) C4'-P energy: -13.363 bonds (distance) P-C4' energy: -14.809 flat angles C4'-P-C4' energy: -13.488 flat angles P-C4'-P energy: -8.503 tors. eta vs tors. theta energy: -5.396 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: 6 ===================================== Write number: 276 Temperature: 0.900000 Total energy: -245.840470 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -245.840470 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -246.260161 (E_RNA) where: Base-Base interactions energy: -158.165 where: short stacking energy: -73.852 Base-Backbone interact. energy: -0.257 local terms energy: -87.838091 where: bonds (distance) C4'-P energy: -18.253 bonds (distance) P-C4' energy: -15.508 flat angles C4'-P-C4' energy: -18.413 flat angles P-C4'-P energy: -11.299 tors. eta vs tors. theta energy: -24.364 Dist. restrs. and SS energy: 0.420 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 276 Temperature: 0.950000 Total energy: -238.458792 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -238.458792 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -238.532766 (E_RNA) where: Base-Base interactions energy: -153.518 where: short stacking energy: -68.862 Base-Backbone interact. energy: -0.006 local terms energy: -85.008955 where: bonds (distance) C4'-P energy: -17.811 bonds (distance) P-C4' energy: -14.345 flat angles C4'-P-C4' energy: -16.024 flat angles P-C4'-P energy: -13.212 tors. eta vs tors. theta energy: -23.617 Dist. restrs. and SS energy: 0.074 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 276 Temperature: 1.000000 Total energy: -194.832259 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -194.832259 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -194.858545 (E_RNA) where: Base-Base interactions energy: -123.962 where: short stacking energy: -65.298 Base-Backbone interact. energy: -0.184 local terms energy: -70.712236 where: bonds (distance) C4'-P energy: -14.655 bonds (distance) P-C4' energy: -11.641 flat angles C4'-P-C4' energy: -16.573 flat angles P-C4'-P energy: -11.346 tors. eta vs tors. theta energy: -16.497 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: 276 Temperature: 1.050000 Total energy: -240.390358 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -240.390358 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -240.418116 (E_RNA) where: Base-Base interactions energy: -155.364 where: short stacking energy: -63.515 Base-Backbone interact. energy: -1.220 local terms energy: -83.833852 where: bonds (distance) C4'-P energy: -17.380 bonds (distance) P-C4' energy: -12.731 flat angles C4'-P-C4' energy: -16.251 flat angles P-C4'-P energy: -14.146 tors. eta vs tors. theta energy: -23.326 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: 4 ===================================== Write number: 276 Temperature: 1.100000 Total energy: -205.955369 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -205.955369 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -205.971110 (E_RNA) where: Base-Base interactions energy: -141.940 where: short stacking energy: -65.920 Base-Backbone interact. energy: -0.031 local terms energy: -64.000840 where: bonds (distance) C4'-P energy: -14.507 bonds (distance) P-C4' energy: -12.291 flat angles C4'-P-C4' energy: -11.394 flat angles P-C4'-P energy: -8.304 tors. eta vs tors. theta energy: -17.505 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: 5 ===================================== Write number: 276 Temperature: 1.150000 Total energy: -208.137037 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -208.137037 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -208.435062 (E_RNA) where: Base-Base interactions energy: -135.288 where: short stacking energy: -57.422 Base-Backbone interact. energy: -0.088 local terms energy: -73.059001 where: bonds (distance) C4'-P energy: -15.091 bonds (distance) P-C4' energy: -14.272 flat angles C4'-P-C4' energy: -12.553 flat angles P-C4'-P energy: -14.591 tors. eta vs tors. theta energy: -16.551 Dist. restrs. and SS energy: 0.298 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 276 Temperature: 1.200000 Total energy: -174.158420 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -174.158420 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -174.158420 (E_RNA) where: Base-Base interactions energy: -110.026 where: short stacking energy: -55.890 Base-Backbone interact. energy: 0.874 local terms energy: -65.006313 where: bonds (distance) C4'-P energy: -15.152 bonds (distance) P-C4' energy: -12.028 flat angles C4'-P-C4' energy: -17.784 flat angles P-C4'-P energy: -10.250 tors. eta vs tors. theta energy: -9.791 Dist. restrs. and SS energy: 0.000 (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: 1 ===================================== Write number: 276 Temperature: 1.250000 Total energy: -196.341775 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -196.341775 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -196.428825 (E_RNA) where: Base-Base interactions energy: -137.183 where: short stacking energy: -68.232 Base-Backbone interact. energy: -0.077 local terms energy: -59.168841 where: bonds (distance) C4'-P energy: -12.231 bonds (distance) P-C4' energy: -13.658 flat angles C4'-P-C4' energy: -8.728 flat angles P-C4'-P energy: -5.815 tors. eta vs tors. theta energy: -18.737 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: 9, replica: 2 ===================================== Write number: 276 Temperature: 1.300000 Total energy: -159.440083 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -159.440083 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -159.496142 (E_RNA) where: Base-Base interactions energy: -97.454 where: short stacking energy: -45.706 Base-Backbone interact. energy: -0.010 local terms energy: -62.031925 where: bonds (distance) C4'-P energy: -11.261 bonds (distance) P-C4' energy: -16.033 flat angles C4'-P-C4' energy: -15.357 flat angles P-C4'-P energy: -10.345 tors. eta vs tors. theta energy: -9.036 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: 9 ===================================== Write number: 276 Temperature: 1.350000 Total energy: -154.486790 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -154.486790 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -154.557394 (E_RNA) where: Base-Base interactions energy: -101.681 where: short stacking energy: -33.640 Base-Backbone interact. energy: 0.214 local terms energy: -53.090795 where: bonds (distance) C4'-P energy: -13.380 bonds (distance) P-C4' energy: -11.330 flat angles C4'-P-C4' energy: -12.721 flat angles P-C4'-P energy: -11.493 tors. eta vs tors. theta energy: -4.167 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: 1, replica: 6 ===================================== Write number: 277 Temperature: 0.900000 Total energy: -245.807638 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -245.807638 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -246.066705 (E_RNA) where: Base-Base interactions energy: -164.341 where: short stacking energy: -70.990 Base-Backbone interact. energy: -0.402 local terms energy: -81.323956 where: bonds (distance) C4'-P energy: -16.779 bonds (distance) P-C4' energy: -16.061 flat angles C4'-P-C4' energy: -16.498 flat angles P-C4'-P energy: -8.001 tors. eta vs tors. theta energy: -23.985 Dist. restrs. and SS energy: 0.259 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 277 Temperature: 0.950000 Total energy: -213.678859 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -213.678859 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -213.678859 (E_RNA) where: Base-Base interactions energy: -150.908 where: short stacking energy: -74.575 Base-Backbone interact. energy: 0.151 local terms energy: -62.921223 where: bonds (distance) C4'-P energy: -14.294 bonds (distance) P-C4' energy: -11.175 flat angles C4'-P-C4' energy: -10.350 flat angles P-C4'-P energy: -10.490 tors. eta vs tors. theta energy: -16.612 Dist. restrs. and SS energy: 0.000 (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: 277 Temperature: 1.000000 Total energy: -222.751205 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -222.751205 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -222.806658 (E_RNA) where: Base-Base interactions energy: -140.291 where: short stacking energy: -74.425 Base-Backbone interact. energy: -0.785 local terms energy: -81.730959 where: bonds (distance) C4'-P energy: -14.411 bonds (distance) P-C4' energy: -18.537 flat angles C4'-P-C4' energy: -15.345 flat angles P-C4'-P energy: -14.552 tors. eta vs tors. theta energy: -18.885 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: 4, replica: 7 ===================================== Write number: 277 Temperature: 1.050000 Total energy: -223.100717 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -223.100717 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -223.572534 (E_RNA) where: Base-Base interactions energy: -153.986 where: short stacking energy: -62.139 Base-Backbone interact. energy: -0.189 local terms energy: -69.397835 where: bonds (distance) C4'-P energy: -17.011 bonds (distance) P-C4' energy: -13.912 flat angles C4'-P-C4' energy: -15.743 flat angles P-C4'-P energy: -8.322 tors. eta vs tors. theta energy: -14.409 Dist. restrs. and SS energy: 0.472 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 277 Temperature: 1.100000 Total energy: -214.555193 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -214.555193 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -215.149541 (E_RNA) where: Base-Base interactions energy: -144.189 where: short stacking energy: -65.109 Base-Backbone interact. energy: -0.752 local terms energy: -70.208577 where: bonds (distance) C4'-P energy: -13.146 bonds (distance) P-C4' energy: -12.360 flat angles C4'-P-C4' energy: -15.278 flat angles P-C4'-P energy: -12.969 tors. eta vs tors. theta energy: -16.456 Dist. restrs. and SS energy: 0.594 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 277 Temperature: 1.150000 Total energy: -212.556011 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -212.556011 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -212.892646 (E_RNA) where: Base-Base interactions energy: -144.117 where: short stacking energy: -64.300 Base-Backbone interact. energy: -0.035 local terms energy: -68.741338 where: bonds (distance) C4'-P energy: -11.956 bonds (distance) P-C4' energy: -11.075 flat angles C4'-P-C4' energy: -17.424 flat angles P-C4'-P energy: -9.434 tors. eta vs tors. theta energy: -18.851 Dist. restrs. and SS energy: 0.337 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 277 Temperature: 1.200000 Total energy: -169.556487 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -169.556487 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -169.813520 (E_RNA) where: Base-Base interactions energy: -101.345 where: short stacking energy: -49.788 Base-Backbone interact. energy: -0.269 local terms energy: -68.199964 where: bonds (distance) C4'-P energy: -14.326 bonds (distance) P-C4' energy: -19.320 flat angles C4'-P-C4' energy: -13.918 flat angles P-C4'-P energy: -9.642 tors. eta vs tors. theta energy: -10.994 Dist. restrs. and SS energy: 0.257 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 277 Temperature: 1.250000 Total energy: -186.448392 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -186.448392 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -186.525722 (E_RNA) where: Base-Base interactions energy: -118.970 where: short stacking energy: -58.410 Base-Backbone interact. energy: -0.040 local terms energy: -67.514778 where: bonds (distance) C4'-P energy: -11.950 bonds (distance) P-C4' energy: -15.573 flat angles C4'-P-C4' energy: -14.175 flat angles P-C4'-P energy: -13.047 tors. eta vs tors. theta energy: -12.770 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: 2 ===================================== Write number: 277 Temperature: 1.300000 Total energy: -184.312395 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -184.312395 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -184.341162 (E_RNA) where: Base-Base interactions energy: -125.101 where: short stacking energy: -58.598 Base-Backbone interact. energy: -0.271 local terms energy: -58.969044 where: bonds (distance) C4'-P energy: -10.734 bonds (distance) P-C4' energy: -13.936 flat angles C4'-P-C4' energy: -16.364 flat angles P-C4'-P energy: -7.497 tors. eta vs tors. theta energy: -10.438 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: 10, replica: 9 ===================================== Write number: 277 Temperature: 1.350000 Total energy: -171.810942 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -171.810942 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -171.810942 (E_RNA) where: Base-Base interactions energy: -120.829 where: short stacking energy: -53.699 Base-Backbone interact. energy: -0.175 local terms energy: -50.806904 where: bonds (distance) C4'-P energy: -8.529 bonds (distance) P-C4' energy: -12.913 flat angles C4'-P-C4' energy: -10.132 flat angles P-C4'-P energy: -8.809 tors. eta vs tors. theta energy: -10.425 Dist. restrs. and SS energy: 0.000 (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: 278 Temperature: 0.900000 Total energy: -248.751408 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -248.751408 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -248.927277 (E_RNA) where: Base-Base interactions energy: -164.190 where: short stacking energy: -77.591 Base-Backbone interact. energy: -0.447 local terms energy: -84.290619 where: bonds (distance) C4'-P energy: -15.127 bonds (distance) P-C4' energy: -15.241 flat angles C4'-P-C4' energy: -18.109 flat angles P-C4'-P energy: -13.282 tors. eta vs tors. theta energy: -22.532 Dist. restrs. and SS energy: 0.176 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 278 Temperature: 0.950000 Total energy: -243.173024 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -243.173024 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -243.699603 (E_RNA) where: Base-Base interactions energy: -163.303 where: short stacking energy: -66.623 Base-Backbone interact. energy: -0.216 local terms energy: -80.181299 where: bonds (distance) C4'-P energy: -14.566 bonds (distance) P-C4' energy: -15.871 flat angles C4'-P-C4' energy: -18.568 flat angles P-C4'-P energy: -10.295 tors. eta vs tors. theta energy: -20.882 Dist. restrs. and SS energy: 0.527 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 278 Temperature: 1.000000 Total energy: -232.713208 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -232.713208 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -233.471981 (E_RNA) where: Base-Base interactions energy: -156.738 where: short stacking energy: -65.833 Base-Backbone interact. energy: -0.156 local terms energy: -76.577245 where: bonds (distance) C4'-P energy: -17.009 bonds (distance) P-C4' energy: -17.268 flat angles C4'-P-C4' energy: -14.240 flat angles P-C4'-P energy: -8.851 tors. eta vs tors. theta energy: -19.209 Dist. restrs. and SS energy: 0.759 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 278 Temperature: 1.050000 Total energy: -209.958090 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -209.958090 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -210.030061 (E_RNA) where: Base-Base interactions energy: -141.209 where: short stacking energy: -65.466 Base-Backbone interact. energy: -0.032 local terms energy: -68.788764 where: bonds (distance) C4'-P energy: -12.064 bonds (distance) P-C4' energy: -14.248 flat angles C4'-P-C4' energy: -14.948 flat angles P-C4'-P energy: -10.973 tors. eta vs tors. theta energy: -16.556 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: 5, replica: 5 ===================================== Write number: 278 Temperature: 1.100000 Total energy: -210.877369 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -210.877369 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -211.131701 (E_RNA) where: Base-Base interactions energy: -136.568 where: short stacking energy: -54.120 Base-Backbone interact. energy: -0.096 local terms energy: -74.467398 where: bonds (distance) C4'-P energy: -16.659 bonds (distance) P-C4' energy: -15.702 flat angles C4'-P-C4' energy: -15.896 flat angles P-C4'-P energy: -8.742 tors. eta vs tors. theta energy: -17.469 Dist. restrs. and SS energy: 0.254 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 278 Temperature: 1.150000 Total energy: -220.967368 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -220.967368 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -221.245072 (E_RNA) where: Base-Base interactions energy: -142.439 where: short stacking energy: -61.817 Base-Backbone interact. energy: -1.404 local terms energy: -77.401574 where: bonds (distance) C4'-P energy: -18.424 bonds (distance) P-C4' energy: -16.464 flat angles C4'-P-C4' energy: -16.808 flat angles P-C4'-P energy: -4.545 tors. eta vs tors. theta energy: -21.160 Dist. restrs. and SS energy: 0.278 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 278 Temperature: 1.200000 Total energy: -179.104079 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -179.104079 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -179.249706 (E_RNA) where: Base-Base interactions energy: -116.550 where: short stacking energy: -55.940 Base-Backbone interact. energy: -0.063 local terms energy: -62.635862 where: bonds (distance) C4'-P energy: -14.478 bonds (distance) P-C4' energy: -16.833 flat angles C4'-P-C4' energy: -14.987 flat angles P-C4'-P energy: -2.045 tors. eta vs tors. theta energy: -14.292 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: 8 ===================================== Write number: 278 Temperature: 1.250000 Total energy: -162.922507 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -162.922507 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -163.070845 (E_RNA) where: Base-Base interactions energy: -98.103 where: short stacking energy: -56.011 Base-Backbone interact. energy: 0.448 local terms energy: -65.416334 where: bonds (distance) C4'-P energy: -15.831 bonds (distance) P-C4' energy: -12.443 flat angles C4'-P-C4' energy: -12.194 flat angles P-C4'-P energy: -9.522 tors. eta vs tors. theta energy: -15.426 Dist. restrs. and SS energy: 0.148 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 278 Temperature: 1.300000 Total energy: -171.287295 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -171.287295 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -171.619455 (E_RNA) where: Base-Base interactions energy: -111.009 where: short stacking energy: -54.661 Base-Backbone interact. energy: -0.084 local terms energy: -60.527330 where: bonds (distance) C4'-P energy: -15.474 bonds (distance) P-C4' energy: -12.709 flat angles C4'-P-C4' energy: -13.211 flat angles P-C4'-P energy: -2.448 tors. eta vs tors. theta energy: -16.684 Dist. restrs. and SS energy: 0.332 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 278 Temperature: 1.350000 Total energy: -170.545689 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -170.545689 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -170.624398 (E_RNA) where: Base-Base interactions energy: -119.951 where: short stacking energy: -57.371 Base-Backbone interact. energy: 5.300 local terms energy: -55.972956 where: bonds (distance) C4'-P energy: -7.560 bonds (distance) P-C4' energy: -17.023 flat angles C4'-P-C4' energy: -12.828 flat angles P-C4'-P energy: -7.209 tors. eta vs tors. theta energy: -11.354 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: 6 ===================================== Write number: 279 Temperature: 0.900000 Total energy: -245.639531 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -245.639531 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -246.030641 (E_RNA) where: Base-Base interactions energy: -164.712 where: short stacking energy: -76.160 Base-Backbone interact. energy: -0.159 local terms energy: -81.159992 where: bonds (distance) C4'-P energy: -14.135 bonds (distance) P-C4' energy: -14.454 flat angles C4'-P-C4' energy: -19.510 flat angles P-C4'-P energy: -10.901 tors. eta vs tors. theta energy: -22.161 Dist. restrs. and SS energy: 0.391 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 279 Temperature: 0.950000 Total energy: -234.644620 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -234.644620 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -234.731252 (E_RNA) where: Base-Base interactions energy: -164.277 where: short stacking energy: -66.610 Base-Backbone interact. energy: -0.079 local terms energy: -70.374694 where: bonds (distance) C4'-P energy: -16.212 bonds (distance) P-C4' energy: -13.285 flat angles C4'-P-C4' energy: -11.136 flat angles P-C4'-P energy: -6.270 tors. eta vs tors. theta energy: -23.473 Dist. restrs. and SS energy: 0.087 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 279 Temperature: 1.000000 Total energy: -235.497247 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -235.497247 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -235.708340 (E_RNA) where: Base-Base interactions energy: -162.124 where: short stacking energy: -66.485 Base-Backbone interact. energy: -0.214 local terms energy: -73.370592 where: bonds (distance) C4'-P energy: -16.042 bonds (distance) P-C4' energy: -15.307 flat angles C4'-P-C4' energy: -17.908 flat angles P-C4'-P energy: -8.429 tors. eta vs tors. theta energy: -15.685 Dist. restrs. and SS energy: 0.211 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 279 Temperature: 1.050000 Total energy: -201.773046 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -201.773046 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -202.280566 (E_RNA) where: Base-Base interactions energy: -135.122 where: short stacking energy: -62.570 Base-Backbone interact. energy: -0.796 local terms energy: -66.363207 where: bonds (distance) C4'-P energy: -12.109 bonds (distance) P-C4' energy: -17.294 flat angles C4'-P-C4' energy: -16.848 flat angles P-C4'-P energy: -9.419 tors. eta vs tors. theta energy: -10.694 Dist. restrs. and SS energy: 0.508 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 279 Temperature: 1.100000 Total energy: -211.763102 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -211.763102 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -211.787076 (E_RNA) where: Base-Base interactions energy: -139.269 where: short stacking energy: -69.367 Base-Backbone interact. energy: -0.350 local terms energy: -72.167643 where: bonds (distance) C4'-P energy: -12.201 bonds (distance) P-C4' energy: -15.985 flat angles C4'-P-C4' energy: -16.955 flat angles P-C4'-P energy: -7.554 tors. eta vs tors. theta energy: -19.473 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: 4 ===================================== Write number: 279 Temperature: 1.150000 Total energy: -207.574170 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -207.574170 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -208.070643 (E_RNA) where: Base-Base interactions energy: -141.073 where: short stacking energy: -59.009 Base-Backbone interact. energy: -0.538 local terms energy: -66.459470 where: bonds (distance) C4'-P energy: -10.893 bonds (distance) P-C4' energy: -13.154 flat angles C4'-P-C4' energy: -17.889 flat angles P-C4'-P energy: -10.090 tors. eta vs tors. theta energy: -14.432 Dist. restrs. and SS energy: 0.496 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 279 Temperature: 1.200000 Total energy: -201.434964 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -201.434964 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -201.528931 (E_RNA) where: Base-Base interactions energy: -131.596 where: short stacking energy: -66.842 Base-Backbone interact. energy: -0.259 local terms energy: -69.673909 where: bonds (distance) C4'-P energy: -11.448 bonds (distance) P-C4' energy: -15.024 flat angles C4'-P-C4' energy: -18.182 flat angles P-C4'-P energy: -8.335 tors. eta vs tors. theta energy: -16.685 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: 8 ===================================== Write number: 279 Temperature: 1.250000 Total energy: -180.672037 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -180.672037 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -180.709668 (E_RNA) where: Base-Base interactions energy: -107.667 where: short stacking energy: -57.284 Base-Backbone interact. energy: -0.027 local terms energy: -73.015665 where: bonds (distance) C4'-P energy: -12.995 bonds (distance) P-C4' energy: -17.104 flat angles C4'-P-C4' energy: -14.529 flat angles P-C4'-P energy: -13.867 tors. eta vs tors. theta energy: -14.521 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: 9, replica: 9 ===================================== Write number: 279 Temperature: 1.300000 Total energy: -170.456081 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -170.456081 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -170.456081 (E_RNA) where: Base-Base interactions energy: -115.179 where: short stacking energy: -49.489 Base-Backbone interact. energy: -3.428 local terms energy: -51.848849 where: bonds (distance) C4'-P energy: -15.029 bonds (distance) P-C4' energy: -9.564 flat angles C4'-P-C4' energy: -9.063 flat angles P-C4'-P energy: -8.931 tors. eta vs tors. theta energy: -9.262 Dist. restrs. and SS energy: 0.000 (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: 279 Temperature: 1.350000 Total energy: -144.974460 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -144.974460 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -145.053751 (E_RNA) where: Base-Base interactions energy: -94.172 where: short stacking energy: -31.646 Base-Backbone interact. energy: -0.187 local terms energy: -50.694636 where: bonds (distance) C4'-P energy: -13.912 bonds (distance) P-C4' energy: -15.457 flat angles C4'-P-C4' energy: -12.547 flat angles P-C4'-P energy: -3.771 tors. eta vs tors. theta energy: -5.008 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: 3 ===================================== Write number: 280 Temperature: 0.900000 Total energy: -243.883705 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -243.883705 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -243.883705 (E_RNA) where: Base-Base interactions energy: -162.010 where: short stacking energy: -70.170 Base-Backbone interact. energy: -1.310 local terms energy: -80.564087 where: bonds (distance) C4'-P energy: -15.716 bonds (distance) P-C4' energy: -16.114 flat angles C4'-P-C4' energy: -15.034 flat angles P-C4'-P energy: -10.594 tors. eta vs tors. theta energy: -23.106 Dist. restrs. and SS energy: 0.000 (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: 280 Temperature: 0.950000 Total energy: -235.810192 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -235.810192 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -236.073834 (E_RNA) where: Base-Base interactions energy: -156.115 where: short stacking energy: -72.287 Base-Backbone interact. energy: -0.346 local terms energy: -79.612426 where: bonds (distance) C4'-P energy: -11.477 bonds (distance) P-C4' energy: -17.052 flat angles C4'-P-C4' energy: -18.183 flat angles P-C4'-P energy: -11.323 tors. eta vs tors. theta energy: -21.577 Dist. restrs. and SS energy: 0.264 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 280 Temperature: 1.000000 Total energy: -223.684709 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -223.684709 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -223.684709 (E_RNA) where: Base-Base interactions energy: -140.118 where: short stacking energy: -72.169 Base-Backbone interact. energy: -0.850 local terms energy: -82.716225 where: bonds (distance) C4'-P energy: -17.350 bonds (distance) P-C4' energy: -15.555 flat angles C4'-P-C4' energy: -17.670 flat angles P-C4'-P energy: -12.313 tors. eta vs tors. theta energy: -19.828 Dist. restrs. and SS energy: 0.000 (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: 280 Temperature: 1.050000 Total energy: -195.654641 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -195.654641 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -195.882289 (E_RNA) where: Base-Base interactions energy: -131.824 where: short stacking energy: -62.182 Base-Backbone interact. energy: -0.085 local terms energy: -63.973447 where: bonds (distance) C4'-P energy: -6.748 bonds (distance) P-C4' energy: -15.292 flat angles C4'-P-C4' energy: -17.408 flat angles P-C4'-P energy: -7.163 tors. eta vs tors. theta energy: -17.363 Dist. restrs. and SS energy: 0.228 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 280 Temperature: 1.100000 Total energy: -217.651955 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -217.651955 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -217.817814 (E_RNA) where: Base-Base interactions energy: -139.440 where: short stacking energy: -68.736 Base-Backbone interact. energy: -0.081 local terms energy: -78.297127 where: bonds (distance) C4'-P energy: -16.982 bonds (distance) P-C4' energy: -13.131 flat angles C4'-P-C4' energy: -15.427 flat angles P-C4'-P energy: -12.176 tors. eta vs tors. theta energy: -20.581 Dist. restrs. and SS energy: 0.166 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 280 Temperature: 1.150000 Total energy: -217.610629 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -217.610629 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -217.816766 (E_RNA) where: Base-Base interactions energy: -148.188 where: short stacking energy: -60.957 Base-Backbone interact. energy: -0.003 local terms energy: -69.626344 where: bonds (distance) C4'-P energy: -15.894 bonds (distance) P-C4' energy: -15.331 flat angles C4'-P-C4' energy: -16.344 flat angles P-C4'-P energy: -4.274 tors. eta vs tors. theta energy: -17.784 Dist. restrs. and SS energy: 0.206 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 280 Temperature: 1.200000 Total energy: -179.862608 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -179.862608 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -179.881475 (E_RNA) where: Base-Base interactions energy: -120.051 where: short stacking energy: -54.207 Base-Backbone interact. energy: -0.375 local terms energy: -59.455091 where: bonds (distance) C4'-P energy: -6.786 bonds (distance) P-C4' energy: -17.308 flat angles C4'-P-C4' energy: -16.546 flat angles P-C4'-P energy: -6.703 tors. eta vs tors. theta energy: -12.112 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: 1 ===================================== Write number: 280 Temperature: 1.250000 Total energy: -195.973901 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -195.973901 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -196.287932 (E_RNA) where: Base-Base interactions energy: -130.075 where: short stacking energy: -55.299 Base-Backbone interact. energy: -0.868 local terms energy: -65.345166 where: bonds (distance) C4'-P energy: -12.094 bonds (distance) P-C4' energy: -15.850 flat angles C4'-P-C4' energy: -13.387 flat angles P-C4'-P energy: -11.731 tors. eta vs tors. theta energy: -12.283 Dist. restrs. and SS energy: 0.314 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 280 Temperature: 1.300000 Total energy: -168.024446 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -168.024446 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -168.193773 (E_RNA) where: Base-Base interactions energy: -111.410 where: short stacking energy: -44.143 Base-Backbone interact. energy: 0.628 local terms energy: -57.411630 where: bonds (distance) C4'-P energy: -6.282 bonds (distance) P-C4' energy: -14.852 flat angles C4'-P-C4' energy: -15.051 flat angles P-C4'-P energy: -9.338 tors. eta vs tors. theta energy: -11.888 Dist. restrs. and SS energy: 0.169 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 280 Temperature: 1.350000 Total energy: -146.492004 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -146.492004 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -146.566973 (E_RNA) where: Base-Base interactions energy: -88.668 where: short stacking energy: -39.636 Base-Backbone interact. energy: -0.138 local terms energy: -57.760570 where: bonds (distance) C4'-P energy: -13.006 bonds (distance) P-C4' energy: -16.280 flat angles C4'-P-C4' energy: -14.994 flat angles P-C4'-P energy: -7.979 tors. eta vs tors. theta energy: -5.502 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: 3 ===================================== Write number: 281 Temperature: 0.900000 Total energy: -243.555948 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -243.555948 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -243.760529 (E_RNA) where: Base-Base interactions energy: -155.848 where: short stacking energy: -71.478 Base-Backbone interact. energy: -0.210 local terms energy: -87.703038 where: bonds (distance) C4'-P energy: -14.684 bonds (distance) P-C4' energy: -14.595 flat angles C4'-P-C4' energy: -18.765 flat angles P-C4'-P energy: -15.917 tors. eta vs tors. theta energy: -23.742 Dist. restrs. and SS energy: 0.205 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 281 Temperature: 0.950000 Total energy: -251.174703 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -251.174703 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -251.560262 (E_RNA) where: Base-Base interactions energy: -166.083 where: short stacking energy: -74.090 Base-Backbone interact. energy: -1.800 local terms energy: -83.677660 where: bonds (distance) C4'-P energy: -16.846 bonds (distance) P-C4' energy: -18.075 flat angles C4'-P-C4' energy: -13.051 flat angles P-C4'-P energy: -11.533 tors. eta vs tors. theta energy: -24.172 Dist. restrs. and SS energy: 0.386 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 281 Temperature: 1.000000 Total energy: -236.422046 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -236.422046 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -236.698634 (E_RNA) where: Base-Base interactions energy: -158.139 where: short stacking energy: -76.158 Base-Backbone interact. energy: -0.282 local terms energy: -78.278354 where: bonds (distance) C4'-P energy: -15.004 bonds (distance) P-C4' energy: -15.631 flat angles C4'-P-C4' energy: -14.047 flat angles P-C4'-P energy: -11.597 tors. eta vs tors. theta energy: -21.998 Dist. restrs. and SS energy: 0.277 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 281 Temperature: 1.050000 Total energy: -212.417037 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -212.417037 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -212.429409 (E_RNA) where: Base-Base interactions energy: -137.673 where: short stacking energy: -54.636 Base-Backbone interact. energy: 0.002 local terms energy: -74.758004 where: bonds (distance) C4'-P energy: -15.397 bonds (distance) P-C4' energy: -14.154 flat angles C4'-P-C4' energy: -15.618 flat angles P-C4'-P energy: -12.422 tors. eta vs tors. theta energy: -17.167 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: 7 ===================================== Write number: 281 Temperature: 1.100000 Total energy: -213.753188 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -213.753188 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -213.876175 (E_RNA) where: Base-Base interactions energy: -137.442 where: short stacking energy: -66.654 Base-Backbone interact. energy: -0.130 local terms energy: -76.304080 where: bonds (distance) C4'-P energy: -16.925 bonds (distance) P-C4' energy: -16.018 flat angles C4'-P-C4' energy: -17.852 flat angles P-C4'-P energy: -7.997 tors. eta vs tors. theta energy: -17.512 Dist. restrs. and SS energy: 0.123 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 281 Temperature: 1.150000 Total energy: -196.557252 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -196.557252 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -196.626917 (E_RNA) where: Base-Base interactions energy: -126.875 where: short stacking energy: -61.700 Base-Backbone interact. energy: -0.196 local terms energy: -69.555702 where: bonds (distance) C4'-P energy: -13.757 bonds (distance) P-C4' energy: -14.696 flat angles C4'-P-C4' energy: -17.425 flat angles P-C4'-P energy: -11.281 tors. eta vs tors. theta energy: -12.397 Dist. restrs. and SS energy: 0.070 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 281 Temperature: 1.200000 Total energy: -192.767965 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -192.767965 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -192.767965 (E_RNA) where: Base-Base interactions energy: -125.806 where: short stacking energy: -59.168 Base-Backbone interact. energy: -0.100 local terms energy: -66.861664 where: bonds (distance) C4'-P energy: -4.270 bonds (distance) P-C4' energy: -16.392 flat angles C4'-P-C4' energy: -16.541 flat angles P-C4'-P energy: -10.682 tors. eta vs tors. theta energy: -18.977 Dist. restrs. and SS energy: 0.000 (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: 281 Temperature: 1.250000 Total energy: -169.606452 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -169.606452 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -169.618385 (E_RNA) where: Base-Base interactions energy: -108.873 where: short stacking energy: -53.206 Base-Backbone interact. energy: -0.387 local terms energy: -60.358395 where: bonds (distance) C4'-P energy: -13.212 bonds (distance) P-C4' energy: -14.514 flat angles C4'-P-C4' energy: -13.039 flat angles P-C4'-P energy: -11.720 tors. eta vs tors. theta energy: -7.874 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: 281 Temperature: 1.300000 Total energy: -157.421645 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -157.421645 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -159.621206 (E_RNA) where: Base-Base interactions energy: -104.315 where: short stacking energy: -49.365 Base-Backbone interact. energy: -0.092 local terms energy: -55.214339 where: bonds (distance) C4'-P energy: -14.970 bonds (distance) P-C4' energy: -10.038 flat angles C4'-P-C4' energy: -10.055 flat angles P-C4'-P energy: -7.196 tors. eta vs tors. theta energy: -12.955 Dist. restrs. and SS energy: 2.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 281 Temperature: 1.350000 Total energy: -151.925034 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -151.925034 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -151.934643 (E_RNA) where: Base-Base interactions energy: -92.623 where: short stacking energy: -39.919 Base-Backbone interact. energy: -0.073 local terms energy: -59.238963 where: bonds (distance) C4'-P energy: -13.520 bonds (distance) P-C4' energy: -13.517 flat angles C4'-P-C4' energy: -14.616 flat angles P-C4'-P energy: -7.559 tors. eta vs tors. theta energy: -10.025 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: 6 ===================================== Write number: 282 Temperature: 0.900000 Total energy: -244.719228 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -244.719228 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -244.857644 (E_RNA) where: Base-Base interactions energy: -162.742 where: short stacking energy: -68.067 Base-Backbone interact. energy: -0.787 local terms energy: -81.328295 where: bonds (distance) C4'-P energy: -16.515 bonds (distance) P-C4' energy: -13.770 flat angles C4'-P-C4' energy: -15.674 flat angles P-C4'-P energy: -13.422 tors. eta vs tors. theta energy: -21.947 Dist. restrs. and SS energy: 0.138 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 282 Temperature: 0.950000 Total energy: -227.727627 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -227.727627 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -227.924826 (E_RNA) where: Base-Base interactions energy: -157.313 where: short stacking energy: -64.107 Base-Backbone interact. energy: 0.490 local terms energy: -71.101651 where: bonds (distance) C4'-P energy: -14.239 bonds (distance) P-C4' energy: -15.807 flat angles C4'-P-C4' energy: -16.167 flat angles P-C4'-P energy: -6.160 tors. eta vs tors. theta energy: -18.729 Dist. restrs. and SS energy: 0.197 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 282 Temperature: 1.000000 Total energy: -235.458716 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -235.458716 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -235.832298 (E_RNA) where: Base-Base interactions energy: -153.046 where: short stacking energy: -72.083 Base-Backbone interact. energy: -0.104 local terms energy: -82.682410 where: bonds (distance) C4'-P energy: -13.554 bonds (distance) P-C4' energy: -16.259 flat angles C4'-P-C4' energy: -17.013 flat angles P-C4'-P energy: -12.157 tors. eta vs tors. theta energy: -23.698 Dist. restrs. and SS energy: 0.374 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 282 Temperature: 1.050000 Total energy: -219.371700 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -219.371700 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -219.535666 (E_RNA) where: Base-Base interactions energy: -138.848 where: short stacking energy: -69.477 Base-Backbone interact. energy: 1.204 local terms energy: -81.892002 where: bonds (distance) C4'-P energy: -14.221 bonds (distance) P-C4' energy: -18.165 flat angles C4'-P-C4' energy: -16.900 flat angles P-C4'-P energy: -12.289 tors. eta vs tors. theta energy: -20.317 Dist. restrs. and SS energy: 0.164 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 282 Temperature: 1.100000 Total energy: -221.735461 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -221.735461 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -221.764034 (E_RNA) where: Base-Base interactions energy: -154.313 where: short stacking energy: -64.313 Base-Backbone interact. energy: -0.686 local terms energy: -66.765368 where: bonds (distance) C4'-P energy: -16.904 bonds (distance) P-C4' energy: -11.114 flat angles C4'-P-C4' energy: -11.001 flat angles P-C4'-P energy: -11.571 tors. eta vs tors. theta energy: -16.176 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: 8 ===================================== Write number: 282 Temperature: 1.150000 Total energy: -172.475316 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -172.475316 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -172.573968 (E_RNA) where: Base-Base interactions energy: -102.957 where: short stacking energy: -55.061 Base-Backbone interact. energy: -0.076 local terms energy: -69.541171 where: bonds (distance) C4'-P energy: -15.698 bonds (distance) P-C4' energy: -15.714 flat angles C4'-P-C4' energy: -16.479 flat angles P-C4'-P energy: -11.218 tors. eta vs tors. theta energy: -10.432 Dist. restrs. and SS energy: 0.099 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 282 Temperature: 1.200000 Total energy: -203.512752 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -203.512752 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -203.949415 (E_RNA) where: Base-Base interactions energy: -133.670 where: short stacking energy: -67.129 Base-Backbone interact. energy: 1.639 local terms energy: -71.918407 where: bonds (distance) C4'-P energy: -9.965 bonds (distance) P-C4' energy: -14.053 flat angles C4'-P-C4' energy: -16.239 flat angles P-C4'-P energy: -12.046 tors. eta vs tors. theta energy: -19.616 Dist. restrs. and SS energy: 0.437 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 282 Temperature: 1.250000 Total energy: -180.946221 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -180.946221 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -180.966565 (E_RNA) where: Base-Base interactions energy: -114.876 where: short stacking energy: -49.402 Base-Backbone interact. energy: 0.598 local terms energy: -66.688025 where: bonds (distance) C4'-P energy: -14.469 bonds (distance) P-C4' energy: -14.852 flat angles C4'-P-C4' energy: -12.116 flat angles P-C4'-P energy: -9.866 tors. eta vs tors. theta energy: -15.385 Dist. restrs. and SS energy: 0.020 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 282 Temperature: 1.300000 Total energy: -158.746084 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -158.746084 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -158.784982 (E_RNA) where: Base-Base interactions energy: -88.793 where: short stacking energy: -35.059 Base-Backbone interact. energy: 0.606 local terms energy: -70.598233 where: bonds (distance) C4'-P energy: -12.678 bonds (distance) P-C4' energy: -18.823 flat angles C4'-P-C4' energy: -17.514 flat angles P-C4'-P energy: -10.527 tors. eta vs tors. theta energy: -11.055 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: 10, replica: 1 ===================================== Write number: 282 Temperature: 1.350000 Total energy: -164.441040 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -164.441040 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -164.466429 (E_RNA) where: Base-Base interactions energy: -108.597 where: short stacking energy: -43.857 Base-Backbone interact. energy: 0.227 local terms energy: -56.096919 where: bonds (distance) C4'-P energy: -11.643 bonds (distance) P-C4' energy: -15.732 flat angles C4'-P-C4' energy: -11.165 flat angles P-C4'-P energy: -10.906 tors. eta vs tors. theta energy: -6.652 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: 6 ===================================== Write number: 283 Temperature: 0.900000 Total energy: -242.769540 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -242.769540 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -242.769540 (E_RNA) where: Base-Base interactions energy: -155.611 where: short stacking energy: -66.755 Base-Backbone interact. energy: -0.483 local terms energy: -86.675239 where: bonds (distance) C4'-P energy: -18.850 bonds (distance) P-C4' energy: -17.097 flat angles C4'-P-C4' energy: -17.350 flat angles P-C4'-P energy: -11.535 tors. eta vs tors. theta energy: -21.844 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 283 Temperature: 0.950000 Total energy: -241.225168 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -241.225168 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -241.286675 (E_RNA) where: Base-Base interactions energy: -159.110 where: short stacking energy: -74.281 Base-Backbone interact. energy: -0.024 local terms energy: -82.152541 where: bonds (distance) C4'-P energy: -14.359 bonds (distance) P-C4' energy: -15.466 flat angles C4'-P-C4' energy: -16.198 flat angles P-C4'-P energy: -13.405 tors. eta vs tors. theta energy: -22.725 Dist. restrs. and SS energy: 0.062 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 283 Temperature: 1.000000 Total energy: -223.637703 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -223.637703 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -223.677714 (E_RNA) where: Base-Base interactions energy: -144.373 where: short stacking energy: -70.433 Base-Backbone interact. energy: -1.292 local terms energy: -78.012443 where: bonds (distance) C4'-P energy: -13.815 bonds (distance) P-C4' energy: -15.843 flat angles C4'-P-C4' energy: -17.178 flat angles P-C4'-P energy: -13.195 tors. eta vs tors. theta energy: -17.981 Dist. restrs. and SS energy: 0.040 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 283 Temperature: 1.050000 Total energy: -224.771977 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -224.771977 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -224.834103 (E_RNA) where: Base-Base interactions energy: -151.797 where: short stacking energy: -60.372 Base-Backbone interact. energy: -0.436 local terms energy: -72.601646 where: bonds (distance) C4'-P energy: -12.864 bonds (distance) P-C4' energy: -15.414 flat angles C4'-P-C4' energy: -15.059 flat angles P-C4'-P energy: -10.671 tors. eta vs tors. theta energy: -18.593 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: 10 ===================================== Write number: 283 Temperature: 1.100000 Total energy: -202.410692 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -202.410692 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -203.109902 (E_RNA) where: Base-Base interactions energy: -140.402 where: short stacking energy: -57.841 Base-Backbone interact. energy: -0.117 local terms energy: -62.590502 where: bonds (distance) C4'-P energy: -15.078 bonds (distance) P-C4' energy: -12.958 flat angles C4'-P-C4' energy: -10.923 flat angles P-C4'-P energy: -8.690 tors. eta vs tors. theta energy: -14.943 Dist. restrs. and SS energy: 0.699 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 283 Temperature: 1.150000 Total energy: -217.193384 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -217.193384 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -217.296132 (E_RNA) where: Base-Base interactions energy: -140.736 where: short stacking energy: -62.553 Base-Backbone interact. energy: 1.248 local terms energy: -77.808481 where: bonds (distance) C4'-P energy: -13.460 bonds (distance) P-C4' energy: -15.730 flat angles C4'-P-C4' energy: -18.282 flat angles P-C4'-P energy: -9.347 tors. eta vs tors. theta energy: -20.990 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: 8 ===================================== Write number: 283 Temperature: 1.200000 Total energy: -182.862577 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -182.862577 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -182.937651 (E_RNA) where: Base-Base interactions energy: -116.695 where: short stacking energy: -48.295 Base-Backbone interact. energy: -0.173 local terms energy: -66.069213 where: bonds (distance) C4'-P energy: -16.280 bonds (distance) P-C4' energy: -13.518 flat angles C4'-P-C4' energy: -16.206 flat angles P-C4'-P energy: -6.487 tors. eta vs tors. theta energy: -13.578 Dist. restrs. and SS energy: 0.075 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 283 Temperature: 1.250000 Total energy: -177.741530 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -177.741530 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -177.783729 (E_RNA) where: Base-Base interactions energy: -116.894 where: short stacking energy: -48.134 Base-Backbone interact. energy: -0.148 local terms energy: -60.741977 where: bonds (distance) C4'-P energy: -7.183 bonds (distance) P-C4' energy: -16.808 flat angles C4'-P-C4' energy: -12.658 flat angles P-C4'-P energy: -12.103 tors. eta vs tors. theta energy: -11.990 Dist. restrs. and SS energy: 0.042 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 283 Temperature: 1.300000 Total energy: -175.239426 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -175.239426 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -175.651004 (E_RNA) where: Base-Base interactions energy: -98.742 where: short stacking energy: -47.016 Base-Backbone interact. energy: -1.899 local terms energy: -75.009171 where: bonds (distance) C4'-P energy: -16.271 bonds (distance) P-C4' energy: -16.818 flat angles C4'-P-C4' energy: -13.618 flat angles P-C4'-P energy: -13.648 tors. eta vs tors. theta energy: -14.654 Dist. restrs. and SS energy: 0.412 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 283 Temperature: 1.350000 Total energy: -149.855444 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -149.855444 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -150.126806 (E_RNA) where: Base-Base interactions energy: -96.798 where: short stacking energy: -50.094 Base-Backbone interact. energy: -0.242 local terms energy: -53.086661 where: bonds (distance) C4'-P energy: -11.725 bonds (distance) P-C4' energy: -15.475 flat angles C4'-P-C4' energy: -11.709 flat angles P-C4'-P energy: -2.802 tors. eta vs tors. theta energy: -11.376 Dist. restrs. and SS energy: 0.271 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 284 Temperature: 0.900000 Total energy: -252.580877 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -252.580877 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -252.895563 (E_RNA) where: Base-Base interactions energy: -169.514 where: short stacking energy: -75.116 Base-Backbone interact. energy: -0.001 local terms energy: -83.381229 where: bonds (distance) C4'-P energy: -18.166 bonds (distance) P-C4' energy: -16.942 flat angles C4'-P-C4' energy: -14.011 flat angles P-C4'-P energy: -12.375 tors. eta vs tors. theta energy: -21.887 Dist. restrs. and SS energy: 0.315 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 284 Temperature: 0.950000 Total energy: -233.255362 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -233.255362 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -233.325685 (E_RNA) where: Base-Base interactions energy: -156.036 where: short stacking energy: -66.333 Base-Backbone interact. energy: -0.238 local terms energy: -77.051367 where: bonds (distance) C4'-P energy: -15.332 bonds (distance) P-C4' energy: -18.101 flat angles C4'-P-C4' energy: -18.328 flat angles P-C4'-P energy: -4.232 tors. eta vs tors. theta energy: -21.058 Dist. restrs. and SS energy: 0.070 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 284 Temperature: 1.000000 Total energy: -232.782063 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -232.782063 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -232.875052 (E_RNA) where: Base-Base interactions energy: -151.075 where: short stacking energy: -70.739 Base-Backbone interact. energy: -0.017 local terms energy: -81.783497 where: bonds (distance) C4'-P energy: -16.119 bonds (distance) P-C4' energy: -15.702 flat angles C4'-P-C4' energy: -17.737 flat angles P-C4'-P energy: -12.547 tors. eta vs tors. theta energy: -19.680 Dist. restrs. and SS energy: 0.093 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 284 Temperature: 1.050000 Total energy: -208.391650 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -208.391650 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -208.449746 (E_RNA) where: Base-Base interactions energy: -132.066 where: short stacking energy: -62.104 Base-Backbone interact. energy: 0.044 local terms energy: -76.427852 where: bonds (distance) C4'-P energy: -17.773 bonds (distance) P-C4' energy: -13.972 flat angles C4'-P-C4' energy: -17.363 flat angles P-C4'-P energy: -9.734 tors. eta vs tors. theta energy: -17.585 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: 5 ===================================== Write number: 284 Temperature: 1.100000 Total energy: -229.577953 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -229.577953 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -230.326549 (E_RNA) where: Base-Base interactions energy: -156.320 where: short stacking energy: -61.838 Base-Backbone interact. energy: -0.160 local terms energy: -73.846551 where: bonds (distance) C4'-P energy: -11.663 bonds (distance) P-C4' energy: -12.783 flat angles C4'-P-C4' energy: -17.295 flat angles P-C4'-P energy: -11.437 tors. eta vs tors. theta energy: -20.669 Dist. restrs. and SS energy: 0.749 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 284 Temperature: 1.150000 Total energy: -189.995102 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -189.995102 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -190.025463 (E_RNA) where: Base-Base interactions energy: -119.139 where: short stacking energy: -60.197 Base-Backbone interact. energy: -0.003 local terms energy: -70.883908 where: bonds (distance) C4'-P energy: -11.386 bonds (distance) P-C4' energy: -13.219 flat angles C4'-P-C4' energy: -18.715 flat angles P-C4'-P energy: -12.306 tors. eta vs tors. theta energy: -15.259 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: 7, replica: 2 ===================================== Write number: 284 Temperature: 1.200000 Total energy: -183.165552 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -183.165552 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -183.377592 (E_RNA) where: Base-Base interactions energy: -122.332 where: short stacking energy: -56.342 Base-Backbone interact. energy: -0.997 local terms energy: -60.048793 where: bonds (distance) C4'-P energy: -12.140 bonds (distance) P-C4' energy: -14.075 flat angles C4'-P-C4' energy: -13.041 flat angles P-C4'-P energy: -10.223 tors. eta vs tors. theta energy: -10.569 Dist. restrs. and SS energy: 0.212 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 284 Temperature: 1.250000 Total energy: -164.562148 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -164.562148 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -164.611018 (E_RNA) where: Base-Base interactions energy: -105.717 where: short stacking energy: -47.146 Base-Backbone interact. energy: -0.129 local terms energy: -58.765222 where: bonds (distance) C4'-P energy: -16.957 bonds (distance) P-C4' energy: -12.172 flat angles C4'-P-C4' energy: -15.910 flat angles P-C4'-P energy: -4.571 tors. eta vs tors. theta energy: -9.155 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: 1 ===================================== Write number: 284 Temperature: 1.300000 Total energy: -163.497641 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -163.497641 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -163.587831 (E_RNA) where: Base-Base interactions energy: -108.795 where: short stacking energy: -52.130 Base-Backbone interact. energy: -0.384 local terms energy: -54.408718 where: bonds (distance) C4'-P energy: -14.664 bonds (distance) P-C4' energy: -13.348 flat angles C4'-P-C4' energy: -7.660 flat angles P-C4'-P energy: -7.679 tors. eta vs tors. theta energy: -11.057 Dist. restrs. and SS energy: 0.090 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 284 Temperature: 1.350000 Total energy: -153.687797 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -153.687797 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -154.340594 (E_RNA) where: Base-Base interactions energy: -101.177 where: short stacking energy: -51.579 Base-Backbone interact. energy: -0.323 local terms energy: -52.840005 where: bonds (distance) C4'-P energy: -13.084 bonds (distance) P-C4' energy: -15.187 flat angles C4'-P-C4' energy: -8.838 flat angles P-C4'-P energy: -4.088 tors. eta vs tors. theta energy: -11.644 Dist. restrs. and SS energy: 0.653 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 285 Temperature: 0.900000 Total energy: -242.690158 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -242.690158 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -242.976435 (E_RNA) where: Base-Base interactions energy: -163.010 where: short stacking energy: -67.438 Base-Backbone interact. energy: -0.158 local terms energy: -79.808558 where: bonds (distance) C4'-P energy: -16.481 bonds (distance) P-C4' energy: -17.657 flat angles C4'-P-C4' energy: -17.401 flat angles P-C4'-P energy: -8.149 tors. eta vs tors. theta energy: -20.120 Dist. restrs. and SS energy: 0.286 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 285 Temperature: 0.950000 Total energy: -233.712933 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -233.712933 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -233.824362 (E_RNA) where: Base-Base interactions energy: -156.159 where: short stacking energy: -65.086 Base-Backbone interact. energy: -0.203 local terms energy: -77.462704 where: bonds (distance) C4'-P energy: -12.209 bonds (distance) P-C4' energy: -16.132 flat angles C4'-P-C4' energy: -14.902 flat angles P-C4'-P energy: -11.421 tors. eta vs tors. theta energy: -22.799 Dist. restrs. and SS energy: 0.111 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 285 Temperature: 1.000000 Total energy: -229.463819 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -229.463819 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -229.484000 (E_RNA) where: Base-Base interactions energy: -153.556 where: short stacking energy: -68.473 Base-Backbone interact. energy: -0.026 local terms energy: -75.901561 where: bonds (distance) C4'-P energy: -12.148 bonds (distance) P-C4' energy: -16.592 flat angles C4'-P-C4' energy: -15.076 flat angles P-C4'-P energy: -12.087 tors. eta vs tors. theta energy: -20.000 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: 5 ===================================== Write number: 285 Temperature: 1.050000 Total energy: -234.801029 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -234.801029 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -234.874820 (E_RNA) where: Base-Base interactions energy: -163.488 where: short stacking energy: -61.767 Base-Backbone interact. energy: -0.022 local terms energy: -71.364977 where: bonds (distance) C4'-P energy: -14.068 bonds (distance) P-C4' energy: -14.718 flat angles C4'-P-C4' energy: -15.835 flat angles P-C4'-P energy: -7.451 tors. eta vs tors. theta energy: -19.293 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: 3 ===================================== Write number: 285 Temperature: 1.100000 Total energy: -235.015998 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -235.015998 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -235.567706 (E_RNA) where: Base-Base interactions energy: -152.970 where: short stacking energy: -68.711 Base-Backbone interact. energy: -0.674 local terms energy: -81.923676 where: bonds (distance) C4'-P energy: -16.453 bonds (distance) P-C4' energy: -17.051 flat angles C4'-P-C4' energy: -17.049 flat angles P-C4'-P energy: -8.361 tors. eta vs tors. theta energy: -23.011 Dist. restrs. and SS energy: 0.552 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 285 Temperature: 1.150000 Total energy: -192.777079 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -192.777079 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -192.797993 (E_RNA) where: Base-Base interactions energy: -128.525 where: short stacking energy: -65.420 Base-Backbone interact. energy: -0.239 local terms energy: -64.034192 where: bonds (distance) C4'-P energy: -11.261 bonds (distance) P-C4' energy: -17.794 flat angles C4'-P-C4' energy: -11.086 flat angles P-C4'-P energy: -11.084 tors. eta vs tors. theta energy: -12.809 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: 10 ===================================== Write number: 285 Temperature: 1.200000 Total energy: -190.638826 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -190.638826 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -190.642105 (E_RNA) where: Base-Base interactions energy: -125.623 where: short stacking energy: -63.059 Base-Backbone interact. energy: -0.109 local terms energy: -64.910836 where: bonds (distance) C4'-P energy: -14.250 bonds (distance) P-C4' energy: -16.693 flat angles C4'-P-C4' energy: -7.975 flat angles P-C4'-P energy: -10.385 tors. eta vs tors. theta energy: -15.608 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: 8, replica: 1 ===================================== Write number: 285 Temperature: 1.250000 Total energy: -161.699393 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -161.699393 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -161.852767 (E_RNA) where: Base-Base interactions energy: -97.040 where: short stacking energy: -50.193 Base-Backbone interact. energy: -0.061 local terms energy: -64.752229 where: bonds (distance) C4'-P energy: -13.245 bonds (distance) P-C4' energy: -18.175 flat angles C4'-P-C4' energy: -15.371 flat angles P-C4'-P energy: -8.681 tors. eta vs tors. theta energy: -9.281 Dist. restrs. and SS energy: 0.153 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 285 Temperature: 1.300000 Total energy: -154.885075 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -154.885075 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -155.191132 (E_RNA) where: Base-Base interactions energy: -95.317 where: short stacking energy: -42.851 Base-Backbone interact. energy: -0.116 local terms energy: -59.757662 where: bonds (distance) C4'-P energy: -13.530 bonds (distance) P-C4' energy: -17.401 flat angles C4'-P-C4' energy: -12.914 flat angles P-C4'-P energy: -7.621 tors. eta vs tors. theta energy: -8.291 Dist. restrs. and SS energy: 0.306 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 285 Temperature: 1.350000 Total energy: -152.669549 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -152.669549 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -152.848547 (E_RNA) where: Base-Base interactions energy: -98.563 where: short stacking energy: -45.047 Base-Backbone interact. energy: -2.108 local terms energy: -52.177406 where: bonds (distance) C4'-P energy: -12.263 bonds (distance) P-C4' energy: -7.284 flat angles C4'-P-C4' energy: -14.270 flat angles P-C4'-P energy: -8.827 tors. eta vs tors. theta energy: -9.534 Dist. restrs. and SS energy: 0.179 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 286 Temperature: 0.900000 Total energy: -244.281812 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -244.281812 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -244.308047 (E_RNA) where: Base-Base interactions energy: -165.187 where: short stacking energy: -73.400 Base-Backbone interact. energy: -0.658 local terms energy: -78.462544 where: bonds (distance) C4'-P energy: -14.399 bonds (distance) P-C4' energy: -14.197 flat angles C4'-P-C4' energy: -19.153 flat angles P-C4'-P energy: -10.171 tors. eta vs tors. theta energy: -20.542 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: 2, replica: 7 ===================================== Write number: 286 Temperature: 0.950000 Total energy: -234.993307 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -234.993307 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -234.998535 (E_RNA) where: Base-Base interactions energy: -152.470 where: short stacking energy: -72.872 Base-Backbone interact. energy: -0.815 local terms energy: -81.713372 where: bonds (distance) C4'-P energy: -14.872 bonds (distance) P-C4' energy: -17.957 flat angles C4'-P-C4' energy: -13.467 flat angles P-C4'-P energy: -12.466 tors. eta vs tors. theta energy: -22.951 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: 3, replica: 5 ===================================== Write number: 286 Temperature: 1.000000 Total energy: -231.074247 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -231.074247 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -231.460295 (E_RNA) where: Base-Base interactions energy: -156.222 where: short stacking energy: -69.856 Base-Backbone interact. energy: -0.018 local terms energy: -75.220612 where: bonds (distance) C4'-P energy: -14.454 bonds (distance) P-C4' energy: -15.486 flat angles C4'-P-C4' energy: -18.824 flat angles P-C4'-P energy: -7.608 tors. eta vs tors. theta energy: -18.848 Dist. restrs. and SS energy: 0.386 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 286 Temperature: 1.050000 Total energy: -216.641985 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -216.641985 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -216.679469 (E_RNA) where: Base-Base interactions energy: -155.998 where: short stacking energy: -57.432 Base-Backbone interact. energy: -0.410 local terms energy: -60.271780 where: bonds (distance) C4'-P energy: -16.646 bonds (distance) P-C4' energy: -10.391 flat angles C4'-P-C4' energy: -9.208 flat angles P-C4'-P energy: -8.650 tors. eta vs tors. theta energy: -15.377 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: 2 ===================================== Write number: 286 Temperature: 1.100000 Total energy: -213.509033 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -213.509033 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -213.560460 (E_RNA) where: Base-Base interactions energy: -147.362 where: short stacking energy: -76.759 Base-Backbone interact. energy: -0.864 local terms energy: -65.334248 where: bonds (distance) C4'-P energy: -10.832 bonds (distance) P-C4' energy: -12.602 flat angles C4'-P-C4' energy: -14.814 flat angles P-C4'-P energy: -8.417 tors. eta vs tors. theta energy: -18.670 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: 6, replica: 3 ===================================== Write number: 286 Temperature: 1.150000 Total energy: -207.241345 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -207.241345 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -207.241345 (E_RNA) where: Base-Base interactions energy: -134.765 where: short stacking energy: -64.566 Base-Backbone interact. energy: -1.413 local terms energy: -71.062538 where: bonds (distance) C4'-P energy: -15.219 bonds (distance) P-C4' energy: -13.592 flat angles C4'-P-C4' energy: -12.595 flat angles P-C4'-P energy: -11.273 tors. eta vs tors. theta energy: -18.383 Dist. restrs. and SS energy: 0.000 (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: 286 Temperature: 1.200000 Total energy: -174.821158 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -174.821158 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -174.967102 (E_RNA) where: Base-Base interactions energy: -108.201 where: short stacking energy: -55.371 Base-Backbone interact. energy: -0.111 local terms energy: -66.654952 where: bonds (distance) C4'-P energy: -13.609 bonds (distance) P-C4' energy: -12.770 flat angles C4'-P-C4' energy: -16.360 flat angles P-C4'-P energy: -11.199 tors. eta vs tors. theta energy: -12.717 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: 1 ===================================== Write number: 286 Temperature: 1.250000 Total energy: -162.000621 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -162.000621 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -162.345033 (E_RNA) where: Base-Base interactions energy: -97.912 where: short stacking energy: -45.603 Base-Backbone interact. energy: -0.315 local terms energy: -64.117614 where: bonds (distance) C4'-P energy: -14.322 bonds (distance) P-C4' energy: -16.594 flat angles C4'-P-C4' energy: -14.131 flat angles P-C4'-P energy: -7.949 tors. eta vs tors. theta energy: -11.122 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: 9, replica: 9 ===================================== Write number: 286 Temperature: 1.300000 Total energy: -156.245798 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -156.245798 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -156.272271 (E_RNA) where: Base-Base interactions energy: -91.442 where: short stacking energy: -43.456 Base-Backbone interact. energy: -0.216 local terms energy: -64.614486 where: bonds (distance) C4'-P energy: -12.925 bonds (distance) P-C4' energy: -16.012 flat angles C4'-P-C4' energy: -13.027 flat angles P-C4'-P energy: -11.587 tors. eta vs tors. theta energy: -11.063 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: 8 ===================================== Write number: 286 Temperature: 1.350000 Total energy: -155.188968 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -155.188968 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -155.382970 (E_RNA) where: Base-Base interactions energy: -100.284 where: short stacking energy: -47.866 Base-Backbone interact. energy: 0.088 local terms energy: -55.187065 where: bonds (distance) C4'-P energy: -16.548 bonds (distance) P-C4' energy: -13.132 flat angles C4'-P-C4' energy: -7.445 flat angles P-C4'-P energy: -10.053 tors. eta vs tors. theta energy: -8.008 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: 1, replica: 4 ===================================== Write number: 287 Temperature: 0.900000 Total energy: -234.449113 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -234.449113 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -234.498421 (E_RNA) where: Base-Base interactions energy: -147.107 where: short stacking energy: -78.010 Base-Backbone interact. energy: -0.888 local terms energy: -86.503129 where: bonds (distance) C4'-P energy: -15.100 bonds (distance) P-C4' energy: -18.591 flat angles C4'-P-C4' energy: -20.154 flat angles P-C4'-P energy: -11.902 tors. eta vs tors. theta energy: -20.756 Dist. restrs. and SS energy: 0.049 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 287 Temperature: 0.950000 Total energy: -242.022464 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -242.022464 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -242.291145 (E_RNA) where: Base-Base interactions energy: -156.202 where: short stacking energy: -73.451 Base-Backbone interact. energy: -0.151 local terms energy: -85.938149 where: bonds (distance) C4'-P energy: -17.972 bonds (distance) P-C4' energy: -17.917 flat angles C4'-P-C4' energy: -16.004 flat angles P-C4'-P energy: -11.400 tors. eta vs tors. theta energy: -22.645 Dist. restrs. and SS energy: 0.269 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 287 Temperature: 1.000000 Total energy: -241.408023 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -241.408023 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -241.661120 (E_RNA) where: Base-Base interactions energy: -157.735 where: short stacking energy: -70.461 Base-Backbone interact. energy: -0.774 local terms energy: -83.151901 where: bonds (distance) C4'-P energy: -16.934 bonds (distance) P-C4' energy: -16.843 flat angles C4'-P-C4' energy: -17.445 flat angles P-C4'-P energy: -12.287 tors. eta vs tors. theta energy: -19.643 Dist. restrs. and SS energy: 0.253 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 287 Temperature: 1.050000 Total energy: -233.029404 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -233.029404 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -233.306951 (E_RNA) where: Base-Base interactions energy: -153.204 where: short stacking energy: -68.625 Base-Backbone interact. energy: -0.098 local terms energy: -80.004501 where: bonds (distance) C4'-P energy: -12.590 bonds (distance) P-C4' energy: -17.510 flat angles C4'-P-C4' energy: -19.167 flat angles P-C4'-P energy: -8.732 tors. eta vs tors. theta energy: -22.005 Dist. restrs. and SS energy: 0.278 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 287 Temperature: 1.100000 Total energy: -221.890532 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -221.890532 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -222.101380 (E_RNA) where: Base-Base interactions energy: -148.284 where: short stacking energy: -62.140 Base-Backbone interact. energy: -0.084 local terms energy: -73.732713 where: bonds (distance) C4'-P energy: -14.531 bonds (distance) P-C4' energy: -14.697 flat angles C4'-P-C4' energy: -14.327 flat angles P-C4'-P energy: -9.375 tors. eta vs tors. theta energy: -20.802 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: 6, replica: 3 ===================================== Write number: 287 Temperature: 1.150000 Total energy: -198.945612 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -198.945612 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -199.063915 (E_RNA) where: Base-Base interactions energy: -131.350 where: short stacking energy: -56.488 Base-Backbone interact. energy: -0.018 local terms energy: -67.695965 where: bonds (distance) C4'-P energy: -11.951 bonds (distance) P-C4' energy: -12.849 flat angles C4'-P-C4' energy: -16.238 flat angles P-C4'-P energy: -10.761 tors. eta vs tors. theta energy: -15.897 Dist. restrs. and SS energy: 0.118 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 287 Temperature: 1.200000 Total energy: -181.261341 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -181.261341 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -181.298839 (E_RNA) where: Base-Base interactions energy: -112.635 where: short stacking energy: -66.950 Base-Backbone interact. energy: -0.017 local terms energy: -68.646916 where: bonds (distance) C4'-P energy: -16.195 bonds (distance) P-C4' energy: -15.588 flat angles C4'-P-C4' energy: -8.673 flat angles P-C4'-P energy: -13.614 tors. eta vs tors. theta energy: -14.576 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: 8, replica: 9 ===================================== Write number: 287 Temperature: 1.250000 Total energy: -157.589689 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -157.589689 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -157.830618 (E_RNA) where: Base-Base interactions energy: -92.351 where: short stacking energy: -37.486 Base-Backbone interact. energy: -0.552 local terms energy: -64.927594 where: bonds (distance) C4'-P energy: -16.833 bonds (distance) P-C4' energy: -18.070 flat angles C4'-P-C4' energy: -15.561 flat angles P-C4'-P energy: -9.243 tors. eta vs tors. theta energy: -5.220 Dist. restrs. and SS energy: 0.241 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 287 Temperature: 1.300000 Total energy: -176.966155 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -176.966155 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -176.966155 (E_RNA) where: Base-Base interactions energy: -113.857 where: short stacking energy: -54.040 Base-Backbone interact. energy: -0.012 local terms energy: -63.096762 where: bonds (distance) C4'-P energy: -13.538 bonds (distance) P-C4' energy: -11.718 flat angles C4'-P-C4' energy: -15.837 flat angles P-C4'-P energy: -9.229 tors. eta vs tors. theta energy: -12.776 Dist. restrs. and SS energy: 0.000 (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: 287 Temperature: 1.350000 Total energy: -159.402765 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -159.402765 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -159.402976 (E_RNA) where: Base-Base interactions energy: -106.192 where: short stacking energy: -52.559 Base-Backbone interact. energy: -0.180 local terms energy: -53.030897 where: bonds (distance) C4'-P energy: -9.224 bonds (distance) P-C4' energy: -12.167 flat angles C4'-P-C4' energy: -13.183 flat angles P-C4'-P energy: -7.384 tors. eta vs tors. theta energy: -11.075 Dist. restrs. and SS energy: 0.000 (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: 288 Temperature: 0.900000 Total energy: -245.427275 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -245.427275 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -245.967115 (E_RNA) where: Base-Base interactions energy: -159.578 where: short stacking energy: -73.993 Base-Backbone interact. energy: -0.768 local terms energy: -85.621034 where: bonds (distance) C4'-P energy: -17.542 bonds (distance) P-C4' energy: -14.811 flat angles C4'-P-C4' energy: -18.398 flat angles P-C4'-P energy: -12.726 tors. eta vs tors. theta energy: -22.145 Dist. restrs. and SS energy: 0.540 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 288 Temperature: 0.950000 Total energy: -232.431349 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -232.431349 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -232.492581 (E_RNA) where: Base-Base interactions energy: -146.307 where: short stacking energy: -78.832 Base-Backbone interact. energy: -0.074 local terms energy: -86.111588 where: bonds (distance) C4'-P energy: -15.965 bonds (distance) P-C4' energy: -18.208 flat angles C4'-P-C4' energy: -17.191 flat angles P-C4'-P energy: -14.191 tors. eta vs tors. theta energy: -20.557 Dist. restrs. and SS energy: 0.061 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 288 Temperature: 1.000000 Total energy: -237.852798 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -237.852798 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -238.228740 (E_RNA) where: Base-Base interactions energy: -161.971 where: short stacking energy: -73.880 Base-Backbone interact. energy: -0.006 local terms energy: -76.252279 where: bonds (distance) C4'-P energy: -14.064 bonds (distance) P-C4' energy: -13.133 flat angles C4'-P-C4' energy: -15.547 flat angles P-C4'-P energy: -12.514 tors. eta vs tors. theta energy: -20.993 Dist. restrs. and SS energy: 0.376 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 288 Temperature: 1.050000 Total energy: -229.332265 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -229.332265 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -229.369694 (E_RNA) where: Base-Base interactions energy: -159.735 where: short stacking energy: -62.971 Base-Backbone interact. energy: -0.008 local terms energy: -69.627085 where: bonds (distance) C4'-P energy: -11.940 bonds (distance) P-C4' energy: -15.815 flat angles C4'-P-C4' energy: -15.309 flat angles P-C4'-P energy: -6.358 tors. eta vs tors. theta energy: -20.206 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: 288 Temperature: 1.100000 Total energy: -204.512279 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -204.512279 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -204.560434 (E_RNA) where: Base-Base interactions energy: -132.551 where: short stacking energy: -61.269 Base-Backbone interact. energy: -0.624 local terms energy: -71.385551 where: bonds (distance) C4'-P energy: -11.927 bonds (distance) P-C4' energy: -16.844 flat angles C4'-P-C4' energy: -15.749 flat angles P-C4'-P energy: -9.588 tors. eta vs tors. theta energy: -17.277 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: 6 ===================================== Write number: 288 Temperature: 1.150000 Total energy: -204.477445 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -204.477445 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -204.756536 (E_RNA) where: Base-Base interactions energy: -136.304 where: short stacking energy: -67.551 Base-Backbone interact. energy: -0.067 local terms energy: -68.385437 where: bonds (distance) C4'-P energy: -11.612 bonds (distance) P-C4' energy: -14.169 flat angles C4'-P-C4' energy: -16.981 flat angles P-C4'-P energy: -9.395 tors. eta vs tors. theta energy: -16.227 Dist. restrs. and SS energy: 0.279 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 288 Temperature: 1.200000 Total energy: -165.567688 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -165.567688 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -165.601975 (E_RNA) where: Base-Base interactions energy: -105.022 where: short stacking energy: -43.944 Base-Backbone interact. energy: -0.353 local terms energy: -60.227522 where: bonds (distance) C4'-P energy: -15.133 bonds (distance) P-C4' energy: -14.272 flat angles C4'-P-C4' energy: -9.060 flat angles P-C4'-P energy: -10.467 tors. eta vs tors. theta energy: -11.295 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: 10 ===================================== Write number: 288 Temperature: 1.250000 Total energy: -178.702603 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -178.702603 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -178.706668 (E_RNA) where: Base-Base interactions energy: -114.585 where: short stacking energy: -53.690 Base-Backbone interact. energy: -0.031 local terms energy: -64.091313 where: bonds (distance) C4'-P energy: -12.993 bonds (distance) P-C4' energy: -10.674 flat angles C4'-P-C4' energy: -16.355 flat angles P-C4'-P energy: -9.850 tors. eta vs tors. theta energy: -14.219 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: 288 Temperature: 1.300000 Total energy: -170.562603 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -170.562603 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -170.765386 (E_RNA) where: Base-Base interactions energy: -110.498 where: short stacking energy: -50.549 Base-Backbone interact. energy: -0.091 local terms energy: -60.177002 where: bonds (distance) C4'-P energy: -9.170 bonds (distance) P-C4' energy: -14.909 flat angles C4'-P-C4' energy: -14.703 flat angles P-C4'-P energy: -8.914 tors. eta vs tors. theta energy: -12.482 Dist. restrs. and SS energy: 0.203 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 288 Temperature: 1.350000 Total energy: -152.297505 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -152.297505 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -152.327141 (E_RNA) where: Base-Base interactions energy: -91.605 where: short stacking energy: -37.135 Base-Backbone interact. energy: -0.258 local terms energy: -60.464185 where: bonds (distance) C4'-P energy: -13.025 bonds (distance) P-C4' energy: -14.789 flat angles C4'-P-C4' energy: -17.313 flat angles P-C4'-P energy: -8.199 tors. eta vs tors. theta energy: -7.138 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: 1, replica: 7 ===================================== Write number: 289 Temperature: 0.900000 Total energy: -248.126610 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -248.126610 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -248.161934 (E_RNA) where: Base-Base interactions energy: -162.610 where: short stacking energy: -74.122 Base-Backbone interact. energy: -0.784 local terms energy: -84.768366 where: bonds (distance) C4'-P energy: -16.374 bonds (distance) P-C4' energy: -13.414 flat angles C4'-P-C4' energy: -16.537 flat angles P-C4'-P energy: -15.390 tors. eta vs tors. theta energy: -23.053 Dist. restrs. and SS energy: 0.035 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 289 Temperature: 0.950000 Total energy: -233.776140 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -233.776140 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -233.882790 (E_RNA) where: Base-Base interactions energy: -150.381 where: short stacking energy: -63.623 Base-Backbone interact. energy: -0.218 local terms energy: -83.284132 where: bonds (distance) C4'-P energy: -16.812 bonds (distance) P-C4' energy: -15.986 flat angles C4'-P-C4' energy: -16.936 flat angles P-C4'-P energy: -12.727 tors. eta vs tors. theta energy: -20.823 Dist. restrs. and SS energy: 0.107 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 289 Temperature: 1.000000 Total energy: -231.139183 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -231.139183 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -231.348793 (E_RNA) where: Base-Base interactions energy: -157.070 where: short stacking energy: -61.050 Base-Backbone interact. energy: -0.458 local terms energy: -73.820134 where: bonds (distance) C4'-P energy: -14.247 bonds (distance) P-C4' energy: -15.757 flat angles C4'-P-C4' energy: -15.081 flat angles P-C4'-P energy: -10.874 tors. eta vs tors. theta energy: -17.860 Dist. restrs. and SS energy: 0.210 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 289 Temperature: 1.050000 Total energy: -208.868941 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -208.868941 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -208.888842 (E_RNA) where: Base-Base interactions energy: -127.633 where: short stacking energy: -62.632 Base-Backbone interact. energy: -0.038 local terms energy: -81.218640 where: bonds (distance) C4'-P energy: -17.975 bonds (distance) P-C4' energy: -13.736 flat angles C4'-P-C4' energy: -17.799 flat angles P-C4'-P energy: -13.557 tors. eta vs tors. theta energy: -18.150 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: 3 ===================================== Write number: 289 Temperature: 1.100000 Total energy: -195.347854 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -195.347854 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -195.520766 (E_RNA) where: Base-Base interactions energy: -123.554 where: short stacking energy: -66.490 Base-Backbone interact. energy: -0.155 local terms energy: -71.811311 where: bonds (distance) C4'-P energy: -15.852 bonds (distance) P-C4' energy: -16.779 flat angles C4'-P-C4' energy: -12.503 flat angles P-C4'-P energy: -11.378 tors. eta vs tors. theta energy: -15.299 Dist. restrs. and SS energy: 0.173 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 289 Temperature: 1.150000 Total energy: -185.602502 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -185.602502 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -185.666285 (E_RNA) where: Base-Base interactions energy: -116.403 where: short stacking energy: -55.259 Base-Backbone interact. energy: 0.026 local terms energy: -69.289606 where: bonds (distance) C4'-P energy: -17.012 bonds (distance) P-C4' energy: -16.510 flat angles C4'-P-C4' energy: -15.696 flat angles P-C4'-P energy: -7.337 tors. eta vs tors. theta energy: -12.733 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: 9 ===================================== Write number: 289 Temperature: 1.200000 Total energy: -184.460027 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -184.460027 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -184.682261 (E_RNA) where: Base-Base interactions energy: -111.412 where: short stacking energy: -56.252 Base-Backbone interact. energy: -0.225 local terms energy: -73.045159 where: bonds (distance) C4'-P energy: -14.072 bonds (distance) P-C4' energy: -17.313 flat angles C4'-P-C4' energy: -15.407 flat angles P-C4'-P energy: -12.838 tors. eta vs tors. theta energy: -13.415 Dist. restrs. and SS energy: 0.222 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 289 Temperature: 1.250000 Total energy: -160.875840 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -160.875840 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -161.079658 (E_RNA) where: Base-Base interactions energy: -101.484 where: short stacking energy: -49.319 Base-Backbone interact. energy: -0.395 local terms energy: -59.200457 where: bonds (distance) C4'-P energy: -14.425 bonds (distance) P-C4' energy: -12.274 flat angles C4'-P-C4' energy: -16.758 flat angles P-C4'-P energy: -4.759 tors. eta vs tors. theta energy: -10.986 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: 9, replica: 10 ===================================== Write number: 289 Temperature: 1.300000 Total energy: -175.956154 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -175.956154 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -176.009156 (E_RNA) where: Base-Base interactions energy: -114.436 where: short stacking energy: -54.037 Base-Backbone interact. energy: -0.103 local terms energy: -61.470251 where: bonds (distance) C4'-P energy: -6.798 bonds (distance) P-C4' energy: -17.734 flat angles C4'-P-C4' energy: -13.780 flat angles P-C4'-P energy: -7.815 tors. eta vs tors. theta energy: -15.343 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: 289 Temperature: 1.350000 Total energy: -151.986031 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -151.986031 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -152.002698 (E_RNA) where: Base-Base interactions energy: -92.588 where: short stacking energy: -46.863 Base-Backbone interact. energy: 0.206 local terms energy: -59.620522 where: bonds (distance) C4'-P energy: -12.011 bonds (distance) P-C4' energy: -19.563 flat angles C4'-P-C4' energy: -6.813 flat angles P-C4'-P energy: -9.466 tors. eta vs tors. theta energy: -11.768 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: 7 ===================================== Write number: 290 Temperature: 0.900000 Total energy: -243.615685 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -243.615685 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -244.144147 (E_RNA) where: Base-Base interactions energy: -165.334 where: short stacking energy: -78.580 Base-Backbone interact. energy: -0.140 local terms energy: -78.669602 where: bonds (distance) C4'-P energy: -11.851 bonds (distance) P-C4' energy: -12.931 flat angles C4'-P-C4' energy: -18.467 flat angles P-C4'-P energy: -9.549 tors. eta vs tors. theta energy: -25.873 Dist. restrs. and SS energy: 0.528 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 290 Temperature: 0.950000 Total energy: -236.158217 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -236.158217 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -236.562710 (E_RNA) where: Base-Base interactions energy: -154.874 where: short stacking energy: -63.238 Base-Backbone interact. energy: -0.588 local terms energy: -81.100693 where: bonds (distance) C4'-P energy: -15.200 bonds (distance) P-C4' energy: -14.563 flat angles C4'-P-C4' energy: -18.022 flat angles P-C4'-P energy: -13.969 tors. eta vs tors. theta energy: -19.347 Dist. restrs. and SS energy: 0.404 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 290 Temperature: 1.000000 Total energy: -221.456011 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -221.456011 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -221.462386 (E_RNA) where: Base-Base interactions energy: -142.054 where: short stacking energy: -74.988 Base-Backbone interact. energy: -0.145 local terms energy: -79.262822 where: bonds (distance) C4'-P energy: -12.038 bonds (distance) P-C4' energy: -16.386 flat angles C4'-P-C4' energy: -19.901 flat angles P-C4'-P energy: -12.327 tors. eta vs tors. theta energy: -18.610 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: 4 ===================================== Write number: 290 Temperature: 1.050000 Total energy: -228.755109 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -228.755109 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -228.764149 (E_RNA) where: Base-Base interactions energy: -151.430 where: short stacking energy: -64.705 Base-Backbone interact. energy: -0.684 local terms energy: -76.650544 where: bonds (distance) C4'-P energy: -16.436 bonds (distance) P-C4' energy: -14.892 flat angles C4'-P-C4' energy: -16.062 flat angles P-C4'-P energy: -8.954 tors. eta vs tors. theta energy: -20.306 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: 290 Temperature: 1.100000 Total energy: -207.079868 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -207.079868 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -207.325362 (E_RNA) where: Base-Base interactions energy: -130.515 where: short stacking energy: -63.689 Base-Backbone interact. energy: -0.009 local terms energy: -76.801335 where: bonds (distance) C4'-P energy: -13.874 bonds (distance) P-C4' energy: -17.016 flat angles C4'-P-C4' energy: -16.163 flat angles P-C4'-P energy: -12.015 tors. eta vs tors. theta energy: -17.734 Dist. restrs. and SS energy: 0.245 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 290 Temperature: 1.150000 Total energy: -180.374653 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -180.374653 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -180.443110 (E_RNA) where: Base-Base interactions energy: -112.400 where: short stacking energy: -60.613 Base-Backbone interact. energy: -0.138 local terms energy: -67.904627 where: bonds (distance) C4'-P energy: -13.948 bonds (distance) P-C4' energy: -16.751 flat angles C4'-P-C4' energy: -13.498 flat angles P-C4'-P energy: -10.105 tors. eta vs tors. theta energy: -13.602 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: 7, replica: 1 ===================================== Write number: 290 Temperature: 1.200000 Total energy: -162.517679 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -162.517679 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -162.562161 (E_RNA) where: Base-Base interactions energy: -103.279 where: short stacking energy: -44.927 Base-Backbone interact. energy: -0.067 local terms energy: -59.216373 where: bonds (distance) C4'-P energy: -12.793 bonds (distance) P-C4' energy: -15.561 flat angles C4'-P-C4' energy: -15.483 flat angles P-C4'-P energy: -7.643 tors. eta vs tors. theta energy: -7.737 Dist. restrs. and SS energy: 0.044 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 290 Temperature: 1.250000 Total energy: -196.543625 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -196.543625 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -196.543625 (E_RNA) where: Base-Base interactions energy: -125.036 where: short stacking energy: -56.651 Base-Backbone interact. energy: -1.283 local terms energy: -70.225054 where: bonds (distance) C4'-P energy: -17.012 bonds (distance) P-C4' energy: -12.393 flat angles C4'-P-C4' energy: -14.453 flat angles P-C4'-P energy: -12.747 tors. eta vs tors. theta energy: -13.620 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: 9, replica: 10 ===================================== Write number: 290 Temperature: 1.300000 Total energy: -178.682935 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -178.682935 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -178.839651 (E_RNA) where: Base-Base interactions energy: -116.069 where: short stacking energy: -53.063 Base-Backbone interact. energy: 0.941 local terms energy: -63.711480 where: bonds (distance) C4'-P energy: -11.696 bonds (distance) P-C4' energy: -10.873 flat angles C4'-P-C4' energy: -16.287 flat angles P-C4'-P energy: -11.563 tors. eta vs tors. theta energy: -13.291 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: 10, replica: 8 ===================================== Write number: 290 Temperature: 1.350000 Total energy: -153.026073 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -153.026073 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -153.070535 (E_RNA) where: Base-Base interactions energy: -104.050 where: short stacking energy: -53.952 Base-Backbone interact. energy: -0.178 local terms energy: -48.842494 where: bonds (distance) C4'-P energy: -10.033 bonds (distance) P-C4' energy: -8.370 flat angles C4'-P-C4' energy: -12.353 flat angles P-C4'-P energy: -7.429 tors. eta vs tors. theta energy: -10.657 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: 7 ===================================== Write number: 291 Temperature: 0.900000 Total energy: -247.150063 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -247.150063 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -247.382757 (E_RNA) where: Base-Base interactions energy: -158.922 where: short stacking energy: -71.377 Base-Backbone interact. energy: -0.956 local terms energy: -87.505132 where: bonds (distance) C4'-P energy: -15.587 bonds (distance) P-C4' energy: -15.012 flat angles C4'-P-C4' energy: -20.193 flat angles P-C4'-P energy: -11.453 tors. eta vs tors. theta energy: -25.260 Dist. restrs. and SS energy: 0.233 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 291 Temperature: 0.950000 Total energy: -211.929254 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -211.929254 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -211.929254 (E_RNA) where: Base-Base interactions energy: -135.792 where: short stacking energy: -65.661 Base-Backbone interact. energy: -0.341 local terms energy: -75.795776 where: bonds (distance) C4'-P energy: -15.880 bonds (distance) P-C4' energy: -14.070 flat angles C4'-P-C4' energy: -18.408 flat angles P-C4'-P energy: -12.439 tors. eta vs tors. theta energy: -14.999 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 291 Temperature: 1.000000 Total energy: -233.278237 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -233.278237 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -233.550318 (E_RNA) where: Base-Base interactions energy: -156.145 where: short stacking energy: -71.658 Base-Backbone interact. energy: -0.485 local terms energy: -76.920795 where: bonds (distance) C4'-P energy: -12.015 bonds (distance) P-C4' energy: -16.628 flat angles C4'-P-C4' energy: -15.612 flat angles P-C4'-P energy: -11.274 tors. eta vs tors. theta energy: -21.392 Dist. restrs. and SS energy: 0.272 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 291 Temperature: 1.050000 Total energy: -221.120270 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -221.120270 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -221.587106 (E_RNA) where: Base-Base interactions energy: -145.275 where: short stacking energy: -63.064 Base-Backbone interact. energy: -0.041 local terms energy: -76.271552 where: bonds (distance) C4'-P energy: -14.771 bonds (distance) P-C4' energy: -16.956 flat angles C4'-P-C4' energy: -16.633 flat angles P-C4'-P energy: -10.545 tors. eta vs tors. theta energy: -17.365 Dist. restrs. and SS energy: 0.467 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 291 Temperature: 1.100000 Total energy: -229.223647 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -229.223647 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -229.527351 (E_RNA) where: Base-Base interactions energy: -155.795 where: short stacking energy: -65.185 Base-Backbone interact. energy: -0.006 local terms energy: -73.726139 where: bonds (distance) C4'-P energy: -13.274 bonds (distance) P-C4' energy: -17.671 flat angles C4'-P-C4' energy: -11.528 flat angles P-C4'-P energy: -12.036 tors. eta vs tors. theta energy: -19.217 Dist. restrs. and SS energy: 0.304 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 291 Temperature: 1.150000 Total energy: -174.713328 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -174.713328 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -174.713328 (E_RNA) where: Base-Base interactions energy: -111.120 where: short stacking energy: -47.961 Base-Backbone interact. energy: -0.081 local terms energy: -63.512794 where: bonds (distance) C4'-P energy: -15.989 bonds (distance) P-C4' energy: -12.428 flat angles C4'-P-C4' energy: -15.409 flat angles P-C4'-P energy: -10.495 tors. eta vs tors. theta energy: -9.192 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: 7, replica: 6 ===================================== Write number: 291 Temperature: 1.200000 Total energy: -168.470957 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -168.470957 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -168.536933 (E_RNA) where: Base-Base interactions energy: -112.297 where: short stacking energy: -45.468 Base-Backbone interact. energy: -0.091 local terms energy: -56.149597 where: bonds (distance) C4'-P energy: -9.054 bonds (distance) P-C4' energy: -11.311 flat angles C4'-P-C4' energy: -15.200 flat angles P-C4'-P energy: -9.111 tors. eta vs tors. theta energy: -11.474 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: 10 ===================================== Write number: 291 Temperature: 1.250000 Total energy: -167.854669 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -167.854669 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -167.911370 (E_RNA) where: Base-Base interactions energy: -105.125 where: short stacking energy: -49.371 Base-Backbone interact. energy: -0.001 local terms energy: -62.785971 where: bonds (distance) C4'-P energy: -13.849 bonds (distance) P-C4' energy: -16.196 flat angles C4'-P-C4' energy: -15.542 flat angles P-C4'-P energy: -9.974 tors. eta vs tors. theta energy: -7.225 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: 9, replica: 9 ===================================== Write number: 291 Temperature: 1.300000 Total energy: -185.034523 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -185.034523 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -185.343784 (E_RNA) where: Base-Base interactions energy: -129.352 where: short stacking energy: -54.404 Base-Backbone interact. energy: -0.008 local terms energy: -55.983702 where: bonds (distance) C4'-P energy: -10.140 bonds (distance) P-C4' energy: -11.635 flat angles C4'-P-C4' energy: -10.595 flat angles P-C4'-P energy: -11.356 tors. eta vs tors. theta energy: -12.259 Dist. restrs. and SS energy: 0.309 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 291 Temperature: 1.350000 Total energy: -178.239917 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -178.239917 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -178.286520 (E_RNA) where: Base-Base interactions energy: -109.288 where: short stacking energy: -52.722 Base-Backbone interact. energy: -0.242 local terms energy: -68.756038 where: bonds (distance) C4'-P energy: -11.187 bonds (distance) P-C4' energy: -17.564 flat angles C4'-P-C4' energy: -15.404 flat angles P-C4'-P energy: -13.235 tors. eta vs tors. theta energy: -11.365 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: 7 ===================================== Write number: 292 Temperature: 0.900000 Total energy: -245.143145 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -245.143145 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -245.234479 (E_RNA) where: Base-Base interactions energy: -163.386 where: short stacking energy: -63.508 Base-Backbone interact. energy: -1.255 local terms energy: -80.593060 where: bonds (distance) C4'-P energy: -17.285 bonds (distance) P-C4' energy: -18.622 flat angles C4'-P-C4' energy: -15.479 flat angles P-C4'-P energy: -8.473 tors. eta vs tors. theta energy: -20.733 Dist. restrs. and SS energy: 0.091 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 292 Temperature: 0.950000 Total energy: -216.127921 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -216.127921 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -216.229249 (E_RNA) where: Base-Base interactions energy: -137.272 where: short stacking energy: -63.670 Base-Backbone interact. energy: -0.019 local terms energy: -78.938203 where: bonds (distance) C4'-P energy: -16.465 bonds (distance) P-C4' energy: -18.214 flat angles C4'-P-C4' energy: -15.443 flat angles P-C4'-P energy: -12.430 tors. eta vs tors. theta energy: -16.385 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: 3, replica: 3 ===================================== Write number: 292 Temperature: 1.000000 Total energy: -225.541606 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -225.541606 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -225.733609 (E_RNA) where: Base-Base interactions energy: -155.269 where: short stacking energy: -67.486 Base-Backbone interact. energy: -1.383 local terms energy: -69.081409 where: bonds (distance) C4'-P energy: -11.004 bonds (distance) P-C4' energy: -11.687 flat angles C4'-P-C4' energy: -14.063 flat angles P-C4'-P energy: -10.223 tors. eta vs tors. theta energy: -22.105 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: 4, replica: 2 ===================================== Write number: 292 Temperature: 1.050000 Total energy: -213.214364 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -213.214364 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -213.236104 (E_RNA) where: Base-Base interactions energy: -137.928 where: short stacking energy: -63.085 Base-Backbone interact. energy: -0.088 local terms energy: -75.219552 where: bonds (distance) C4'-P energy: -14.850 bonds (distance) P-C4' energy: -16.316 flat angles C4'-P-C4' energy: -14.808 flat angles P-C4'-P energy: -8.691 tors. eta vs tors. theta energy: -20.555 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: 5, replica: 4 ===================================== Write number: 292 Temperature: 1.100000 Total energy: -216.883650 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -216.883650 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -217.034608 (E_RNA) where: Base-Base interactions energy: -151.596 where: short stacking energy: -66.929 Base-Backbone interact. energy: -0.293 local terms energy: -65.145503 where: bonds (distance) C4'-P energy: -7.122 bonds (distance) P-C4' energy: -15.374 flat angles C4'-P-C4' energy: -15.227 flat angles P-C4'-P energy: -9.486 tors. eta vs tors. theta energy: -17.937 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: 6, replica: 1 ===================================== Write number: 292 Temperature: 1.150000 Total energy: -194.688352 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -194.688352 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -194.747684 (E_RNA) where: Base-Base interactions energy: -121.244 where: short stacking energy: -55.659 Base-Backbone interact. energy: -0.913 local terms energy: -72.590719 where: bonds (distance) C4'-P energy: -12.200 bonds (distance) P-C4' energy: -15.660 flat angles C4'-P-C4' energy: -17.456 flat angles P-C4'-P energy: -11.454 tors. eta vs tors. theta energy: -15.820 Dist. restrs. and SS energy: 0.059 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 292 Temperature: 1.200000 Total energy: -190.231492 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -190.231492 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -190.359746 (E_RNA) where: Base-Base interactions energy: -128.387 where: short stacking energy: -66.532 Base-Backbone interact. energy: -0.657 local terms energy: -61.315109 where: bonds (distance) C4'-P energy: -9.619 bonds (distance) P-C4' energy: -12.813 flat angles C4'-P-C4' energy: -15.640 flat angles P-C4'-P energy: -12.572 tors. eta vs tors. theta energy: -10.672 Dist. restrs. and SS energy: 0.128 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 292 Temperature: 1.250000 Total energy: -161.055665 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -161.055665 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -161.129949 (E_RNA) where: Base-Base interactions energy: -103.522 where: short stacking energy: -48.752 Base-Backbone interact. energy: -0.015 local terms energy: -57.593602 where: bonds (distance) C4'-P energy: -12.109 bonds (distance) P-C4' energy: -11.401 flat angles C4'-P-C4' energy: -13.828 flat angles P-C4'-P energy: -7.185 tors. eta vs tors. theta energy: -13.070 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: 9, replica: 9 ===================================== Write number: 292 Temperature: 1.300000 Total energy: -158.926585 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -158.926585 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -158.926585 (E_RNA) where: Base-Base interactions energy: -98.850 where: short stacking energy: -46.692 Base-Backbone interact. energy: -0.160 local terms energy: -59.916822 where: bonds (distance) C4'-P energy: -11.862 bonds (distance) P-C4' energy: -13.889 flat angles C4'-P-C4' energy: -12.310 flat angles P-C4'-P energy: -8.822 tors. eta vs tors. theta energy: -13.034 Dist. restrs. and SS energy: 0.000 (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: 292 Temperature: 1.350000 Total energy: -142.067462 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -142.067462 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -142.073430 (E_RNA) where: Base-Base interactions energy: -78.919 where: short stacking energy: -31.455 Base-Backbone interact. energy: -0.231 local terms energy: -62.923582 where: bonds (distance) C4'-P energy: -17.633 bonds (distance) P-C4' energy: -14.772 flat angles C4'-P-C4' energy: -15.865 flat angles P-C4'-P energy: -8.349 tors. eta vs tors. theta energy: -6.305 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: 1, replica: 7 ===================================== Write number: 293 Temperature: 0.900000 Total energy: -247.110820 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -247.110820 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -247.179782 (E_RNA) where: Base-Base interactions energy: -165.591 where: short stacking energy: -78.362 Base-Backbone interact. energy: -0.002 local terms energy: -81.587292 where: bonds (distance) C4'-P energy: -17.277 bonds (distance) P-C4' energy: -11.420 flat angles C4'-P-C4' energy: -17.554 flat angles P-C4'-P energy: -12.376 tors. eta vs tors. theta energy: -22.960 Dist. restrs. and SS energy: 0.069 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 293 Temperature: 0.950000 Total energy: -210.048386 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -210.048386 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -210.050439 (E_RNA) where: Base-Base interactions energy: -141.081 where: short stacking energy: -64.235 Base-Backbone interact. energy: -0.209 local terms energy: -68.759744 where: bonds (distance) C4'-P energy: -13.786 bonds (distance) P-C4' energy: -14.559 flat angles C4'-P-C4' energy: -11.446 flat angles P-C4'-P energy: -10.633 tors. eta vs tors. theta energy: -18.335 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: 3 ===================================== Write number: 293 Temperature: 1.000000 Total energy: -234.675227 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -234.675227 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -235.052044 (E_RNA) where: Base-Base interactions energy: -152.234 where: short stacking energy: -71.272 Base-Backbone interact. energy: -0.630 local terms energy: -82.187553 where: bonds (distance) C4'-P energy: -12.358 bonds (distance) P-C4' energy: -15.712 flat angles C4'-P-C4' energy: -14.848 flat angles P-C4'-P energy: -13.837 tors. eta vs tors. theta energy: -25.432 Dist. restrs. and SS energy: 0.377 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 293 Temperature: 1.050000 Total energy: -220.065190 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -220.065190 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -220.225598 (E_RNA) where: Base-Base interactions energy: -142.964 where: short stacking energy: -61.248 Base-Backbone interact. energy: -0.006 local terms energy: -77.254655 where: bonds (distance) C4'-P energy: -14.813 bonds (distance) P-C4' energy: -12.622 flat angles C4'-P-C4' energy: -17.990 flat angles P-C4'-P energy: -15.470 tors. eta vs tors. theta energy: -16.359 Dist. restrs. and SS energy: 0.160 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 293 Temperature: 1.100000 Total energy: -211.743279 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -211.743279 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -212.144591 (E_RNA) where: Base-Base interactions energy: -142.892 where: short stacking energy: -66.500 Base-Backbone interact. energy: -0.771 local terms energy: -68.482502 where: bonds (distance) C4'-P energy: -14.764 bonds (distance) P-C4' energy: -11.113 flat angles C4'-P-C4' energy: -14.610 flat angles P-C4'-P energy: -9.437 tors. eta vs tors. theta energy: -18.559 Dist. restrs. and SS energy: 0.401 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 293 Temperature: 1.150000 Total energy: -195.498731 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -195.498731 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -195.656166 (E_RNA) where: Base-Base interactions energy: -127.451 where: short stacking energy: -61.791 Base-Backbone interact. energy: -0.081 local terms energy: -68.123983 where: bonds (distance) C4'-P energy: -13.578 bonds (distance) P-C4' energy: -15.546 flat angles C4'-P-C4' energy: -13.613 flat angles P-C4'-P energy: -10.405 tors. eta vs tors. theta energy: -14.982 Dist. restrs. and SS energy: 0.157 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 293 Temperature: 1.200000 Total energy: -180.762205 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -180.762205 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -180.880531 (E_RNA) where: Base-Base interactions energy: -116.050 where: short stacking energy: -56.984 Base-Backbone interact. energy: -0.022 local terms energy: -64.807912 where: bonds (distance) C4'-P energy: -10.831 bonds (distance) P-C4' energy: -15.826 flat angles C4'-P-C4' energy: -12.981 flat angles P-C4'-P energy: -11.306 tors. eta vs tors. theta energy: -13.864 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: 8, replica: 9 ===================================== Write number: 293 Temperature: 1.250000 Total energy: -167.634764 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -167.634764 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -167.674163 (E_RNA) where: Base-Base interactions energy: -109.104 where: short stacking energy: -50.964 Base-Backbone interact. energy: -0.062 local terms energy: -58.507803 where: bonds (distance) C4'-P energy: -11.568 bonds (distance) P-C4' energy: -15.117 flat angles C4'-P-C4' energy: -16.100 flat angles P-C4'-P energy: -2.468 tors. eta vs tors. theta energy: -13.255 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: 6 ===================================== Write number: 293 Temperature: 1.300000 Total energy: -177.376009 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -177.376009 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -177.561265 (E_RNA) where: Base-Base interactions energy: -106.324 where: short stacking energy: -61.797 Base-Backbone interact. energy: -0.049 local terms energy: -71.188204 where: bonds (distance) C4'-P energy: -9.905 bonds (distance) P-C4' energy: -17.470 flat angles C4'-P-C4' energy: -15.020 flat angles P-C4'-P energy: -12.499 tors. eta vs tors. theta energy: -16.295 Dist. restrs. and SS energy: 0.185 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 293 Temperature: 1.350000 Total energy: -153.660775 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -153.660775 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -153.782176 (E_RNA) where: Base-Base interactions energy: -98.344 where: short stacking energy: -38.155 Base-Backbone interact. energy: -0.207 local terms energy: -55.230603 where: bonds (distance) C4'-P energy: -10.077 bonds (distance) P-C4' energy: -12.703 flat angles C4'-P-C4' energy: -14.372 flat angles P-C4'-P energy: -12.679 tors. eta vs tors. theta energy: -5.400 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: 1, replica: 7 ===================================== Write number: 294 Temperature: 0.900000 Total energy: -239.634012 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -239.634012 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -240.015484 (E_RNA) where: Base-Base interactions energy: -162.509 where: short stacking energy: -69.759 Base-Backbone interact. energy: -0.013 local terms energy: -77.493187 where: bonds (distance) C4'-P energy: -9.195 bonds (distance) P-C4' energy: -16.677 flat angles C4'-P-C4' energy: -17.459 flat angles P-C4'-P energy: -13.183 tors. eta vs tors. theta energy: -20.979 Dist. restrs. and SS energy: 0.381 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 294 Temperature: 0.950000 Total energy: -239.411928 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -239.411928 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -239.689146 (E_RNA) where: Base-Base interactions energy: -163.748 where: short stacking energy: -76.611 Base-Backbone interact. energy: -0.537 local terms energy: -75.404755 where: bonds (distance) C4'-P energy: -9.062 bonds (distance) P-C4' energy: -15.123 flat angles C4'-P-C4' energy: -18.045 flat angles P-C4'-P energy: -10.585 tors. eta vs tors. theta energy: -22.589 Dist. restrs. and SS energy: 0.277 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 294 Temperature: 1.000000 Total energy: -239.317319 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -239.317319 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -239.654338 (E_RNA) where: Base-Base interactions energy: -159.175 where: short stacking energy: -70.004 Base-Backbone interact. energy: -0.148 local terms energy: -80.331673 where: bonds (distance) C4'-P energy: -12.254 bonds (distance) P-C4' energy: -15.667 flat angles C4'-P-C4' energy: -19.032 flat angles P-C4'-P energy: -12.165 tors. eta vs tors. theta energy: -21.213 Dist. restrs. and SS energy: 0.337 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 294 Temperature: 1.050000 Total energy: -219.386165 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -219.386165 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -219.564330 (E_RNA) where: Base-Base interactions energy: -145.341 where: short stacking energy: -65.486 Base-Backbone interact. energy: -1.166 local terms energy: -73.057198 where: bonds (distance) C4'-P energy: -13.783 bonds (distance) P-C4' energy: -14.377 flat angles C4'-P-C4' energy: -14.644 flat angles P-C4'-P energy: -11.983 tors. eta vs tors. theta energy: -18.271 Dist. restrs. and SS energy: 0.178 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 294 Temperature: 1.100000 Total energy: -206.750589 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -206.750589 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -206.933015 (E_RNA) where: Base-Base interactions energy: -133.507 where: short stacking energy: -64.787 Base-Backbone interact. energy: 0.194 local terms energy: -73.619082 where: bonds (distance) C4'-P energy: -14.018 bonds (distance) P-C4' energy: -16.551 flat angles C4'-P-C4' energy: -16.056 flat angles P-C4'-P energy: -8.070 tors. eta vs tors. theta energy: -18.925 Dist. restrs. and SS energy: 0.182 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 294 Temperature: 1.150000 Total energy: -219.160175 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -219.160175 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -219.502429 (E_RNA) where: Base-Base interactions energy: -147.227 where: short stacking energy: -67.223 Base-Backbone interact. energy: -0.416 local terms energy: -71.859351 where: bonds (distance) C4'-P energy: -13.231 bonds (distance) P-C4' energy: -17.445 flat angles C4'-P-C4' energy: -14.118 flat angles P-C4'-P energy: -9.789 tors. eta vs tors. theta energy: -17.277 Dist. restrs. and SS energy: 0.342 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 294 Temperature: 1.200000 Total energy: -177.048451 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -177.048451 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -177.647309 (E_RNA) where: Base-Base interactions energy: -116.958 where: short stacking energy: -55.903 Base-Backbone interact. energy: -0.397 local terms energy: -60.292077 where: bonds (distance) C4'-P energy: -14.359 bonds (distance) P-C4' energy: -11.079 flat angles C4'-P-C4' energy: -15.831 flat angles P-C4'-P energy: -3.534 tors. eta vs tors. theta energy: -15.489 Dist. restrs. and SS energy: 0.599 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 294 Temperature: 1.250000 Total energy: -166.458676 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -166.458676 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -166.517342 (E_RNA) where: Base-Base interactions energy: -100.654 where: short stacking energy: -49.536 Base-Backbone interact. energy: -0.007 local terms energy: -65.856239 where: bonds (distance) C4'-P energy: -15.032 bonds (distance) P-C4' energy: -14.306 flat angles C4'-P-C4' energy: -13.564 flat angles P-C4'-P energy: -9.744 tors. eta vs tors. theta energy: -13.210 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: 9, replica: 8 ===================================== Write number: 294 Temperature: 1.300000 Total energy: -153.498314 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -153.498314 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -153.512730 (E_RNA) where: Base-Base interactions energy: -98.874 where: short stacking energy: -43.096 Base-Backbone interact. energy: -0.208 local terms energy: -54.430599 where: bonds (distance) C4'-P energy: -11.985 bonds (distance) P-C4' energy: -16.532 flat angles C4'-P-C4' energy: -11.938 flat angles P-C4'-P energy: -5.294 tors. eta vs tors. theta energy: -8.682 Dist. restrs. and SS energy: 0.014 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 294 Temperature: 1.350000 Total energy: -160.443438 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -160.443438 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -160.475865 (E_RNA) where: Base-Base interactions energy: -104.208 where: short stacking energy: -56.349 Base-Backbone interact. energy: -0.088 local terms energy: -56.179569 where: bonds (distance) C4'-P energy: -10.433 bonds (distance) P-C4' energy: -13.017 flat angles C4'-P-C4' energy: -11.079 flat angles P-C4'-P energy: -12.291 tors. eta vs tors. theta energy: -9.360 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: 1, replica: 7 ===================================== Write number: 295 Temperature: 0.900000 Total energy: -244.187724 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -244.187724 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -244.517887 (E_RNA) where: Base-Base interactions energy: -162.508 where: short stacking energy: -81.944 Base-Backbone interact. energy: -0.004 local terms energy: -82.006092 where: bonds (distance) C4'-P energy: -14.684 bonds (distance) P-C4' energy: -15.085 flat angles C4'-P-C4' energy: -18.819 flat angles P-C4'-P energy: -10.258 tors. eta vs tors. theta energy: -23.160 Dist. restrs. and SS energy: 0.330 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 295 Temperature: 0.950000 Total energy: -239.210347 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -239.210347 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -239.634849 (E_RNA) where: Base-Base interactions energy: -158.950 where: short stacking energy: -69.431 Base-Backbone interact. energy: -0.444 local terms energy: -80.240542 where: bonds (distance) C4'-P energy: -14.575 bonds (distance) P-C4' energy: -13.671 flat angles C4'-P-C4' energy: -15.535 flat angles P-C4'-P energy: -14.850 tors. eta vs tors. theta energy: -21.609 Dist. restrs. and SS energy: 0.425 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 295 Temperature: 1.000000 Total energy: -231.704109 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -231.704109 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -231.879097 (E_RNA) where: Base-Base interactions energy: -149.415 where: short stacking energy: -65.000 Base-Backbone interact. energy: -0.722 local terms energy: -81.742507 where: bonds (distance) C4'-P energy: -16.391 bonds (distance) P-C4' energy: -18.386 flat angles C4'-P-C4' energy: -15.896 flat angles P-C4'-P energy: -10.828 tors. eta vs tors. theta energy: -20.242 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: 4, replica: 2 ===================================== Write number: 295 Temperature: 1.050000 Total energy: -219.960119 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -219.960119 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -220.429764 (E_RNA) where: Base-Base interactions energy: -147.987 where: short stacking energy: -65.003 Base-Backbone interact. energy: -0.009 local terms energy: -72.434197 where: bonds (distance) C4'-P energy: -12.715 bonds (distance) P-C4' energy: -16.037 flat angles C4'-P-C4' energy: -16.569 flat angles P-C4'-P energy: -10.803 tors. eta vs tors. theta energy: -16.310 Dist. restrs. and SS energy: 0.470 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 295 Temperature: 1.100000 Total energy: -199.816890 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -199.816890 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -199.886270 (E_RNA) where: Base-Base interactions energy: -133.529 where: short stacking energy: -69.587 Base-Backbone interact. energy: -0.174 local terms energy: -66.183326 where: bonds (distance) C4'-P energy: -16.200 bonds (distance) P-C4' energy: -13.808 flat angles C4'-P-C4' energy: -13.927 flat angles P-C4'-P energy: -5.493 tors. eta vs tors. theta energy: -16.755 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: 6, replica: 4 ===================================== Write number: 295 Temperature: 1.150000 Total energy: -220.728597 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -220.728597 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -221.259230 (E_RNA) where: Base-Base interactions energy: -154.203 where: short stacking energy: -58.361 Base-Backbone interact. energy: -0.080 local terms energy: -66.976044 where: bonds (distance) C4'-P energy: -13.803 bonds (distance) P-C4' energy: -9.507 flat angles C4'-P-C4' energy: -15.044 flat angles P-C4'-P energy: -12.118 tors. eta vs tors. theta energy: -16.503 Dist. restrs. and SS energy: 0.531 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 295 Temperature: 1.200000 Total energy: -185.295871 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -185.295871 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -185.415126 (E_RNA) where: Base-Base interactions energy: -124.234 where: short stacking energy: -57.630 Base-Backbone interact. energy: 1.802 local terms energy: -62.983582 where: bonds (distance) C4'-P energy: -8.756 bonds (distance) P-C4' energy: -12.328 flat angles C4'-P-C4' energy: -15.609 flat angles P-C4'-P energy: -14.148 tors. eta vs tors. theta energy: -12.142 Dist. restrs. and SS energy: 0.119 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 295 Temperature: 1.250000 Total energy: -159.282828 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -159.282828 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -159.387268 (E_RNA) where: Base-Base interactions energy: -93.572 where: short stacking energy: -42.792 Base-Backbone interact. energy: -1.310 local terms energy: -64.504959 where: bonds (distance) C4'-P energy: -14.406 bonds (distance) P-C4' energy: -16.199 flat angles C4'-P-C4' energy: -13.455 flat angles P-C4'-P energy: -8.919 tors. eta vs tors. theta energy: -11.526 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: 9, replica: 1 ===================================== Write number: 295 Temperature: 1.300000 Total energy: -196.529938 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -196.529938 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -196.529938 (E_RNA) where: Base-Base interactions energy: -129.768 where: short stacking energy: -58.789 Base-Backbone interact. energy: -0.039 local terms energy: -66.723356 where: bonds (distance) C4'-P energy: -13.844 bonds (distance) P-C4' energy: -14.522 flat angles C4'-P-C4' energy: -9.552 flat angles P-C4'-P energy: -11.274 tors. eta vs tors. theta energy: -17.531 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: 10, replica: 6 ===================================== Write number: 295 Temperature: 1.350000 Total energy: -150.504858 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -150.504858 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -150.717009 (E_RNA) where: Base-Base interactions energy: -99.929 where: short stacking energy: -44.276 Base-Backbone interact. energy: -0.183 local terms energy: -50.605076 where: bonds (distance) C4'-P energy: -13.197 bonds (distance) P-C4' energy: -14.094 flat angles C4'-P-C4' energy: -15.591 flat angles P-C4'-P energy: -5.161 tors. eta vs tors. theta energy: -2.562 Dist. restrs. and SS energy: 0.212 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 296 Temperature: 0.900000 Total energy: -241.123574 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -241.123574 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -241.416048 (E_RNA) where: Base-Base interactions energy: -159.525 where: short stacking energy: -71.274 Base-Backbone interact. energy: 0.594 local terms energy: -82.484966 where: bonds (distance) C4'-P energy: -15.683 bonds (distance) P-C4' energy: -13.424 flat angles C4'-P-C4' energy: -16.867 flat angles P-C4'-P energy: -12.703 tors. eta vs tors. theta energy: -23.809 Dist. restrs. and SS energy: 0.292 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 296 Temperature: 0.950000 Total energy: -241.789670 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -241.789670 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -241.844061 (E_RNA) where: Base-Base interactions energy: -158.903 where: short stacking energy: -78.437 Base-Backbone interact. energy: -0.006 local terms energy: -82.935220 where: bonds (distance) C4'-P energy: -17.721 bonds (distance) P-C4' energy: -17.312 flat angles C4'-P-C4' energy: -16.235 flat angles P-C4'-P energy: -11.584 tors. eta vs tors. theta energy: -20.084 Dist. restrs. and SS energy: 0.054 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 296 Temperature: 1.000000 Total energy: -239.123331 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -239.123331 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -239.818176 (E_RNA) where: Base-Base interactions energy: -155.326 where: short stacking energy: -63.974 Base-Backbone interact. energy: -0.004 local terms energy: -84.488466 where: bonds (distance) C4'-P energy: -15.087 bonds (distance) P-C4' energy: -18.414 flat angles C4'-P-C4' energy: -15.112 flat angles P-C4'-P energy: -13.127 tors. eta vs tors. theta energy: -22.748 Dist. restrs. and SS energy: 0.695 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 296 Temperature: 1.050000 Total energy: -237.952399 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -237.952399 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -238.007395 (E_RNA) where: Base-Base interactions energy: -156.699 where: short stacking energy: -66.825 Base-Backbone interact. energy: -0.693 local terms energy: -80.615817 where: bonds (distance) C4'-P energy: -15.572 bonds (distance) P-C4' energy: -16.064 flat angles C4'-P-C4' energy: -18.511 flat angles P-C4'-P energy: -8.618 tors. eta vs tors. theta energy: -21.851 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: 4 ===================================== Write number: 296 Temperature: 1.100000 Total energy: -225.427194 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -225.427194 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -225.768282 (E_RNA) where: Base-Base interactions energy: -147.266 where: short stacking energy: -61.143 Base-Backbone interact. energy: -0.035 local terms energy: -78.467263 where: bonds (distance) C4'-P energy: -15.111 bonds (distance) P-C4' energy: -12.931 flat angles C4'-P-C4' energy: -16.671 flat angles P-C4'-P energy: -11.026 tors. eta vs tors. theta energy: -22.728 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: 10 ===================================== Write number: 296 Temperature: 1.150000 Total energy: -204.871859 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -204.871859 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -205.237087 (E_RNA) where: Base-Base interactions energy: -129.469 where: short stacking energy: -58.801 Base-Backbone interact. energy: -0.029 local terms energy: -75.739206 where: bonds (distance) C4'-P energy: -17.107 bonds (distance) P-C4' energy: -14.694 flat angles C4'-P-C4' energy: -16.873 flat angles P-C4'-P energy: -13.406 tors. eta vs tors. theta energy: -13.659 Dist. restrs. and SS energy: 0.365 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 296 Temperature: 1.200000 Total energy: -169.224122 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -169.224122 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -169.463733 (E_RNA) where: Base-Base interactions energy: -102.510 where: short stacking energy: -49.612 Base-Backbone interact. energy: -0.494 local terms energy: -66.459876 where: bonds (distance) C4'-P energy: -14.487 bonds (distance) P-C4' energy: -15.291 flat angles C4'-P-C4' energy: -17.476 flat angles P-C4'-P energy: -10.371 tors. eta vs tors. theta energy: -8.833 Dist. restrs. and SS energy: 0.240 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 296 Temperature: 1.250000 Total energy: -193.213656 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -193.213656 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -193.529515 (E_RNA) where: Base-Base interactions energy: -125.893 where: short stacking energy: -57.998 Base-Backbone interact. energy: -0.185 local terms energy: -67.451957 where: bonds (distance) C4'-P energy: -16.096 bonds (distance) P-C4' energy: -10.871 flat angles C4'-P-C4' energy: -14.264 flat angles P-C4'-P energy: -11.921 tors. eta vs tors. theta energy: -14.299 Dist. restrs. and SS energy: 0.316 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 296 Temperature: 1.300000 Total energy: -159.867619 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -159.867619 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -160.121486 (E_RNA) where: Base-Base interactions energy: -99.958 where: short stacking energy: -43.624 Base-Backbone interact. energy: -0.282 local terms energy: -59.881730 where: bonds (distance) C4'-P energy: -10.364 bonds (distance) P-C4' energy: -15.070 flat angles C4'-P-C4' energy: -14.496 flat angles P-C4'-P energy: -7.144 tors. eta vs tors. theta energy: -12.807 Dist. restrs. and SS energy: 0.254 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 296 Temperature: 1.350000 Total energy: -186.014162 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -186.014162 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -186.082262 (E_RNA) where: Base-Base interactions energy: -118.491 where: short stacking energy: -53.454 Base-Backbone interact. energy: -1.422 local terms energy: -66.169386 where: bonds (distance) C4'-P energy: -15.008 bonds (distance) P-C4' energy: -13.025 flat angles C4'-P-C4' energy: -16.118 flat angles P-C4'-P energy: -7.528 tors. eta vs tors. theta energy: -14.490 Dist. restrs. and SS energy: 0.068 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 297 Temperature: 0.900000 Total energy: -240.199152 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -240.199152 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -240.560326 (E_RNA) where: Base-Base interactions energy: -163.522 where: short stacking energy: -68.615 Base-Backbone interact. energy: -0.565 local terms energy: -76.472624 where: bonds (distance) C4'-P energy: -13.699 bonds (distance) P-C4' energy: -15.300 flat angles C4'-P-C4' energy: -16.107 flat angles P-C4'-P energy: -10.298 tors. eta vs tors. theta energy: -21.068 Dist. restrs. and SS energy: 0.361 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 297 Temperature: 0.950000 Total energy: -244.939113 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -244.939113 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -245.235414 (E_RNA) where: Base-Base interactions energy: -165.612 where: short stacking energy: -73.885 Base-Backbone interact. energy: 0.074 local terms energy: -79.697588 where: bonds (distance) C4'-P energy: -16.797 bonds (distance) P-C4' energy: -17.150 flat angles C4'-P-C4' energy: -16.729 flat angles P-C4'-P energy: -8.117 tors. eta vs tors. theta energy: -20.906 Dist. restrs. and SS energy: 0.296 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 297 Temperature: 1.000000 Total energy: -235.212903 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -235.212903 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -235.458487 (E_RNA) where: Base-Base interactions energy: -152.522 where: short stacking energy: -74.513 Base-Backbone interact. energy: -0.056 local terms energy: -82.880341 where: bonds (distance) C4'-P energy: -16.104 bonds (distance) P-C4' energy: -16.473 flat angles C4'-P-C4' energy: -16.790 flat angles P-C4'-P energy: -11.883 tors. eta vs tors. theta energy: -21.630 Dist. restrs. and SS energy: 0.246 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 297 Temperature: 1.050000 Total energy: -225.886524 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -225.886524 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -226.182010 (E_RNA) where: Base-Base interactions energy: -155.586 where: short stacking energy: -71.558 Base-Backbone interact. energy: -1.580 local terms energy: -69.016333 where: bonds (distance) C4'-P energy: -6.788 bonds (distance) P-C4' energy: -13.052 flat angles C4'-P-C4' energy: -13.156 flat angles P-C4'-P energy: -13.970 tors. eta vs tors. theta energy: -22.050 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: 5, replica: 5 ===================================== Write number: 297 Temperature: 1.100000 Total energy: -196.878524 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -196.878524 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -196.939861 (E_RNA) where: Base-Base interactions energy: -128.769 where: short stacking energy: -69.230 Base-Backbone interact. energy: -0.003 local terms energy: -68.168215 where: bonds (distance) C4'-P energy: -16.043 bonds (distance) P-C4' energy: -10.216 flat angles C4'-P-C4' energy: -16.100 flat angles P-C4'-P energy: -11.815 tors. eta vs tors. theta energy: -13.994 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: 297 Temperature: 1.150000 Total energy: -198.219225 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -198.219225 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -198.260845 (E_RNA) where: Base-Base interactions energy: -133.268 where: short stacking energy: -56.101 Base-Backbone interact. energy: -0.451 local terms energy: -64.542025 where: bonds (distance) C4'-P energy: -10.440 bonds (distance) P-C4' energy: -15.992 flat angles C4'-P-C4' energy: -9.781 flat angles P-C4'-P energy: -11.451 tors. eta vs tors. theta energy: -16.878 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: 7, replica: 8 ===================================== Write number: 297 Temperature: 1.200000 Total energy: -186.639903 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -186.639903 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -186.921394 (E_RNA) where: Base-Base interactions energy: -126.318 where: short stacking energy: -51.505 Base-Backbone interact. energy: -0.129 local terms energy: -60.474013 where: bonds (distance) C4'-P energy: -14.388 bonds (distance) P-C4' energy: -15.284 flat angles C4'-P-C4' energy: -9.983 flat angles P-C4'-P energy: -8.149 tors. eta vs tors. theta energy: -12.670 Dist. restrs. and SS energy: 0.281 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 297 Temperature: 1.250000 Total energy: -174.424344 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -174.424344 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -174.532015 (E_RNA) where: Base-Base interactions energy: -109.415 where: short stacking energy: -51.729 Base-Backbone interact. energy: -0.103 local terms energy: -65.014146 where: bonds (distance) C4'-P energy: -16.139 bonds (distance) P-C4' energy: -14.926 flat angles C4'-P-C4' energy: -13.644 flat angles P-C4'-P energy: -7.201 tors. eta vs tors. theta energy: -13.105 Dist. restrs. and SS energy: 0.108 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 297 Temperature: 1.300000 Total energy: -191.649401 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -191.649401 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -191.972429 (E_RNA) where: Base-Base interactions energy: -119.249 where: short stacking energy: -60.295 Base-Backbone interact. energy: -0.335 local terms energy: -72.388157 where: bonds (distance) C4'-P energy: -16.994 bonds (distance) P-C4' energy: -10.408 flat angles C4'-P-C4' energy: -16.608 flat angles P-C4'-P energy: -11.795 tors. eta vs tors. theta energy: -16.583 Dist. restrs. and SS energy: 0.323 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 297 Temperature: 1.350000 Total energy: -178.003021 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -178.003021 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -178.057951 (E_RNA) where: Base-Base interactions energy: -115.084 where: short stacking energy: -54.302 Base-Backbone interact. energy: -0.308 local terms energy: -62.665350 where: bonds (distance) C4'-P energy: -14.193 bonds (distance) P-C4' energy: -15.768 flat angles C4'-P-C4' energy: -13.388 flat angles P-C4'-P energy: -7.207 tors. eta vs tors. theta energy: -12.110 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: 1, replica: 2 ===================================== Write number: 298 Temperature: 0.900000 Total energy: -242.865463 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -242.865463 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -243.290004 (E_RNA) where: Base-Base interactions energy: -155.325 where: short stacking energy: -70.676 Base-Backbone interact. energy: -0.002 local terms energy: -87.962962 where: bonds (distance) C4'-P energy: -18.639 bonds (distance) P-C4' energy: -18.222 flat angles C4'-P-C4' energy: -17.674 flat angles P-C4'-P energy: -9.999 tors. eta vs tors. theta energy: -23.431 Dist. restrs. and SS energy: 0.425 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 298 Temperature: 0.950000 Total energy: -234.285029 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -234.285029 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -234.524508 (E_RNA) where: Base-Base interactions energy: -156.832 where: short stacking energy: -69.136 Base-Backbone interact. energy: -0.471 local terms energy: -77.220895 where: bonds (distance) C4'-P energy: -17.206 bonds (distance) P-C4' energy: -13.098 flat angles C4'-P-C4' energy: -18.460 flat angles P-C4'-P energy: -10.382 tors. eta vs tors. theta energy: -18.076 Dist. restrs. and SS energy: 0.239 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 298 Temperature: 1.000000 Total energy: -226.441617 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -226.441617 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -226.455297 (E_RNA) where: Base-Base interactions energy: -159.447 where: short stacking energy: -63.522 Base-Backbone interact. energy: -0.077 local terms energy: -66.931358 where: bonds (distance) C4'-P energy: -10.640 bonds (distance) P-C4' energy: -14.450 flat angles C4'-P-C4' energy: -13.803 flat angles P-C4'-P energy: -11.507 tors. eta vs tors. theta energy: -16.531 Dist. restrs. and SS energy: 0.014 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 298 Temperature: 1.050000 Total energy: -241.154629 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -241.154629 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -241.524702 (E_RNA) where: Base-Base interactions energy: -158.944 where: short stacking energy: -75.253 Base-Backbone interact. energy: -0.033 local terms energy: -82.547192 where: bonds (distance) C4'-P energy: -11.285 bonds (distance) P-C4' energy: -17.134 flat angles C4'-P-C4' energy: -16.887 flat angles P-C4'-P energy: -12.589 tors. eta vs tors. theta energy: -24.651 Dist. restrs. and SS energy: 0.370 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 298 Temperature: 1.100000 Total energy: -222.827990 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -222.827990 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -222.892289 (E_RNA) where: Base-Base interactions energy: -146.380 where: short stacking energy: -60.083 Base-Backbone interact. energy: -0.745 local terms energy: -75.766916 where: bonds (distance) C4'-P energy: -13.679 bonds (distance) P-C4' energy: -15.603 flat angles C4'-P-C4' energy: -14.692 flat angles P-C4'-P energy: -13.907 tors. eta vs tors. theta energy: -17.886 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: 6, replica: 10 ===================================== Write number: 298 Temperature: 1.150000 Total energy: -217.323634 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -217.323634 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -217.804656 (E_RNA) where: Base-Base interactions energy: -148.762 where: short stacking energy: -57.724 Base-Backbone interact. energy: -0.006 local terms energy: -69.036726 where: bonds (distance) C4'-P energy: -9.703 bonds (distance) P-C4' energy: -12.778 flat angles C4'-P-C4' energy: -17.046 flat angles P-C4'-P energy: -9.209 tors. eta vs tors. theta energy: -20.300 Dist. restrs. and SS energy: 0.481 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 298 Temperature: 1.200000 Total energy: -176.956071 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -176.956071 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -176.972627 (E_RNA) where: Base-Base interactions energy: -114.369 where: short stacking energy: -51.720 Base-Backbone interact. energy: -0.203 local terms energy: -62.400882 where: bonds (distance) C4'-P energy: -10.992 bonds (distance) P-C4' energy: -15.674 flat angles C4'-P-C4' energy: -12.924 flat angles P-C4'-P energy: -7.740 tors. eta vs tors. theta energy: -15.071 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: 8 ===================================== Write number: 298 Temperature: 1.250000 Total energy: -182.360981 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -182.360981 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -182.434867 (E_RNA) where: Base-Base interactions energy: -117.636 where: short stacking energy: -57.479 Base-Backbone interact. energy: -0.341 local terms energy: -64.457425 where: bonds (distance) C4'-P energy: -15.189 bonds (distance) P-C4' energy: -9.620 flat angles C4'-P-C4' energy: -14.780 flat angles P-C4'-P energy: -9.217 tors. eta vs tors. theta energy: -15.652 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: 9, replica: 1 ===================================== Write number: 298 Temperature: 1.300000 Total energy: -176.052754 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -176.052754 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -176.503311 (E_RNA) where: Base-Base interactions energy: -121.076 where: short stacking energy: -50.311 Base-Backbone interact. energy: 2.292 local terms energy: -57.719964 where: bonds (distance) C4'-P energy: -15.819 bonds (distance) P-C4' energy: -13.595 flat angles C4'-P-C4' energy: -11.405 flat angles P-C4'-P energy: -4.098 tors. eta vs tors. theta energy: -12.804 Dist. restrs. and SS energy: 0.451 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 298 Temperature: 1.350000 Total energy: -162.971537 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -162.971537 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -163.051363 (E_RNA) where: Base-Base interactions energy: -108.129 where: short stacking energy: -48.979 Base-Backbone interact. energy: -0.260 local terms energy: -54.662169 where: bonds (distance) C4'-P energy: -12.703 bonds (distance) P-C4' energy: -9.588 flat angles C4'-P-C4' energy: -13.649 flat angles P-C4'-P energy: -8.194 tors. eta vs tors. theta energy: -10.527 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: 1, replica: 2 ===================================== Write number: 299 Temperature: 0.900000 Total energy: -239.559097 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -239.559097 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -239.794712 (E_RNA) where: Base-Base interactions energy: -163.071 where: short stacking energy: -71.538 Base-Backbone interact. energy: -1.210 local terms energy: -75.514485 where: bonds (distance) C4'-P energy: -17.968 bonds (distance) P-C4' energy: -11.578 flat angles C4'-P-C4' energy: -17.357 flat angles P-C4'-P energy: -9.144 tors. eta vs tors. theta energy: -19.468 Dist. restrs. and SS energy: 0.236 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 299 Temperature: 0.950000 Total energy: -245.587421 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -245.587421 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -245.884842 (E_RNA) where: Base-Base interactions energy: -165.506 where: short stacking energy: -75.474 Base-Backbone interact. energy: -1.933 local terms energy: -78.445134 where: bonds (distance) C4'-P energy: -12.052 bonds (distance) P-C4' energy: -13.722 flat angles C4'-P-C4' energy: -17.361 flat angles P-C4'-P energy: -12.061 tors. eta vs tors. theta energy: -23.250 Dist. restrs. and SS energy: 0.297 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 299 Temperature: 1.000000 Total energy: -214.315813 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -214.315813 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -214.315813 (E_RNA) where: Base-Base interactions energy: -141.325 where: short stacking energy: -65.553 Base-Backbone interact. energy: -1.424 local terms energy: -71.566655 where: bonds (distance) C4'-P energy: -14.110 bonds (distance) P-C4' energy: -13.792 flat angles C4'-P-C4' energy: -16.355 flat angles P-C4'-P energy: -9.105 tors. eta vs tors. theta energy: -18.205 Dist. restrs. and SS energy: 0.000 (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: 299 Temperature: 1.050000 Total energy: -206.004204 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -206.004204 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -206.036487 (E_RNA) where: Base-Base interactions energy: -133.893 where: short stacking energy: -71.775 Base-Backbone interact. energy: -0.001 local terms energy: -72.142271 where: bonds (distance) C4'-P energy: -13.688 bonds (distance) P-C4' energy: -15.360 flat angles C4'-P-C4' energy: -13.967 flat angles P-C4'-P energy: -12.255 tors. eta vs tors. theta energy: -16.872 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: 5, replica: 5 ===================================== Write number: 299 Temperature: 1.100000 Total energy: -206.237241 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -206.237241 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -206.305604 (E_RNA) where: Base-Base interactions energy: -128.074 where: short stacking energy: -63.450 Base-Backbone interact. energy: -0.082 local terms energy: -78.148858 where: bonds (distance) C4'-P energy: -15.195 bonds (distance) P-C4' energy: -16.198 flat angles C4'-P-C4' energy: -17.904 flat angles P-C4'-P energy: -11.106 tors. eta vs tors. theta energy: -17.746 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: 6, replica: 10 ===================================== Write number: 299 Temperature: 1.150000 Total energy: -193.734394 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -193.734394 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -194.082602 (E_RNA) where: Base-Base interactions energy: -124.997 where: short stacking energy: -46.013 Base-Backbone interact. energy: -0.148 local terms energy: -68.937393 where: bonds (distance) C4'-P energy: -16.122 bonds (distance) P-C4' energy: -18.376 flat angles C4'-P-C4' energy: -12.793 flat angles P-C4'-P energy: -6.982 tors. eta vs tors. theta energy: -14.665 Dist. restrs. and SS energy: 0.348 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 299 Temperature: 1.200000 Total energy: -164.711658 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -164.711658 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -164.764535 (E_RNA) where: Base-Base interactions energy: -109.805 where: short stacking energy: -54.437 Base-Backbone interact. energy: 0.388 local terms energy: -55.347326 where: bonds (distance) C4'-P energy: -12.610 bonds (distance) P-C4' energy: -15.018 flat angles C4'-P-C4' energy: -11.413 flat angles P-C4'-P energy: -5.471 tors. eta vs tors. theta energy: -10.835 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: 8, replica: 8 ===================================== Write number: 299 Temperature: 1.250000 Total energy: -173.013328 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -173.013328 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -173.018203 (E_RNA) where: Base-Base interactions energy: -109.423 where: short stacking energy: -46.391 Base-Backbone interact. energy: -0.270 local terms energy: -63.325034 where: bonds (distance) C4'-P energy: -13.339 bonds (distance) P-C4' energy: -12.547 flat angles C4'-P-C4' energy: -14.607 flat angles P-C4'-P energy: -12.193 tors. eta vs tors. theta energy: -10.639 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: 1 ===================================== Write number: 299 Temperature: 1.300000 Total energy: -152.575314 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -152.575314 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -152.605684 (E_RNA) where: Base-Base interactions energy: -95.559 where: short stacking energy: -36.187 Base-Backbone interact. energy: -0.859 local terms energy: -56.187638 where: bonds (distance) C4'-P energy: -13.794 bonds (distance) P-C4' energy: -11.250 flat angles C4'-P-C4' energy: -14.310 flat angles P-C4'-P energy: -12.295 tors. eta vs tors. theta energy: -4.539 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: 299 Temperature: 1.350000 Total energy: -156.108385 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -156.108385 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -156.186022 (E_RNA) where: Base-Base interactions energy: -98.783 where: short stacking energy: -48.029 Base-Backbone interact. energy: -0.216 local terms energy: -57.186763 where: bonds (distance) C4'-P energy: -10.753 bonds (distance) P-C4' energy: -15.523 flat angles C4'-P-C4' energy: -15.248 flat angles P-C4'-P energy: -8.676 tors. eta vs tors. theta energy: -6.987 Dist. restrs. and SS energy: 0.078 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 300 Temperature: 0.900000 Total energy: -235.758108 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -235.758108 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -236.047486 (E_RNA) where: Base-Base interactions energy: -156.449 where: short stacking energy: -68.239 Base-Backbone interact. energy: -1.460 local terms energy: -78.138127 where: bonds (distance) C4'-P energy: -15.019 bonds (distance) P-C4' energy: -14.464 flat angles C4'-P-C4' energy: -18.203 flat angles P-C4'-P energy: -12.695 tors. eta vs tors. theta energy: -17.757 Dist. restrs. and SS energy: 0.289 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 300 Temperature: 0.950000 Total energy: -239.935161 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -239.935161 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -240.315713 (E_RNA) where: Base-Base interactions energy: -162.253 where: short stacking energy: -72.183 Base-Backbone interact. energy: 0.254 local terms energy: -78.317065 where: bonds (distance) C4'-P energy: -13.451 bonds (distance) P-C4' energy: -16.846 flat angles C4'-P-C4' energy: -19.906 flat angles P-C4'-P energy: -8.213 tors. eta vs tors. theta energy: -19.901 Dist. restrs. and SS energy: 0.381 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 300 Temperature: 1.000000 Total energy: -227.112561 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -227.112561 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -227.112561 (E_RNA) where: Base-Base interactions energy: -158.856 where: short stacking energy: -65.895 Base-Backbone interact. energy: -0.151 local terms energy: -68.105331 where: bonds (distance) C4'-P energy: -8.276 bonds (distance) P-C4' energy: -14.631 flat angles C4'-P-C4' energy: -15.835 flat angles P-C4'-P energy: -8.445 tors. eta vs tors. theta energy: -20.918 Dist. restrs. and SS energy: 0.000 (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: 300 Temperature: 1.050000 Total energy: -204.847279 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -204.847279 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -204.923636 (E_RNA) where: Base-Base interactions energy: -132.958 where: short stacking energy: -62.214 Base-Backbone interact. energy: 0.245 local terms energy: -72.210693 where: bonds (distance) C4'-P energy: -17.595 bonds (distance) P-C4' energy: -15.170 flat angles C4'-P-C4' energy: -13.437 flat angles P-C4'-P energy: -9.296 tors. eta vs tors. theta energy: -16.712 Dist. restrs. and SS energy: 0.076 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 300 Temperature: 1.100000 Total energy: -197.641228 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -197.641228 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -197.789889 (E_RNA) where: Base-Base interactions energy: -126.330 where: short stacking energy: -57.508 Base-Backbone interact. energy: -0.149 local terms energy: -71.311058 where: bonds (distance) C4'-P energy: -13.252 bonds (distance) P-C4' energy: -16.862 flat angles C4'-P-C4' energy: -13.755 flat angles P-C4'-P energy: -13.915 tors. eta vs tors. theta energy: -13.526 Dist. restrs. and SS energy: 0.149 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 300 Temperature: 1.150000 Total energy: -208.728719 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -208.728719 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -209.057820 (E_RNA) where: Base-Base interactions energy: -142.786 where: short stacking energy: -65.715 Base-Backbone interact. energy: 1.409 local terms energy: -67.680986 where: bonds (distance) C4'-P energy: -14.314 bonds (distance) P-C4' energy: -14.024 flat angles C4'-P-C4' energy: -14.466 flat angles P-C4'-P energy: -8.247 tors. eta vs tors. theta energy: -16.630 Dist. restrs. and SS energy: 0.329 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 300 Temperature: 1.200000 Total energy: -167.933074 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -167.933074 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -167.941201 (E_RNA) where: Base-Base interactions energy: -104.636 where: short stacking energy: -50.886 Base-Backbone interact. energy: -0.339 local terms energy: -62.966155 where: bonds (distance) C4'-P energy: -12.768 bonds (distance) P-C4' energy: -16.002 flat angles C4'-P-C4' energy: -15.021 flat angles P-C4'-P energy: -6.834 tors. eta vs tors. theta energy: -12.341 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: 300 Temperature: 1.250000 Total energy: -159.815685 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -159.815685 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -160.135581 (E_RNA) where: Base-Base interactions energy: -108.630 where: short stacking energy: -44.629 Base-Backbone interact. energy: -0.429 local terms energy: -51.076594 where: bonds (distance) C4'-P energy: -10.239 bonds (distance) P-C4' energy: -14.227 flat angles C4'-P-C4' energy: -10.242 flat angles P-C4'-P energy: -11.097 tors. eta vs tors. theta energy: -5.271 Dist. restrs. and SS energy: 0.320 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 300 Temperature: 1.300000 Total energy: -163.513923 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -163.513923 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -163.801840 (E_RNA) where: Base-Base interactions energy: -114.809 where: short stacking energy: -57.397 Base-Backbone interact. energy: -0.360 local terms energy: -48.633225 where: bonds (distance) C4'-P energy: -9.659 bonds (distance) P-C4' energy: -9.503 flat angles C4'-P-C4' energy: -10.932 flat angles P-C4'-P energy: -9.526 tors. eta vs tors. theta energy: -9.013 Dist. restrs. and SS energy: 0.288 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 300 Temperature: 1.350000 Total energy: -147.129290 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -147.129290 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -147.208695 (E_RNA) where: Base-Base interactions energy: -91.407 where: short stacking energy: -46.230 Base-Backbone interact. energy: 1.605 local terms energy: -57.406844 where: bonds (distance) C4'-P energy: -13.469 bonds (distance) P-C4' energy: -11.733 flat angles C4'-P-C4' energy: -12.827 flat angles P-C4'-P energy: -9.469 tors. eta vs tors. theta energy: -9.910 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: 301 Temperature: 0.900000 Total energy: -243.464303 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -243.464303 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -243.618979 (E_RNA) where: Base-Base interactions energy: -157.146 where: short stacking energy: -72.056 Base-Backbone interact. energy: -0.252 local terms energy: -86.220925 where: bonds (distance) C4'-P energy: -17.985 bonds (distance) P-C4' energy: -17.501 flat angles C4'-P-C4' energy: -17.340 flat angles P-C4'-P energy: -11.370 tors. eta vs tors. theta energy: -22.025 Dist. restrs. and SS energy: 0.155 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 301 Temperature: 0.950000 Total energy: -246.284961 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -246.284961 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -246.662417 (E_RNA) where: Base-Base interactions energy: -173.007 where: short stacking energy: -62.205 Base-Backbone interact. energy: -0.117 local terms energy: -73.538399 where: bonds (distance) C4'-P energy: -12.065 bonds (distance) P-C4' energy: -14.798 flat angles C4'-P-C4' energy: -15.979 flat angles P-C4'-P energy: -14.595 tors. eta vs tors. theta energy: -16.102 Dist. restrs. and SS energy: 0.377 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 301 Temperature: 1.000000 Total energy: -234.154437 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -234.154437 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -234.298172 (E_RNA) where: Base-Base interactions energy: -148.570 where: short stacking energy: -68.635 Base-Backbone interact. energy: -0.004 local terms energy: -85.724567 where: bonds (distance) C4'-P energy: -16.010 bonds (distance) P-C4' energy: -14.754 flat angles C4'-P-C4' energy: -18.065 flat angles P-C4'-P energy: -14.008 tors. eta vs tors. theta energy: -22.886 Dist. restrs. and SS energy: 0.144 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 301 Temperature: 1.050000 Total energy: -207.718487 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -207.718487 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -207.950312 (E_RNA) where: Base-Base interactions energy: -140.113 where: short stacking energy: -69.849 Base-Backbone interact. energy: -0.050 local terms energy: -67.786941 where: bonds (distance) C4'-P energy: -15.481 bonds (distance) P-C4' energy: -8.546 flat angles C4'-P-C4' energy: -16.660 flat angles P-C4'-P energy: -8.523 tors. eta vs tors. theta energy: -18.577 Dist. restrs. and SS energy: 0.232 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 301 Temperature: 1.100000 Total energy: -208.837933 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -208.837933 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -209.066231 (E_RNA) where: Base-Base interactions energy: -134.165 where: short stacking energy: -59.069 Base-Backbone interact. energy: -0.152 local terms energy: -74.749176 where: bonds (distance) C4'-P energy: -14.589 bonds (distance) P-C4' energy: -18.020 flat angles C4'-P-C4' energy: -17.371 flat angles P-C4'-P energy: -7.826 tors. eta vs tors. theta energy: -16.943 Dist. restrs. and SS energy: 0.228 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 301 Temperature: 1.150000 Total energy: -201.796327 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -201.796327 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -202.056781 (E_RNA) where: Base-Base interactions energy: -133.288 where: short stacking energy: -61.596 Base-Backbone interact. energy: -0.299 local terms energy: -68.470117 where: bonds (distance) C4'-P energy: -8.803 bonds (distance) P-C4' energy: -15.657 flat angles C4'-P-C4' energy: -15.998 flat angles P-C4'-P energy: -10.079 tors. eta vs tors. theta energy: -17.933 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: 7, replica: 8 ===================================== Write number: 301 Temperature: 1.200000 Total energy: -172.315178 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -172.315178 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -172.396667 (E_RNA) where: Base-Base interactions energy: -106.675 where: short stacking energy: -57.019 Base-Backbone interact. energy: -0.081 local terms energy: -65.640809 where: bonds (distance) C4'-P energy: -10.271 bonds (distance) P-C4' energy: -14.421 flat angles C4'-P-C4' energy: -15.220 flat angles P-C4'-P energy: -10.577 tors. eta vs tors. theta energy: -15.152 Dist. restrs. and SS energy: 0.081 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 301 Temperature: 1.250000 Total energy: -176.763498 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -176.763498 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -177.080553 (E_RNA) where: Base-Base interactions energy: -114.933 where: short stacking energy: -51.696 Base-Backbone interact. energy: -0.393 local terms energy: -61.755122 where: bonds (distance) C4'-P energy: -15.844 bonds (distance) P-C4' energy: -14.328 flat angles C4'-P-C4' energy: -11.723 flat angles P-C4'-P energy: -7.377 tors. eta vs tors. theta energy: -12.483 Dist. restrs. and SS energy: 0.317 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 301 Temperature: 1.300000 Total energy: -160.621428 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -160.621428 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -161.051604 (E_RNA) where: Base-Base interactions energy: -105.161 where: short stacking energy: -47.354 Base-Backbone interact. energy: -0.017 local terms energy: -55.873435 where: bonds (distance) C4'-P energy: -12.445 bonds (distance) P-C4' energy: -16.006 flat angles C4'-P-C4' energy: -12.116 flat angles P-C4'-P energy: -8.642 tors. eta vs tors. theta energy: -6.665 Dist. restrs. and SS energy: 0.430 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 301 Temperature: 1.350000 Total energy: -150.673386 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -150.673386 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -150.976175 (E_RNA) where: Base-Base interactions energy: -95.841 where: short stacking energy: -41.920 Base-Backbone interact. energy: -0.560 local terms energy: -54.574559 where: bonds (distance) C4'-P energy: -13.311 bonds (distance) P-C4' energy: -15.385 flat angles C4'-P-C4' energy: -9.730 flat angles P-C4'-P energy: -7.354 tors. eta vs tors. theta energy: -8.794 Dist. restrs. and SS energy: 0.303 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 302 Temperature: 0.900000 Total energy: -236.951445 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -236.951445 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -237.324737 (E_RNA) where: Base-Base interactions energy: -159.345 where: short stacking energy: -69.604 Base-Backbone interact. energy: -0.256 local terms energy: -77.724103 where: bonds (distance) C4'-P energy: -8.902 bonds (distance) P-C4' energy: -17.314 flat angles C4'-P-C4' energy: -14.662 flat angles P-C4'-P energy: -14.574 tors. eta vs tors. theta energy: -22.271 Dist. restrs. and SS energy: 0.373 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 302 Temperature: 0.950000 Total energy: -249.127790 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -249.127790 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -249.186780 (E_RNA) where: Base-Base interactions energy: -170.360 where: short stacking energy: -64.996 Base-Backbone interact. energy: -0.346 local terms energy: -78.480256 where: bonds (distance) C4'-P energy: -11.647 bonds (distance) P-C4' energy: -17.814 flat angles C4'-P-C4' energy: -17.619 flat angles P-C4'-P energy: -9.194 tors. eta vs tors. theta energy: -22.206 Dist. restrs. and SS energy: 0.059 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 302 Temperature: 1.000000 Total energy: -221.313422 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -221.313422 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -221.663556 (E_RNA) where: Base-Base interactions energy: -146.630 where: short stacking energy: -70.111 Base-Backbone interact. energy: -0.023 local terms energy: -75.010273 where: bonds (distance) C4'-P energy: -14.657 bonds (distance) P-C4' energy: -17.647 flat angles C4'-P-C4' energy: -17.593 flat angles P-C4'-P energy: -9.469 tors. eta vs tors. theta energy: -15.646 Dist. restrs. and SS energy: 0.350 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 302 Temperature: 1.050000 Total energy: -221.495505 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -221.495505 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -221.673071 (E_RNA) where: Base-Base interactions energy: -151.286 where: short stacking energy: -61.193 Base-Backbone interact. energy: -0.017 local terms energy: -70.370047 where: bonds (distance) C4'-P energy: -14.967 bonds (distance) P-C4' energy: -13.642 flat angles C4'-P-C4' energy: -12.381 flat angles P-C4'-P energy: -9.021 tors. eta vs tors. theta energy: -20.359 Dist. restrs. and SS energy: 0.178 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 302 Temperature: 1.100000 Total energy: -224.402543 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -224.402543 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -224.498457 (E_RNA) where: Base-Base interactions energy: -158.395 where: short stacking energy: -62.488 Base-Backbone interact. energy: -0.020 local terms energy: -66.083235 where: bonds (distance) C4'-P energy: -14.586 bonds (distance) P-C4' energy: -15.064 flat angles C4'-P-C4' energy: -13.647 flat angles P-C4'-P energy: -4.390 tors. eta vs tors. theta energy: -18.397 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: 10 ===================================== Write number: 302 Temperature: 1.150000 Total energy: -197.437186 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -197.437186 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -197.484230 (E_RNA) where: Base-Base interactions energy: -128.694 where: short stacking energy: -62.994 Base-Backbone interact. energy: -1.216 local terms energy: -67.574763 where: bonds (distance) C4'-P energy: -11.684 bonds (distance) P-C4' energy: -19.237 flat angles C4'-P-C4' energy: -14.105 flat angles P-C4'-P energy: -9.261 tors. eta vs tors. theta energy: -13.288 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: 9 ===================================== Write number: 302 Temperature: 1.200000 Total energy: -184.904193 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -184.904193 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -185.271046 (E_RNA) where: Base-Base interactions energy: -119.213 where: short stacking energy: -61.647 Base-Backbone interact. energy: -0.469 local terms energy: -65.589162 where: bonds (distance) C4'-P energy: -10.893 bonds (distance) P-C4' energy: -18.324 flat angles C4'-P-C4' energy: -14.114 flat angles P-C4'-P energy: -7.421 tors. eta vs tors. theta energy: -14.837 Dist. restrs. and SS energy: 0.367 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 302 Temperature: 1.250000 Total energy: -163.992858 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -163.992858 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -164.022990 (E_RNA) where: Base-Base interactions energy: -99.081 where: short stacking energy: -50.688 Base-Backbone interact. energy: -0.037 local terms energy: -64.904784 where: bonds (distance) C4'-P energy: -15.528 bonds (distance) P-C4' energy: -14.592 flat angles C4'-P-C4' energy: -10.783 flat angles P-C4'-P energy: -12.802 tors. eta vs tors. theta energy: -11.200 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: 1 ===================================== Write number: 302 Temperature: 1.300000 Total energy: -169.359140 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -169.359140 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -169.738840 (E_RNA) where: Base-Base interactions energy: -101.466 where: short stacking energy: -52.500 Base-Backbone interact. energy: -0.111 local terms energy: -68.161929 where: bonds (distance) C4'-P energy: -14.180 bonds (distance) P-C4' energy: -12.723 flat angles C4'-P-C4' energy: -15.189 flat angles P-C4'-P energy: -12.271 tors. eta vs tors. theta energy: -13.799 Dist. restrs. and SS energy: 0.380 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 302 Temperature: 1.350000 Total energy: -150.742928 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -150.742928 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -150.937797 (E_RNA) where: Base-Base interactions energy: -91.622 where: short stacking energy: -42.300 Base-Backbone interact. energy: -0.113 local terms energy: -59.202692 where: bonds (distance) C4'-P energy: -15.335 bonds (distance) P-C4' energy: -17.393 flat angles C4'-P-C4' energy: -15.004 flat angles P-C4'-P energy: -5.913 tors. eta vs tors. theta energy: -5.558 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: 1, replica: 7 ===================================== Write number: 303 Temperature: 0.900000 Total energy: -241.750365 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -241.750365 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -241.970766 (E_RNA) where: Base-Base interactions energy: -161.726 where: short stacking energy: -66.195 Base-Backbone interact. energy: -1.635 local terms energy: -78.609472 where: bonds (distance) C4'-P energy: -14.993 bonds (distance) P-C4' energy: -14.821 flat angles C4'-P-C4' energy: -17.253 flat angles P-C4'-P energy: -11.360 tors. eta vs tors. theta energy: -20.182 Dist. restrs. and SS energy: 0.220 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 303 Temperature: 0.950000 Total energy: -222.803761 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -222.803761 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -223.096785 (E_RNA) where: Base-Base interactions energy: -139.439 where: short stacking energy: -67.878 Base-Backbone interact. energy: -0.053 local terms energy: -83.605007 where: bonds (distance) C4'-P energy: -16.585 bonds (distance) P-C4' energy: -15.448 flat angles C4'-P-C4' energy: -17.213 flat angles P-C4'-P energy: -13.754 tors. eta vs tors. theta energy: -20.605 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: 3, replica: 2 ===================================== Write number: 303 Temperature: 1.000000 Total energy: -217.833079 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -217.833079 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -217.981106 (E_RNA) where: Base-Base interactions energy: -133.574 where: short stacking energy: -68.498 Base-Backbone interact. energy: -0.374 local terms energy: -84.033165 where: bonds (distance) C4'-P energy: -16.175 bonds (distance) P-C4' energy: -18.594 flat angles C4'-P-C4' energy: -18.213 flat angles P-C4'-P energy: -11.781 tors. eta vs tors. theta energy: -19.270 Dist. restrs. and SS energy: 0.148 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 303 Temperature: 1.050000 Total energy: -235.683945 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -235.683945 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -235.806406 (E_RNA) where: Base-Base interactions energy: -154.696 where: short stacking energy: -71.861 Base-Backbone interact. energy: -0.029 local terms energy: -81.081425 where: bonds (distance) C4'-P energy: -14.714 bonds (distance) P-C4' energy: -15.665 flat angles C4'-P-C4' energy: -15.821 flat angles P-C4'-P energy: -12.591 tors. eta vs tors. theta energy: -22.290 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: 5, replica: 4 ===================================== Write number: 303 Temperature: 1.100000 Total energy: -218.998020 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -218.998020 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -219.814444 (E_RNA) where: Base-Base interactions energy: -148.549 where: short stacking energy: -63.383 Base-Backbone interact. energy: 0.208 local terms energy: -71.473586 where: bonds (distance) C4'-P energy: -13.091 bonds (distance) P-C4' energy: -17.095 flat angles C4'-P-C4' energy: -15.369 flat angles P-C4'-P energy: -10.117 tors. eta vs tors. theta energy: -15.801 Dist. restrs. and SS energy: 0.816 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 303 Temperature: 1.150000 Total energy: -211.642502 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -211.642502 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -211.655373 (E_RNA) where: Base-Base interactions energy: -135.026 where: short stacking energy: -66.181 Base-Backbone interact. energy: -0.004 local terms energy: -76.625046 where: bonds (distance) C4'-P energy: -16.024 bonds (distance) P-C4' energy: -14.777 flat angles C4'-P-C4' energy: -13.513 flat angles P-C4'-P energy: -12.257 tors. eta vs tors. theta energy: -20.055 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: 10 ===================================== Write number: 303 Temperature: 1.200000 Total energy: -185.858047 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -185.858047 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -186.091090 (E_RNA) where: Base-Base interactions energy: -121.156 where: short stacking energy: -56.347 Base-Backbone interact. energy: -0.083 local terms energy: -64.852065 where: bonds (distance) C4'-P energy: -14.785 bonds (distance) P-C4' energy: -15.432 flat angles C4'-P-C4' energy: -15.763 flat angles P-C4'-P energy: -5.014 tors. eta vs tors. theta energy: -13.858 Dist. restrs. and SS energy: 0.233 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 303 Temperature: 1.250000 Total energy: -175.885867 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -175.885867 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -176.518819 (E_RNA) where: Base-Base interactions energy: -110.692 where: short stacking energy: -55.058 Base-Backbone interact. energy: -0.030 local terms energy: -65.796891 where: bonds (distance) C4'-P energy: -13.900 bonds (distance) P-C4' energy: -12.128 flat angles C4'-P-C4' energy: -14.570 flat angles P-C4'-P energy: -9.993 tors. eta vs tors. theta energy: -15.206 Dist. restrs. and SS energy: 0.633 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 303 Temperature: 1.300000 Total energy: -164.396882 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -164.396882 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -164.438780 (E_RNA) where: Base-Base interactions energy: -99.536 where: short stacking energy: -48.113 Base-Backbone interact. energy: -0.442 local terms energy: -64.460770 where: bonds (distance) C4'-P energy: -14.435 bonds (distance) P-C4' energy: -18.855 flat angles C4'-P-C4' energy: -12.122 flat angles P-C4'-P energy: -9.598 tors. eta vs tors. theta energy: -9.450 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: 10, replica: 6 ===================================== Write number: 303 Temperature: 1.350000 Total energy: -164.368060 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -164.368060 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -164.518679 (E_RNA) where: Base-Base interactions energy: -97.678 where: short stacking energy: -44.564 Base-Backbone interact. energy: -0.067 local terms energy: -66.773457 where: bonds (distance) C4'-P energy: -16.531 bonds (distance) P-C4' energy: -13.693 flat angles C4'-P-C4' energy: -15.206 flat angles P-C4'-P energy: -13.485 tors. eta vs tors. theta energy: -7.858 Dist. restrs. and SS energy: 0.151 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 304 Temperature: 0.900000 Total energy: -233.908466 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -233.908466 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -234.170131 (E_RNA) where: Base-Base interactions energy: -161.691 where: short stacking energy: -61.261 Base-Backbone interact. energy: -0.528 local terms energy: -71.951290 where: bonds (distance) C4'-P energy: -13.493 bonds (distance) P-C4' energy: -13.862 flat angles C4'-P-C4' energy: -17.342 flat angles P-C4'-P energy: -11.085 tors. eta vs tors. theta energy: -16.169 Dist. restrs. and SS energy: 0.262 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 304 Temperature: 0.950000 Total energy: -232.429024 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -232.429024 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -232.912213 (E_RNA) where: Base-Base interactions energy: -153.149 where: short stacking energy: -60.353 Base-Backbone interact. energy: -0.023 local terms energy: -79.739819 where: bonds (distance) C4'-P energy: -13.848 bonds (distance) P-C4' energy: -18.070 flat angles C4'-P-C4' energy: -16.155 flat angles P-C4'-P energy: -11.711 tors. eta vs tors. theta energy: -19.955 Dist. restrs. and SS energy: 0.483 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 304 Temperature: 1.000000 Total energy: -235.355249 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -235.355249 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -235.539918 (E_RNA) where: Base-Base interactions energy: -157.106 where: short stacking energy: -68.406 Base-Backbone interact. energy: 0.970 local terms energy: -79.403639 where: bonds (distance) C4'-P energy: -14.586 bonds (distance) P-C4' energy: -17.473 flat angles C4'-P-C4' energy: -18.488 flat angles P-C4'-P energy: -7.525 tors. eta vs tors. theta energy: -21.332 Dist. restrs. and SS energy: 0.185 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 304 Temperature: 1.050000 Total energy: -195.732602 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -195.732602 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -195.732602 (E_RNA) where: Base-Base interactions energy: -129.229 where: short stacking energy: -62.307 Base-Backbone interact. energy: -0.004 local terms energy: -66.499396 where: bonds (distance) C4'-P energy: -11.811 bonds (distance) P-C4' energy: -13.985 flat angles C4'-P-C4' energy: -14.208 flat angles P-C4'-P energy: -10.396 tors. eta vs tors. theta energy: -16.099 Dist. restrs. and SS energy: -0.000 (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: 304 Temperature: 1.100000 Total energy: -200.816799 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -200.816799 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -200.904862 (E_RNA) where: Base-Base interactions energy: -128.561 where: short stacking energy: -58.077 Base-Backbone interact. energy: 0.275 local terms energy: -72.618790 where: bonds (distance) C4'-P energy: -14.759 bonds (distance) P-C4' energy: -13.946 flat angles C4'-P-C4' energy: -15.219 flat angles P-C4'-P energy: -10.281 tors. eta vs tors. theta energy: -18.414 Dist. restrs. and SS energy: 0.088 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 304 Temperature: 1.150000 Total energy: -197.869621 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -197.869621 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -197.903453 (E_RNA) where: Base-Base interactions energy: -133.505 where: short stacking energy: -66.900 Base-Backbone interact. energy: -0.268 local terms energy: -64.131105 where: bonds (distance) C4'-P energy: -8.403 bonds (distance) P-C4' energy: -15.914 flat angles C4'-P-C4' energy: -14.568 flat angles P-C4'-P energy: -9.191 tors. eta vs tors. theta energy: -16.054 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: 1 ===================================== Write number: 304 Temperature: 1.200000 Total energy: -181.262644 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -181.262644 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -181.262644 (E_RNA) where: Base-Base interactions energy: -109.759 where: short stacking energy: -52.210 Base-Backbone interact. energy: -0.148 local terms energy: -71.356056 where: bonds (distance) C4'-P energy: -12.733 bonds (distance) P-C4' energy: -16.873 flat angles C4'-P-C4' energy: -15.880 flat angles P-C4'-P energy: -11.108 tors. eta vs tors. theta energy: -14.762 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 304 Temperature: 1.250000 Total energy: -159.543172 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -159.543172 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -159.582247 (E_RNA) where: Base-Base interactions energy: -96.412 where: short stacking energy: -49.634 Base-Backbone interact. energy: -0.088 local terms energy: -63.082080 where: bonds (distance) C4'-P energy: -11.439 bonds (distance) P-C4' energy: -13.873 flat angles C4'-P-C4' energy: -17.091 flat angles P-C4'-P energy: -13.200 tors. eta vs tors. theta energy: -7.480 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: 6 ===================================== Write number: 304 Temperature: 1.300000 Total energy: -162.038264 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -162.038264 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -162.198131 (E_RNA) where: Base-Base interactions energy: -99.637 where: short stacking energy: -53.341 Base-Backbone interact. energy: -0.122 local terms energy: -62.438881 where: bonds (distance) C4'-P energy: -12.635 bonds (distance) P-C4' energy: -13.175 flat angles C4'-P-C4' energy: -13.196 flat angles P-C4'-P energy: -10.122 tors. eta vs tors. theta energy: -13.311 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: 8 ===================================== Write number: 304 Temperature: 1.350000 Total energy: -151.583132 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -151.583132 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -151.583132 (E_RNA) where: Base-Base interactions energy: -88.347 where: short stacking energy: -40.543 Base-Backbone interact. energy: -0.844 local terms energy: -62.391721 where: bonds (distance) C4'-P energy: -15.206 bonds (distance) P-C4' energy: -16.010 flat angles C4'-P-C4' energy: -16.952 flat angles P-C4'-P energy: -7.937 tors. eta vs tors. theta energy: -6.286 Dist. restrs. and SS energy: 0.000 (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: 305 Temperature: 0.900000 Total energy: -244.350896 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -244.350896 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -244.647850 (E_RNA) where: Base-Base interactions energy: -169.115 where: short stacking energy: -66.646 Base-Backbone interact. energy: -0.029 local terms energy: -75.503881 where: bonds (distance) C4'-P energy: -14.014 bonds (distance) P-C4' energy: -16.350 flat angles C4'-P-C4' energy: -17.765 flat angles P-C4'-P energy: -9.634 tors. eta vs tors. theta energy: -17.741 Dist. restrs. and SS energy: 0.297 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 305 Temperature: 0.950000 Total energy: -227.341326 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -227.341326 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -227.472245 (E_RNA) where: Base-Base interactions energy: -154.992 where: short stacking energy: -60.288 Base-Backbone interact. energy: -0.112 local terms energy: -72.369055 where: bonds (distance) C4'-P energy: -12.926 bonds (distance) P-C4' energy: -14.483 flat angles C4'-P-C4' energy: -13.544 flat angles P-C4'-P energy: -12.116 tors. eta vs tors. theta energy: -19.300 Dist. restrs. and SS energy: 0.131 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 305 Temperature: 1.000000 Total energy: -222.308648 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -222.308648 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -222.532315 (E_RNA) where: Base-Base interactions energy: -145.705 where: short stacking energy: -61.486 Base-Backbone interact. energy: -0.351 local terms energy: -76.476265 where: bonds (distance) C4'-P energy: -16.361 bonds (distance) P-C4' energy: -16.156 flat angles C4'-P-C4' energy: -13.105 flat angles P-C4'-P energy: -12.789 tors. eta vs tors. theta energy: -18.066 Dist. restrs. and SS energy: 0.224 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 305 Temperature: 1.050000 Total energy: -216.121780 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -216.121780 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -216.129168 (E_RNA) where: Base-Base interactions energy: -136.535 where: short stacking energy: -65.029 Base-Backbone interact. energy: -0.002 local terms energy: -79.592815 where: bonds (distance) C4'-P energy: -17.203 bonds (distance) P-C4' energy: -15.250 flat angles C4'-P-C4' energy: -13.906 flat angles P-C4'-P energy: -12.097 tors. eta vs tors. theta energy: -21.137 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: 5, replica: 9 ===================================== Write number: 305 Temperature: 1.100000 Total energy: -190.158274 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -190.158274 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -190.237861 (E_RNA) where: Base-Base interactions energy: -130.199 where: short stacking energy: -50.529 Base-Backbone interact. energy: -0.747 local terms energy: -59.291920 where: bonds (distance) C4'-P energy: -9.869 bonds (distance) P-C4' energy: -12.730 flat angles C4'-P-C4' energy: -12.960 flat angles P-C4'-P energy: -12.015 tors. eta vs tors. theta energy: -11.717 Dist. restrs. and SS energy: 0.080 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 305 Temperature: 1.150000 Total energy: -192.132579 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -192.132579 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -192.156843 (E_RNA) where: Base-Base interactions energy: -124.247 where: short stacking energy: -59.945 Base-Backbone interact. energy: -0.130 local terms energy: -67.779677 where: bonds (distance) C4'-P energy: -16.010 bonds (distance) P-C4' energy: -16.594 flat angles C4'-P-C4' energy: -15.628 flat angles P-C4'-P energy: -7.326 tors. eta vs tors. theta energy: -12.223 Dist. restrs. and SS energy: 0.024 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 305 Temperature: 1.200000 Total energy: -187.684904 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -187.684904 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -187.738326 (E_RNA) where: Base-Base interactions energy: -116.232 where: short stacking energy: -57.172 Base-Backbone interact. energy: -1.032 local terms energy: -70.474394 where: bonds (distance) C4'-P energy: -14.437 bonds (distance) P-C4' energy: -16.414 flat angles C4'-P-C4' energy: -13.536 flat angles P-C4'-P energy: -9.890 tors. eta vs tors. theta energy: -16.198 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: 8, replica: 6 ===================================== Write number: 305 Temperature: 1.250000 Total energy: -172.883871 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -172.883871 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -172.883871 (E_RNA) where: Base-Base interactions energy: -118.350 where: short stacking energy: -56.799 Base-Backbone interact. energy: 0.040 local terms energy: -54.573420 where: bonds (distance) C4'-P energy: -13.477 bonds (distance) P-C4' energy: -12.588 flat angles C4'-P-C4' energy: -11.848 flat angles P-C4'-P energy: -5.860 tors. eta vs tors. theta energy: -10.802 Dist. restrs. and SS energy: 0.000 (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: 305 Temperature: 1.300000 Total energy: -160.772446 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -160.772446 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -160.788641 (E_RNA) where: Base-Base interactions energy: -106.194 where: short stacking energy: -41.626 Base-Backbone interact. energy: -1.130 local terms energy: -53.464889 where: bonds (distance) C4'-P energy: -11.343 bonds (distance) P-C4' energy: -17.603 flat angles C4'-P-C4' energy: -9.954 flat angles P-C4'-P energy: -8.075 tors. eta vs tors. theta energy: -6.489 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: 8 ===================================== Write number: 305 Temperature: 1.350000 Total energy: -144.608106 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -144.608106 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -144.671661 (E_RNA) where: Base-Base interactions energy: -88.193 where: short stacking energy: -39.322 Base-Backbone interact. energy: -0.361 local terms energy: -56.117408 where: bonds (distance) C4'-P energy: -16.337 bonds (distance) P-C4' energy: -13.776 flat angles C4'-P-C4' energy: -13.261 flat angles P-C4'-P energy: -8.534 tors. eta vs tors. theta energy: -4.210 Dist. restrs. and SS energy: 0.064 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 306 Temperature: 0.900000 Total energy: -240.232202 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -240.232202 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -240.381626 (E_RNA) where: Base-Base interactions energy: -153.513 where: short stacking energy: -67.305 Base-Backbone interact. energy: -1.445 local terms energy: -85.424093 where: bonds (distance) C4'-P energy: -17.533 bonds (distance) P-C4' energy: -15.312 flat angles C4'-P-C4' energy: -18.764 flat angles P-C4'-P energy: -14.497 tors. eta vs tors. theta energy: -19.317 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: 5 ===================================== Write number: 306 Temperature: 0.950000 Total energy: -215.778969 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -215.778969 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -215.792458 (E_RNA) where: Base-Base interactions energy: -146.727 where: short stacking energy: -79.771 Base-Backbone interact. energy: -1.205 local terms energy: -67.860885 where: bonds (distance) C4'-P energy: -7.477 bonds (distance) P-C4' energy: -14.214 flat angles C4'-P-C4' energy: -18.692 flat angles P-C4'-P energy: -7.768 tors. eta vs tors. theta energy: -19.709 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: 3, replica: 2 ===================================== Write number: 306 Temperature: 1.000000 Total energy: -224.309470 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -224.309470 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -224.532550 (E_RNA) where: Base-Base interactions energy: -156.935 where: short stacking energy: -67.191 Base-Backbone interact. energy: -0.020 local terms energy: -67.577207 where: bonds (distance) C4'-P energy: -13.418 bonds (distance) P-C4' energy: -14.064 flat angles C4'-P-C4' energy: -14.720 flat angles P-C4'-P energy: -10.181 tors. eta vs tors. theta energy: -15.193 Dist. restrs. and SS energy: 0.223 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 306 Temperature: 1.050000 Total energy: -215.003505 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -215.003505 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -215.065630 (E_RNA) where: Base-Base interactions energy: -135.469 where: short stacking energy: -63.769 Base-Backbone interact. energy: -0.012 local terms energy: -79.583876 where: bonds (distance) C4'-P energy: -13.663 bonds (distance) P-C4' energy: -15.420 flat angles C4'-P-C4' energy: -18.252 flat angles P-C4'-P energy: -12.364 tors. eta vs tors. theta energy: -19.884 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: 9 ===================================== Write number: 306 Temperature: 1.100000 Total energy: -203.115510 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -203.115510 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -203.189434 (E_RNA) where: Base-Base interactions energy: -138.646 where: short stacking energy: -65.654 Base-Backbone interact. energy: -0.584 local terms energy: -63.959345 where: bonds (distance) C4'-P energy: -8.190 bonds (distance) P-C4' energy: -13.477 flat angles C4'-P-C4' energy: -14.195 flat angles P-C4'-P energy: -11.247 tors. eta vs tors. theta energy: -16.851 Dist. restrs. and SS energy: 0.074 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 306 Temperature: 1.150000 Total energy: -185.931722 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -185.931722 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -186.070875 (E_RNA) where: Base-Base interactions energy: -116.107 where: short stacking energy: -57.366 Base-Backbone interact. energy: -1.481 local terms energy: -68.483038 where: bonds (distance) C4'-P energy: -12.768 bonds (distance) P-C4' energy: -16.231 flat angles C4'-P-C4' energy: -15.461 flat angles P-C4'-P energy: -10.503 tors. eta vs tors. theta energy: -13.521 Dist. restrs. and SS energy: 0.139 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 306 Temperature: 1.200000 Total energy: -185.778359 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -185.778359 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -186.100717 (E_RNA) where: Base-Base interactions energy: -121.002 where: short stacking energy: -55.939 Base-Backbone interact. energy: -0.033 local terms energy: -65.066056 where: bonds (distance) C4'-P energy: -16.120 bonds (distance) P-C4' energy: -13.595 flat angles C4'-P-C4' energy: -13.875 flat angles P-C4'-P energy: -7.786 tors. eta vs tors. theta energy: -13.690 Dist. restrs. and SS energy: 0.322 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 306 Temperature: 1.250000 Total energy: -167.977102 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -167.977102 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -167.984542 (E_RNA) where: Base-Base interactions energy: -123.668 where: short stacking energy: -55.739 Base-Backbone interact. energy: -0.136 local terms energy: -44.180685 where: bonds (distance) C4'-P energy: -10.504 bonds (distance) P-C4' energy: -10.330 flat angles C4'-P-C4' energy: -12.461 flat angles P-C4'-P energy: -1.628 tors. eta vs tors. theta energy: -9.257 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: 8 ===================================== Write number: 306 Temperature: 1.300000 Total energy: -180.782974 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -180.782974 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -180.828765 (E_RNA) where: Base-Base interactions energy: -109.282 where: short stacking energy: -58.515 Base-Backbone interact. energy: -0.818 local terms energy: -70.728664 where: bonds (distance) C4'-P energy: -13.463 bonds (distance) P-C4' energy: -14.870 flat angles C4'-P-C4' energy: -12.747 flat angles P-C4'-P energy: -10.647 tors. eta vs tors. theta energy: -19.001 Dist. restrs. and SS energy: 0.046 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 306 Temperature: 1.350000 Total energy: -168.694325 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -168.694325 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -168.706300 (E_RNA) where: Base-Base interactions energy: -104.689 where: short stacking energy: -49.157 Base-Backbone interact. energy: -2.078 local terms energy: -61.939025 where: bonds (distance) C4'-P energy: -9.977 bonds (distance) P-C4' energy: -11.192 flat angles C4'-P-C4' energy: -15.484 flat angles P-C4'-P energy: -10.173 tors. eta vs tors. theta energy: -15.112 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: 7 ===================================== Write number: 307 Temperature: 0.900000 Total energy: -243.707289 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -243.707289 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -243.912140 (E_RNA) where: Base-Base interactions energy: -166.249 where: short stacking energy: -76.105 Base-Backbone interact. energy: -0.251 local terms energy: -77.411560 where: bonds (distance) C4'-P energy: -15.504 bonds (distance) P-C4' energy: -15.188 flat angles C4'-P-C4' energy: -17.882 flat angles P-C4'-P energy: -11.127 tors. eta vs tors. theta energy: -17.711 Dist. restrs. and SS energy: 0.205 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 307 Temperature: 0.950000 Total energy: -239.362719 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -239.362719 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -239.558561 (E_RNA) where: Base-Base interactions energy: -159.467 where: short stacking energy: -72.056 Base-Backbone interact. energy: -0.032 local terms energy: -80.059064 where: bonds (distance) C4'-P energy: -12.768 bonds (distance) P-C4' energy: -16.273 flat angles C4'-P-C4' energy: -19.059 flat angles P-C4'-P energy: -9.630 tors. eta vs tors. theta energy: -22.329 Dist. restrs. and SS energy: 0.196 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 307 Temperature: 1.000000 Total energy: -226.349785 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -226.349785 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -226.354253 (E_RNA) where: Base-Base interactions energy: -141.905 where: short stacking energy: -73.731 Base-Backbone interact. energy: -0.026 local terms energy: -84.423514 where: bonds (distance) C4'-P energy: -16.921 bonds (distance) P-C4' energy: -18.612 flat angles C4'-P-C4' energy: -17.684 flat angles P-C4'-P energy: -9.738 tors. eta vs tors. theta energy: -21.468 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: 9 ===================================== Write number: 307 Temperature: 1.050000 Total energy: -224.659642 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -224.659642 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -225.128914 (E_RNA) where: Base-Base interactions energy: -154.777 where: short stacking energy: -67.081 Base-Backbone interact. energy: -0.127 local terms energy: -70.224602 where: bonds (distance) C4'-P energy: -11.385 bonds (distance) P-C4' energy: -11.809 flat angles C4'-P-C4' energy: -15.134 flat angles P-C4'-P energy: -12.487 tors. eta vs tors. theta energy: -19.410 Dist. restrs. and SS energy: 0.469 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 307 Temperature: 1.100000 Total energy: -214.130339 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -214.130339 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -214.580742 (E_RNA) where: Base-Base interactions energy: -137.534 where: short stacking energy: -73.425 Base-Backbone interact. energy: -0.357 local terms energy: -76.689638 where: bonds (distance) C4'-P energy: -10.603 bonds (distance) P-C4' energy: -17.767 flat angles C4'-P-C4' energy: -14.035 flat angles P-C4'-P energy: -13.835 tors. eta vs tors. theta energy: -20.449 Dist. restrs. and SS energy: 0.450 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 307 Temperature: 1.150000 Total energy: -191.361101 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -191.361101 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -191.381451 (E_RNA) where: Base-Base interactions energy: -123.163 where: short stacking energy: -57.418 Base-Backbone interact. energy: -0.180 local terms energy: -68.038910 where: bonds (distance) C4'-P energy: -14.871 bonds (distance) P-C4' energy: -14.323 flat angles C4'-P-C4' energy: -13.913 flat angles P-C4'-P energy: -9.370 tors. eta vs tors. theta energy: -15.562 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: 7, replica: 4 ===================================== Write number: 307 Temperature: 1.200000 Total energy: -166.835581 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -166.835581 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -166.868364 (E_RNA) where: Base-Base interactions energy: -105.352 where: short stacking energy: -46.137 Base-Backbone interact. energy: -0.094 local terms energy: -61.422911 where: bonds (distance) C4'-P energy: -12.092 bonds (distance) P-C4' energy: -12.474 flat angles C4'-P-C4' energy: -15.567 flat angles P-C4'-P energy: -6.850 tors. eta vs tors. theta energy: -14.441 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: 8 ===================================== Write number: 307 Temperature: 1.250000 Total energy: -163.379668 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -163.379668 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -163.543914 (E_RNA) where: Base-Base interactions energy: -112.545 where: short stacking energy: -47.895 Base-Backbone interact. energy: -0.163 local terms energy: -50.836367 where: bonds (distance) C4'-P energy: -9.275 bonds (distance) P-C4' energy: -9.505 flat angles C4'-P-C4' energy: -11.796 flat angles P-C4'-P energy: -8.942 tors. eta vs tors. theta energy: -11.319 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: 9, replica: 1 ===================================== Write number: 307 Temperature: 1.300000 Total energy: -156.492813 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -156.492813 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -156.548883 (E_RNA) where: Base-Base interactions energy: -96.607 where: short stacking energy: -42.273 Base-Backbone interact. energy: -0.181 local terms energy: -59.760207 where: bonds (distance) C4'-P energy: -8.995 bonds (distance) P-C4' energy: -10.934 flat angles C4'-P-C4' energy: -16.328 flat angles P-C4'-P energy: -15.494 tors. eta vs tors. theta energy: -8.008 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: 10 ===================================== Write number: 307 Temperature: 1.350000 Total energy: -155.351489 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -155.351489 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -155.507344 (E_RNA) where: Base-Base interactions energy: -98.303 where: short stacking energy: -50.723 Base-Backbone interact. energy: -0.258 local terms energy: -56.947141 where: bonds (distance) C4'-P energy: -10.661 bonds (distance) P-C4' energy: -15.479 flat angles C4'-P-C4' energy: -11.662 flat angles P-C4'-P energy: -8.704 tors. eta vs tors. theta energy: -10.442 Dist. restrs. and SS energy: 0.156 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 308 Temperature: 0.900000 Total energy: -243.971029 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -243.971029 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -244.298221 (E_RNA) where: Base-Base interactions energy: -159.731 where: short stacking energy: -68.223 Base-Backbone interact. energy: -0.273 local terms energy: -84.294456 where: bonds (distance) C4'-P energy: -16.862 bonds (distance) P-C4' energy: -17.262 flat angles C4'-P-C4' energy: -17.618 flat angles P-C4'-P energy: -11.725 tors. eta vs tors. theta energy: -20.828 Dist. restrs. and SS energy: 0.327 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 308 Temperature: 0.950000 Total energy: -241.580676 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -241.580676 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -241.842809 (E_RNA) where: Base-Base interactions energy: -158.414 where: short stacking energy: -72.094 Base-Backbone interact. energy: -2.411 local terms energy: -81.017822 where: bonds (distance) C4'-P energy: -18.038 bonds (distance) P-C4' energy: -15.872 flat angles C4'-P-C4' energy: -17.449 flat angles P-C4'-P energy: -8.470 tors. eta vs tors. theta energy: -21.188 Dist. restrs. and SS energy: 0.262 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 308 Temperature: 1.000000 Total energy: -229.133940 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -229.133940 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -229.282373 (E_RNA) where: Base-Base interactions energy: -157.726 where: short stacking energy: -64.223 Base-Backbone interact. energy: -1.288 local terms energy: -70.268278 where: bonds (distance) C4'-P energy: -16.864 bonds (distance) P-C4' energy: -14.522 flat angles C4'-P-C4' energy: -12.398 flat angles P-C4'-P energy: -9.954 tors. eta vs tors. theta energy: -16.531 Dist. restrs. and SS energy: 0.148 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 308 Temperature: 1.050000 Total energy: -224.700481 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -224.700481 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -224.750652 (E_RNA) where: Base-Base interactions energy: -147.345 where: short stacking energy: -56.516 Base-Backbone interact. energy: -0.191 local terms energy: -77.214627 where: bonds (distance) C4'-P energy: -14.321 bonds (distance) P-C4' energy: -16.992 flat angles C4'-P-C4' energy: -18.088 flat angles P-C4'-P energy: -9.035 tors. eta vs tors. theta energy: -18.779 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: 6 ===================================== Write number: 308 Temperature: 1.100000 Total energy: -231.496025 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -231.496025 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -231.632991 (E_RNA) where: Base-Base interactions energy: -162.930 where: short stacking energy: -66.438 Base-Backbone interact. energy: -0.044 local terms energy: -68.658549 where: bonds (distance) C4'-P energy: -15.054 bonds (distance) P-C4' energy: -13.118 flat angles C4'-P-C4' energy: -14.860 flat angles P-C4'-P energy: -5.675 tors. eta vs tors. theta energy: -19.951 Dist. restrs. and SS energy: 0.137 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 308 Temperature: 1.150000 Total energy: -199.191567 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -199.191567 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -199.265313 (E_RNA) where: Base-Base interactions energy: -123.479 where: short stacking energy: -61.670 Base-Backbone interact. energy: -0.021 local terms energy: -75.765224 where: bonds (distance) C4'-P energy: -14.171 bonds (distance) P-C4' energy: -16.241 flat angles C4'-P-C4' energy: -15.580 flat angles P-C4'-P energy: -12.145 tors. eta vs tors. theta energy: -17.628 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: 7, replica: 8 ===================================== Write number: 308 Temperature: 1.200000 Total energy: -171.544031 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -171.544031 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -171.605701 (E_RNA) where: Base-Base interactions energy: -108.424 where: short stacking energy: -51.094 Base-Backbone interact. energy: -1.094 local terms energy: -62.087161 where: bonds (distance) C4'-P energy: -11.201 bonds (distance) P-C4' energy: -15.775 flat angles C4'-P-C4' energy: -14.877 flat angles P-C4'-P energy: -9.761 tors. eta vs tors. theta energy: -10.473 Dist. restrs. and SS energy: 0.062 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 308 Temperature: 1.250000 Total energy: -181.408658 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -181.408658 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -181.553369 (E_RNA) where: Base-Base interactions energy: -116.990 where: short stacking energy: -51.760 Base-Backbone interact. energy: -0.230 local terms energy: -64.332620 where: bonds (distance) C4'-P energy: -11.630 bonds (distance) P-C4' energy: -12.456 flat angles C4'-P-C4' energy: -16.324 flat angles P-C4'-P energy: -11.834 tors. eta vs tors. theta energy: -12.089 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: 9, replica: 10 ===================================== Write number: 308 Temperature: 1.300000 Total energy: -151.235588 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -151.235588 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -151.256558 (E_RNA) where: Base-Base interactions energy: -101.121 where: short stacking energy: -48.533 Base-Backbone interact. energy: -0.946 local terms energy: -49.190017 where: bonds (distance) C4'-P energy: -11.943 bonds (distance) P-C4' energy: -2.835 flat angles C4'-P-C4' energy: -14.091 flat angles P-C4'-P energy: -10.448 tors. eta vs tors. theta energy: -9.874 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: 10, replica: 1 ===================================== Write number: 308 Temperature: 1.350000 Total energy: -159.252785 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -159.252785 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -160.022721 (E_RNA) where: Base-Base interactions energy: -102.451 where: short stacking energy: -42.602 Base-Backbone interact. energy: -0.880 local terms energy: -56.691755 where: bonds (distance) C4'-P energy: -10.619 bonds (distance) P-C4' energy: -18.798 flat angles C4'-P-C4' energy: -14.457 flat angles P-C4'-P energy: -5.653 tors. eta vs tors. theta energy: -7.165 Dist. restrs. and SS energy: 0.770 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 309 Temperature: 0.900000 Total energy: -241.271366 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -241.271366 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -241.404091 (E_RNA) where: Base-Base interactions energy: -161.075 where: short stacking energy: -67.227 Base-Backbone interact. energy: -0.097 local terms energy: -80.232776 where: bonds (distance) C4'-P energy: -15.157 bonds (distance) P-C4' energy: -18.228 flat angles C4'-P-C4' energy: -15.677 flat angles P-C4'-P energy: -11.450 tors. eta vs tors. theta energy: -19.721 Dist. restrs. and SS energy: 0.133 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 309 Temperature: 0.950000 Total energy: -244.541091 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -244.541091 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -244.923010 (E_RNA) where: Base-Base interactions energy: -162.834 where: short stacking energy: -71.973 Base-Backbone interact. energy: -0.394 local terms energy: -81.695300 where: bonds (distance) C4'-P energy: -14.331 bonds (distance) P-C4' energy: -17.442 flat angles C4'-P-C4' energy: -19.435 flat angles P-C4'-P energy: -9.370 tors. eta vs tors. theta energy: -21.118 Dist. restrs. and SS energy: 0.382 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 309 Temperature: 1.000000 Total energy: -235.444582 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -235.444582 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -235.819921 (E_RNA) where: Base-Base interactions energy: -154.613 where: short stacking energy: -71.686 Base-Backbone interact. energy: 0.770 local terms energy: -81.977056 where: bonds (distance) C4'-P energy: -18.502 bonds (distance) P-C4' energy: -13.523 flat angles C4'-P-C4' energy: -17.151 flat angles P-C4'-P energy: -11.171 tors. eta vs tors. theta energy: -21.629 Dist. restrs. and SS energy: 0.375 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 309 Temperature: 1.050000 Total energy: -228.219810 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -228.219810 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -228.286983 (E_RNA) where: Base-Base interactions energy: -153.797 where: short stacking energy: -61.408 Base-Backbone interact. energy: -0.661 local terms energy: -73.828999 where: bonds (distance) C4'-P energy: -14.588 bonds (distance) P-C4' energy: -16.114 flat angles C4'-P-C4' energy: -13.464 flat angles P-C4'-P energy: -11.268 tors. eta vs tors. theta energy: -18.394 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: 5, replica: 5 ===================================== Write number: 309 Temperature: 1.100000 Total energy: -227.363082 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -227.363082 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -227.737552 (E_RNA) where: Base-Base interactions energy: -155.068 where: short stacking energy: -68.512 Base-Backbone interact. energy: -0.836 local terms energy: -71.832723 where: bonds (distance) C4'-P energy: -14.673 bonds (distance) P-C4' energy: -12.929 flat angles C4'-P-C4' energy: -16.972 flat angles P-C4'-P energy: -7.722 tors. eta vs tors. theta energy: -19.537 Dist. restrs. and SS energy: 0.374 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 309 Temperature: 1.150000 Total energy: -184.435909 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -184.435909 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -184.435909 (E_RNA) where: Base-Base interactions energy: -117.157 where: short stacking energy: -55.119 Base-Backbone interact. energy: -0.194 local terms energy: -67.084993 where: bonds (distance) C4'-P energy: -14.665 bonds (distance) P-C4' energy: -16.372 flat angles C4'-P-C4' energy: -12.246 flat angles P-C4'-P energy: -10.567 tors. eta vs tors. theta energy: -13.235 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 309 Temperature: 1.200000 Total energy: -197.031188 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -197.031188 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -197.031188 (E_RNA) where: Base-Base interactions energy: -121.303 where: short stacking energy: -65.568 Base-Backbone interact. energy: -0.689 local terms energy: -75.039212 where: bonds (distance) C4'-P energy: -8.994 bonds (distance) P-C4' energy: -16.107 flat angles C4'-P-C4' energy: -16.701 flat angles P-C4'-P energy: -11.172 tors. eta vs tors. theta energy: -22.066 Dist. restrs. and SS energy: 0.000 (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: 309 Temperature: 1.250000 Total energy: -196.872937 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -196.872937 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -196.927370 (E_RNA) where: Base-Base interactions energy: -132.884 where: short stacking energy: -59.285 Base-Backbone interact. energy: -0.765 local terms energy: -63.279159 where: bonds (distance) C4'-P energy: -10.654 bonds (distance) P-C4' energy: -14.784 flat angles C4'-P-C4' energy: -14.880 flat angles P-C4'-P energy: -9.530 tors. eta vs tors. theta energy: -13.431 Dist. restrs. and SS energy: 0.054 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 309 Temperature: 1.300000 Total energy: -155.804070 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -155.804070 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -155.958165 (E_RNA) where: Base-Base interactions energy: -105.399 where: short stacking energy: -57.273 Base-Backbone interact. energy: -0.152 local terms energy: -50.407071 where: bonds (distance) C4'-P energy: -8.008 bonds (distance) P-C4' energy: -10.502 flat angles C4'-P-C4' energy: -12.395 flat angles P-C4'-P energy: -5.867 tors. eta vs tors. theta energy: -13.636 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: 10, replica: 1 ===================================== Write number: 309 Temperature: 1.350000 Total energy: -153.102330 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -153.102330 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -153.176661 (E_RNA) where: Base-Base interactions energy: -93.708 where: short stacking energy: -43.195 Base-Backbone interact. energy: -0.884 local terms energy: -58.583714 where: bonds (distance) C4'-P energy: -11.224 bonds (distance) P-C4' energy: -11.107 flat angles C4'-P-C4' energy: -15.971 flat angles P-C4'-P energy: -13.413 tors. eta vs tors. theta energy: -6.869 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: 1, replica: 9 ===================================== Write number: 310 Temperature: 0.900000 Total energy: -228.877482 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -228.877482 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -229.268704 (E_RNA) where: Base-Base interactions energy: -151.002 where: short stacking energy: -71.233 Base-Backbone interact. energy: -0.001 local terms energy: -78.265294 where: bonds (distance) C4'-P energy: -11.171 bonds (distance) P-C4' energy: -16.665 flat angles C4'-P-C4' energy: -14.789 flat angles P-C4'-P energy: -11.948 tors. eta vs tors. theta energy: -23.692 Dist. restrs. and SS energy: 0.391 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 310 Temperature: 0.950000 Total energy: -235.140339 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -235.140339 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -235.157489 (E_RNA) where: Base-Base interactions energy: -162.052 where: short stacking energy: -71.674 Base-Backbone interact. energy: -0.382 local terms energy: -72.723662 where: bonds (distance) C4'-P energy: -12.871 bonds (distance) P-C4' energy: -15.230 flat angles C4'-P-C4' energy: -18.987 flat angles P-C4'-P energy: -6.512 tors. eta vs tors. theta energy: -19.124 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: 3, replica: 7 ===================================== Write number: 310 Temperature: 1.000000 Total energy: -246.622730 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -246.622730 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -247.322283 (E_RNA) where: Base-Base interactions energy: -165.499 where: short stacking energy: -66.784 Base-Backbone interact. energy: -0.707 local terms energy: -81.116038 where: bonds (distance) C4'-P energy: -13.360 bonds (distance) P-C4' energy: -15.405 flat angles C4'-P-C4' energy: -18.978 flat angles P-C4'-P energy: -12.328 tors. eta vs tors. theta energy: -21.046 Dist. restrs. and SS energy: 0.700 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 310 Temperature: 1.050000 Total energy: -201.647905 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -201.647905 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -201.777238 (E_RNA) where: Base-Base interactions energy: -131.014 where: short stacking energy: -63.099 Base-Backbone interact. energy: -0.742 local terms energy: -70.021068 where: bonds (distance) C4'-P energy: -12.793 bonds (distance) P-C4' energy: -14.827 flat angles C4'-P-C4' energy: -14.260 flat angles P-C4'-P energy: -12.426 tors. eta vs tors. theta energy: -15.714 Dist. restrs. and SS energy: 0.129 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 310 Temperature: 1.100000 Total energy: -203.439462 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -203.439462 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -203.556859 (E_RNA) where: Base-Base interactions energy: -133.756 where: short stacking energy: -66.304 Base-Backbone interact. energy: 0.359 local terms energy: -70.159776 where: bonds (distance) C4'-P energy: -9.302 bonds (distance) P-C4' energy: -14.351 flat angles C4'-P-C4' energy: -17.434 flat angles P-C4'-P energy: -12.950 tors. eta vs tors. theta energy: -16.122 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: 6, replica: 8 ===================================== Write number: 310 Temperature: 1.150000 Total energy: -208.478612 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -208.478612 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -208.634170 (E_RNA) where: Base-Base interactions energy: -144.661 where: short stacking energy: -71.227 Base-Backbone interact. energy: 0.203 local terms energy: -64.176198 where: bonds (distance) C4'-P energy: -11.965 bonds (distance) P-C4' energy: -12.445 flat angles C4'-P-C4' energy: -15.182 flat angles P-C4'-P energy: -8.315 tors. eta vs tors. theta energy: -16.269 Dist. restrs. and SS energy: 0.156 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 310 Temperature: 1.200000 Total energy: -221.582902 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -221.582902 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -222.033112 (E_RNA) where: Base-Base interactions energy: -150.559 where: short stacking energy: -65.781 Base-Backbone interact. energy: 0.972 local terms energy: -72.445837 where: bonds (distance) C4'-P energy: -14.495 bonds (distance) P-C4' energy: -14.390 flat angles C4'-P-C4' energy: -16.536 flat angles P-C4'-P energy: -8.196 tors. eta vs tors. theta energy: -18.828 Dist. restrs. and SS energy: 0.450 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 310 Temperature: 1.250000 Total energy: -174.783830 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -174.783830 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -174.783830 (E_RNA) where: Base-Base interactions energy: -116.077 where: short stacking energy: -56.637 Base-Backbone interact. energy: -0.276 local terms energy: -58.431329 where: bonds (distance) C4'-P energy: -13.990 bonds (distance) P-C4' energy: -8.591 flat angles C4'-P-C4' energy: -9.874 flat angles P-C4'-P energy: -10.028 tors. eta vs tors. theta energy: -15.948 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: 9, replica: 1 ===================================== Write number: 310 Temperature: 1.300000 Total energy: -160.449452 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -160.449452 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -160.585370 (E_RNA) where: Base-Base interactions energy: -100.137 where: short stacking energy: -45.374 Base-Backbone interact. energy: -0.209 local terms energy: -60.239022 where: bonds (distance) C4'-P energy: -13.399 bonds (distance) P-C4' energy: -14.297 flat angles C4'-P-C4' energy: -12.418 flat angles P-C4'-P energy: -9.229 tors. eta vs tors. theta energy: -10.897 Dist. restrs. and SS energy: 0.136 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 310 Temperature: 1.350000 Total energy: -155.546457 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -155.546457 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -155.614211 (E_RNA) where: Base-Base interactions energy: -97.951 where: short stacking energy: -52.990 Base-Backbone interact. energy: -0.071 local terms energy: -57.591813 where: bonds (distance) C4'-P energy: -12.822 bonds (distance) P-C4' energy: -12.052 flat angles C4'-P-C4' energy: -12.200 flat angles P-C4'-P energy: -6.617 tors. eta vs tors. theta energy: -13.900 Dist. restrs. and SS energy: 0.068 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 311 Temperature: 0.900000 Total energy: -239.949649 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -239.949649 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -240.266862 (E_RNA) where: Base-Base interactions energy: -160.712 where: short stacking energy: -69.692 Base-Backbone interact. energy: -0.183 local terms energy: -79.372223 where: bonds (distance) C4'-P energy: -14.119 bonds (distance) P-C4' energy: -15.489 flat angles C4'-P-C4' energy: -17.548 flat angles P-C4'-P energy: -12.704 tors. eta vs tors. theta energy: -19.512 Dist. restrs. and SS energy: 0.317 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 311 Temperature: 0.950000 Total energy: -233.355161 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -233.355161 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -233.996279 (E_RNA) where: Base-Base interactions energy: -153.392 where: short stacking energy: -69.170 Base-Backbone interact. energy: -0.538 local terms energy: -80.066191 where: bonds (distance) C4'-P energy: -15.434 bonds (distance) P-C4' energy: -14.973 flat angles C4'-P-C4' energy: -17.754 flat angles P-C4'-P energy: -11.229 tors. eta vs tors. theta energy: -20.677 Dist. restrs. and SS energy: 0.641 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 311 Temperature: 1.000000 Total energy: -214.989048 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -214.989048 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -215.073250 (E_RNA) where: Base-Base interactions energy: -138.001 where: short stacking energy: -66.056 Base-Backbone interact. energy: -0.326 local terms energy: -76.746187 where: bonds (distance) C4'-P energy: -18.014 bonds (distance) P-C4' energy: -17.398 flat angles C4'-P-C4' energy: -13.709 flat angles P-C4'-P energy: -10.259 tors. eta vs tors. theta energy: -17.366 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: 4, replica: 6 ===================================== Write number: 311 Temperature: 1.050000 Total energy: -199.155484 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -199.155484 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -199.311269 (E_RNA) where: Base-Base interactions energy: -130.505 where: short stacking energy: -58.014 Base-Backbone interact. energy: -0.780 local terms energy: -68.026062 where: bonds (distance) C4'-P energy: -17.541 bonds (distance) P-C4' energy: -10.141 flat angles C4'-P-C4' energy: -16.734 flat angles P-C4'-P energy: -7.846 tors. eta vs tors. theta energy: -15.764 Dist. restrs. and SS energy: 0.156 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 311 Temperature: 1.100000 Total energy: -195.368421 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -195.368421 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -195.418155 (E_RNA) where: Base-Base interactions energy: -118.662 where: short stacking energy: -53.469 Base-Backbone interact. energy: -0.871 local terms energy: -75.884419 where: bonds (distance) C4'-P energy: -15.569 bonds (distance) P-C4' energy: -18.048 flat angles C4'-P-C4' energy: -13.879 flat angles P-C4'-P energy: -13.453 tors. eta vs tors. theta energy: -14.936 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: 4 ===================================== Write number: 311 Temperature: 1.150000 Total energy: -198.499547 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -198.499547 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -198.548093 (E_RNA) where: Base-Base interactions energy: -129.865 where: short stacking energy: -56.467 Base-Backbone interact. energy: -0.135 local terms energy: -68.547628 where: bonds (distance) C4'-P energy: -10.007 bonds (distance) P-C4' energy: -17.322 flat angles C4'-P-C4' energy: -11.044 flat angles P-C4'-P energy: -14.002 tors. eta vs tors. theta energy: -16.173 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: 7, replica: 8 ===================================== Write number: 311 Temperature: 1.200000 Total energy: -210.408150 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -210.408150 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -210.694602 (E_RNA) where: Base-Base interactions energy: -139.999 where: short stacking energy: -56.133 Base-Backbone interact. energy: -0.095 local terms energy: -70.600717 where: bonds (distance) C4'-P energy: -16.270 bonds (distance) P-C4' energy: -11.683 flat angles C4'-P-C4' energy: -14.394 flat angles P-C4'-P energy: -10.625 tors. eta vs tors. theta energy: -17.628 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: 1 ===================================== Write number: 311 Temperature: 1.250000 Total energy: -168.821604 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -168.821604 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -168.934773 (E_RNA) where: Base-Base interactions energy: -114.893 where: short stacking energy: -52.356 Base-Backbone interact. energy: -0.342 local terms energy: -53.699623 where: bonds (distance) C4'-P energy: -12.320 bonds (distance) P-C4' energy: -13.001 flat angles C4'-P-C4' energy: -14.484 flat angles P-C4'-P energy: -5.572 tors. eta vs tors. theta energy: -8.322 Dist. restrs. and SS energy: 0.113 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 311 Temperature: 1.300000 Total energy: -169.758188 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -169.758188 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -169.877430 (E_RNA) where: Base-Base interactions energy: -103.848 where: short stacking energy: -50.532 Base-Backbone interact. energy: -0.358 local terms energy: -65.671679 where: bonds (distance) C4'-P energy: -13.900 bonds (distance) P-C4' energy: -14.126 flat angles C4'-P-C4' energy: -12.228 flat angles P-C4'-P energy: -10.264 tors. eta vs tors. theta energy: -15.155 Dist. restrs. and SS energy: 0.119 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 311 Temperature: 1.350000 Total energy: -145.518825 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -145.518825 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -145.670707 (E_RNA) where: Base-Base interactions energy: -87.359 where: short stacking energy: -44.556 Base-Backbone interact. energy: -0.114 local terms energy: -58.197553 where: bonds (distance) C4'-P energy: -11.924 bonds (distance) P-C4' energy: -14.935 flat angles C4'-P-C4' energy: -14.096 flat angles P-C4'-P energy: -7.059 tors. eta vs tors. theta energy: -10.184 Dist. restrs. and SS energy: 0.152 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 312 Temperature: 0.900000 Total energy: -247.996819 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -247.996819 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -248.356163 (E_RNA) where: Base-Base interactions energy: -165.087 where: short stacking energy: -77.650 Base-Backbone interact. energy: -0.041 local terms energy: -83.228632 where: bonds (distance) C4'-P energy: -16.370 bonds (distance) P-C4' energy: -14.908 flat angles C4'-P-C4' energy: -18.606 flat angles P-C4'-P energy: -11.309 tors. eta vs tors. theta energy: -22.035 Dist. restrs. and SS energy: 0.359 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 312 Temperature: 0.950000 Total energy: -242.830356 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -242.830356 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -243.027838 (E_RNA) where: Base-Base interactions energy: -159.228 where: short stacking energy: -67.167 Base-Backbone interact. energy: -0.021 local terms energy: -83.778010 where: bonds (distance) C4'-P energy: -18.519 bonds (distance) P-C4' energy: -15.842 flat angles C4'-P-C4' energy: -19.065 flat angles P-C4'-P energy: -9.111 tors. eta vs tors. theta energy: -21.242 Dist. restrs. and SS energy: 0.197 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 312 Temperature: 1.000000 Total energy: -225.879564 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -225.879564 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -225.879564 (E_RNA) where: Base-Base interactions energy: -150.374 where: short stacking energy: -79.262 Base-Backbone interact. energy: 0.166 local terms energy: -75.671997 where: bonds (distance) C4'-P energy: -12.498 bonds (distance) P-C4' energy: -14.803 flat angles C4'-P-C4' energy: -16.192 flat angles P-C4'-P energy: -12.606 tors. eta vs tors. theta energy: -19.573 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: 4, replica: 6 ===================================== Write number: 312 Temperature: 1.050000 Total energy: -206.411536 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -206.411536 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -206.481518 (E_RNA) where: Base-Base interactions energy: -138.181 where: short stacking energy: -61.508 Base-Backbone interact. energy: -0.003 local terms energy: -68.297650 where: bonds (distance) C4'-P energy: -10.451 bonds (distance) P-C4' energy: -17.446 flat angles C4'-P-C4' energy: -12.937 flat angles P-C4'-P energy: -11.641 tors. eta vs tors. theta energy: -15.824 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: 4 ===================================== Write number: 312 Temperature: 1.100000 Total energy: -199.473796 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -199.473796 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -199.632994 (E_RNA) where: Base-Base interactions energy: -122.508 where: short stacking energy: -56.465 Base-Backbone interact. energy: -0.503 local terms energy: -76.622053 where: bonds (distance) C4'-P energy: -16.520 bonds (distance) P-C4' energy: -14.973 flat angles C4'-P-C4' energy: -13.740 flat angles P-C4'-P energy: -12.769 tors. eta vs tors. theta energy: -18.621 Dist. restrs. and SS energy: 0.159 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 312 Temperature: 1.150000 Total energy: -160.189946 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -160.189946 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -160.485132 (E_RNA) where: Base-Base interactions energy: -93.903 where: short stacking energy: -46.186 Base-Backbone interact. energy: 0.242 local terms energy: -66.824083 where: bonds (distance) C4'-P energy: -13.260 bonds (distance) P-C4' energy: -16.818 flat angles C4'-P-C4' energy: -11.212 flat angles P-C4'-P energy: -14.220 tors. eta vs tors. theta energy: -11.314 Dist. restrs. and SS energy: 0.295 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 312 Temperature: 1.200000 Total energy: -217.260715 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -217.260715 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -217.491647 (E_RNA) where: Base-Base interactions energy: -137.133 where: short stacking energy: -54.111 Base-Backbone interact. energy: -0.088 local terms energy: -80.270386 where: bonds (distance) C4'-P energy: -15.738 bonds (distance) P-C4' energy: -15.986 flat angles C4'-P-C4' energy: -15.998 flat angles P-C4'-P energy: -14.566 tors. eta vs tors. theta energy: -17.982 Dist. restrs. and SS energy: 0.231 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 312 Temperature: 1.250000 Total energy: -159.264135 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -159.264135 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -159.350470 (E_RNA) where: Base-Base interactions energy: -96.403 where: short stacking energy: -43.771 Base-Backbone interact. energy: -0.036 local terms energy: -62.911944 where: bonds (distance) C4'-P energy: -14.469 bonds (distance) P-C4' energy: -13.493 flat angles C4'-P-C4' energy: -15.102 flat angles P-C4'-P energy: -8.766 tors. eta vs tors. theta energy: -11.082 Dist. restrs. and SS energy: 0.086 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 312 Temperature: 1.300000 Total energy: -152.152042 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -152.152042 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -152.167193 (E_RNA) where: Base-Base interactions energy: -100.640 where: short stacking energy: -48.188 Base-Backbone interact. energy: 0.326 local terms energy: -51.853796 where: bonds (distance) C4'-P energy: -13.198 bonds (distance) P-C4' energy: -12.263 flat angles C4'-P-C4' energy: -8.425 flat angles P-C4'-P energy: -5.771 tors. eta vs tors. theta energy: -12.196 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: 10, replica: 3 ===================================== Write number: 312 Temperature: 1.350000 Total energy: -178.270091 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -178.270091 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -178.335921 (E_RNA) where: Base-Base interactions energy: -109.251 where: short stacking energy: -47.513 Base-Backbone interact. energy: -0.201 local terms energy: -68.883695 where: bonds (distance) C4'-P energy: -15.492 bonds (distance) P-C4' energy: -15.631 flat angles C4'-P-C4' energy: -17.174 flat angles P-C4'-P energy: -7.736 tors. eta vs tors. theta energy: -12.851 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: 1, replica: 7 ===================================== Write number: 313 Temperature: 0.900000 Total energy: -229.133129 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -229.133129 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -229.182652 (E_RNA) where: Base-Base interactions energy: -150.052 where: short stacking energy: -73.913 Base-Backbone interact. energy: -0.835 local terms energy: -78.294939 where: bonds (distance) C4'-P energy: -18.209 bonds (distance) P-C4' energy: -14.787 flat angles C4'-P-C4' energy: -17.794 flat angles P-C4'-P energy: -10.674 tors. eta vs tors. theta energy: -16.831 Dist. restrs. and SS energy: 0.050 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 313 Temperature: 0.950000 Total energy: -216.547664 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -216.547664 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -216.635156 (E_RNA) where: Base-Base interactions energy: -138.998 where: short stacking energy: -62.173 Base-Backbone interact. energy: -0.183 local terms energy: -77.454594 where: bonds (distance) C4'-P energy: -18.672 bonds (distance) P-C4' energy: -12.512 flat angles C4'-P-C4' energy: -17.618 flat angles P-C4'-P energy: -11.120 tors. eta vs tors. theta energy: -17.534 Dist. restrs. and SS energy: 0.087 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 313 Temperature: 1.000000 Total energy: -229.564189 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -229.564189 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -229.744868 (E_RNA) where: Base-Base interactions energy: -155.001 where: short stacking energy: -68.319 Base-Backbone interact. energy: -0.235 local terms energy: -74.508796 where: bonds (distance) C4'-P energy: -10.848 bonds (distance) P-C4' energy: -17.935 flat angles C4'-P-C4' energy: -14.419 flat angles P-C4'-P energy: -9.072 tors. eta vs tors. theta energy: -22.235 Dist. restrs. and SS energy: 0.181 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 313 Temperature: 1.050000 Total energy: -205.762892 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -205.762892 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -206.116697 (E_RNA) where: Base-Base interactions energy: -130.523 where: short stacking energy: -66.929 Base-Backbone interact. energy: -2.614 local terms energy: -72.979508 where: bonds (distance) C4'-P energy: -15.489 bonds (distance) P-C4' energy: -16.146 flat angles C4'-P-C4' energy: -12.407 flat angles P-C4'-P energy: -12.091 tors. eta vs tors. theta energy: -16.847 Dist. restrs. and SS energy: 0.354 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 313 Temperature: 1.100000 Total energy: -208.051127 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -208.051127 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -208.051127 (E_RNA) where: Base-Base interactions energy: -133.513 where: short stacking energy: -66.852 Base-Backbone interact. energy: -0.549 local terms energy: -73.988333 where: bonds (distance) C4'-P energy: -15.808 bonds (distance) P-C4' energy: -15.612 flat angles C4'-P-C4' energy: -17.403 flat angles P-C4'-P energy: -8.006 tors. eta vs tors. theta energy: -17.159 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 313 Temperature: 1.150000 Total energy: -198.541998 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -198.541998 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -198.637940 (E_RNA) where: Base-Base interactions energy: -133.133 where: short stacking energy: -66.439 Base-Backbone interact. energy: -0.169 local terms energy: -65.336094 where: bonds (distance) C4'-P energy: -11.092 bonds (distance) P-C4' energy: -15.346 flat angles C4'-P-C4' energy: -14.414 flat angles P-C4'-P energy: -7.796 tors. eta vs tors. theta energy: -16.689 Dist. restrs. and SS energy: 0.096 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 313 Temperature: 1.200000 Total energy: -159.876747 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -159.876747 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -159.876747 (E_RNA) where: Base-Base interactions energy: -104.749 where: short stacking energy: -51.477 Base-Backbone interact. energy: 0.679 local terms energy: -55.806376 where: bonds (distance) C4'-P energy: -14.086 bonds (distance) P-C4' energy: -12.873 flat angles C4'-P-C4' energy: -11.718 flat angles P-C4'-P energy: -9.348 tors. eta vs tors. theta energy: -7.781 Dist. restrs. and SS energy: 0.000 (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: 313 Temperature: 1.250000 Total energy: -167.726424 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -167.726424 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -167.726424 (E_RNA) where: Base-Base interactions energy: -106.267 where: short stacking energy: -58.489 Base-Backbone interact. energy: -0.184 local terms energy: -61.275514 where: bonds (distance) C4'-P energy: -16.035 bonds (distance) P-C4' energy: -12.069 flat angles C4'-P-C4' energy: -16.847 flat angles P-C4'-P energy: -3.237 tors. eta vs tors. theta energy: -13.086 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: 9, replica: 1 ===================================== Write number: 313 Temperature: 1.300000 Total energy: -158.771828 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -158.771828 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -158.901932 (E_RNA) where: Base-Base interactions energy: -109.232 where: short stacking energy: -43.484 Base-Backbone interact. energy: 0.545 local terms energy: -50.215236 where: bonds (distance) C4'-P energy: -13.653 bonds (distance) P-C4' energy: -10.033 flat angles C4'-P-C4' energy: -11.222 flat angles P-C4'-P energy: -10.111 tors. eta vs tors. theta energy: -5.197 Dist. restrs. and SS energy: 0.130 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 313 Temperature: 1.350000 Total energy: -162.284665 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -162.284665 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -162.531697 (E_RNA) where: Base-Base interactions energy: -106.100 where: short stacking energy: -54.878 Base-Backbone interact. energy: 0.351 local terms energy: -56.782541 where: bonds (distance) C4'-P energy: -8.901 bonds (distance) P-C4' energy: -16.335 flat angles C4'-P-C4' energy: -11.426 flat angles P-C4'-P energy: -7.241 tors. eta vs tors. theta energy: -12.879 Dist. restrs. and SS energy: 0.247 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 314 Temperature: 0.900000 Total energy: -219.453580 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -219.453580 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -219.453580 (E_RNA) where: Base-Base interactions energy: -140.431 where: short stacking energy: -65.854 Base-Backbone interact. energy: -0.292 local terms energy: -78.729955 where: bonds (distance) C4'-P energy: -17.070 bonds (distance) P-C4' energy: -14.604 flat angles C4'-P-C4' energy: -16.239 flat angles P-C4'-P energy: -11.702 tors. eta vs tors. theta energy: -19.114 Dist. restrs. and SS energy: -0.000 (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: 314 Temperature: 0.950000 Total energy: -239.715975 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -239.715975 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -240.033251 (E_RNA) where: Base-Base interactions energy: -156.467 where: short stacking energy: -75.398 Base-Backbone interact. energy: -1.168 local terms energy: -82.398608 where: bonds (distance) C4'-P energy: -17.241 bonds (distance) P-C4' energy: -15.466 flat angles C4'-P-C4' energy: -15.435 flat angles P-C4'-P energy: -13.000 tors. eta vs tors. theta energy: -21.257 Dist. restrs. and SS energy: 0.317 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 314 Temperature: 1.000000 Total energy: -238.950599 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -238.950599 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -239.448958 (E_RNA) where: Base-Base interactions energy: -158.191 where: short stacking energy: -65.925 Base-Backbone interact. energy: -0.038 local terms energy: -81.219562 where: bonds (distance) C4'-P energy: -14.370 bonds (distance) P-C4' energy: -17.591 flat angles C4'-P-C4' energy: -18.279 flat angles P-C4'-P energy: -8.845 tors. eta vs tors. theta energy: -22.135 Dist. restrs. and SS energy: 0.498 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 314 Temperature: 1.050000 Total energy: -210.240730 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -210.240730 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -210.243388 (E_RNA) where: Base-Base interactions energy: -138.988 where: short stacking energy: -65.550 Base-Backbone interact. energy: -0.427 local terms energy: -70.827936 where: bonds (distance) C4'-P energy: -11.722 bonds (distance) P-C4' energy: -16.519 flat angles C4'-P-C4' energy: -16.350 flat angles P-C4'-P energy: -8.733 tors. eta vs tors. theta energy: -17.504 Dist. restrs. and SS energy: 0.003 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 314 Temperature: 1.100000 Total energy: -187.012493 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -187.012493 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -187.012493 (E_RNA) where: Base-Base interactions energy: -113.665 where: short stacking energy: -51.886 Base-Backbone interact. energy: 0.589 local terms energy: -73.935863 where: bonds (distance) C4'-P energy: -17.241 bonds (distance) P-C4' energy: -18.396 flat angles C4'-P-C4' energy: -16.274 flat angles P-C4'-P energy: -11.407 tors. eta vs tors. theta energy: -10.618 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: 6, replica: 4 ===================================== Write number: 314 Temperature: 1.150000 Total energy: -204.858847 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -204.858847 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -204.954191 (E_RNA) where: Base-Base interactions energy: -135.526 where: short stacking energy: -52.307 Base-Backbone interact. energy: -0.165 local terms energy: -69.263310 where: bonds (distance) C4'-P energy: -15.315 bonds (distance) P-C4' energy: -14.571 flat angles C4'-P-C4' energy: -12.755 flat angles P-C4'-P energy: -11.482 tors. eta vs tors. theta energy: -15.141 Dist. restrs. and SS energy: 0.095 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 314 Temperature: 1.200000 Total energy: -170.091498 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -170.091498 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -170.262843 (E_RNA) where: Base-Base interactions energy: -105.356 where: short stacking energy: -50.660 Base-Backbone interact. energy: -0.252 local terms energy: -64.654490 where: bonds (distance) C4'-P energy: -15.228 bonds (distance) P-C4' energy: -15.757 flat angles C4'-P-C4' energy: -17.391 flat angles P-C4'-P energy: -7.033 tors. eta vs tors. theta energy: -9.246 Dist. restrs. and SS energy: 0.171 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 314 Temperature: 1.250000 Total energy: -168.299290 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -168.299290 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -168.369569 (E_RNA) where: Base-Base interactions energy: -104.865 where: short stacking energy: -55.393 Base-Backbone interact. energy: -0.098 local terms energy: -63.406551 where: bonds (distance) C4'-P energy: -12.483 bonds (distance) P-C4' energy: -14.795 flat angles C4'-P-C4' energy: -13.753 flat angles P-C4'-P energy: -9.720 tors. eta vs tors. theta energy: -12.656 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: 9, replica: 1 ===================================== Write number: 314 Temperature: 1.300000 Total energy: -167.112129 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -167.112129 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -167.154798 (E_RNA) where: Base-Base interactions energy: -101.713 where: short stacking energy: -50.698 Base-Backbone interact. energy: -0.022 local terms energy: -65.419496 where: bonds (distance) C4'-P energy: -14.694 bonds (distance) P-C4' energy: -13.284 flat angles C4'-P-C4' energy: -16.286 flat angles P-C4'-P energy: -10.571 tors. eta vs tors. theta energy: -10.585 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: 3 ===================================== Write number: 314 Temperature: 1.350000 Total energy: -159.968302 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -159.968302 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -160.039739 (E_RNA) where: Base-Base interactions energy: -99.177 where: short stacking energy: -49.511 Base-Backbone interact. energy: -0.231 local terms energy: -60.632389 where: bonds (distance) C4'-P energy: -12.940 bonds (distance) P-C4' energy: -12.674 flat angles C4'-P-C4' energy: -12.258 flat angles P-C4'-P energy: -12.563 tors. eta vs tors. theta energy: -10.197 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: 1, replica: 2 ===================================== Write number: 315 Temperature: 0.900000 Total energy: -219.889451 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -219.889451 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -219.933441 (E_RNA) where: Base-Base interactions energy: -143.191 where: short stacking energy: -63.318 Base-Backbone interact. energy: -0.585 local terms energy: -76.157471 where: bonds (distance) C4'-P energy: -14.811 bonds (distance) P-C4' energy: -17.100 flat angles C4'-P-C4' energy: -18.271 flat angles P-C4'-P energy: -9.297 tors. eta vs tors. theta energy: -16.678 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: 7 ===================================== Write number: 315 Temperature: 0.950000 Total energy: -242.214252 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -242.214252 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -242.310221 (E_RNA) where: Base-Base interactions energy: -167.254 where: short stacking energy: -64.081 Base-Backbone interact. energy: -0.224 local terms energy: -74.832051 where: bonds (distance) C4'-P energy: -14.809 bonds (distance) P-C4' energy: -14.567 flat angles C4'-P-C4' energy: -15.974 flat angles P-C4'-P energy: -8.141 tors. eta vs tors. theta energy: -21.342 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: 9 ===================================== Write number: 315 Temperature: 1.000000 Total energy: -230.911328 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -230.911328 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -231.245631 (E_RNA) where: Base-Base interactions energy: -165.656 where: short stacking energy: -78.074 Base-Backbone interact. energy: -0.161 local terms energy: -65.428215 where: bonds (distance) C4'-P energy: -8.069 bonds (distance) P-C4' energy: -15.514 flat angles C4'-P-C4' energy: -13.006 flat angles P-C4'-P energy: -7.959 tors. eta vs tors. theta energy: -20.879 Dist. restrs. and SS energy: 0.334 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 315 Temperature: 1.050000 Total energy: -203.866681 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -203.866681 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -203.891886 (E_RNA) where: Base-Base interactions energy: -134.267 where: short stacking energy: -62.878 Base-Backbone interact. energy: -0.113 local terms energy: -69.511572 where: bonds (distance) C4'-P energy: -15.761 bonds (distance) P-C4' energy: -14.938 flat angles C4'-P-C4' energy: -15.406 flat angles P-C4'-P energy: -5.660 tors. eta vs tors. theta energy: -17.747 Dist. restrs. and SS energy: 0.025 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 315 Temperature: 1.100000 Total energy: -197.251963 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -197.251963 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -197.251963 (E_RNA) where: Base-Base interactions energy: -128.523 where: short stacking energy: -64.117 Base-Backbone interact. energy: -0.114 local terms energy: -68.614971 where: bonds (distance) C4'-P energy: -14.222 bonds (distance) P-C4' energy: -11.636 flat angles C4'-P-C4' energy: -15.185 flat angles P-C4'-P energy: -14.227 tors. eta vs tors. theta energy: -13.344 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: 6, replica: 4 ===================================== Write number: 315 Temperature: 1.150000 Total energy: -212.552262 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -212.552262 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -212.866958 (E_RNA) where: Base-Base interactions energy: -137.481 where: short stacking energy: -66.179 Base-Backbone interact. energy: -0.682 local terms energy: -74.703980 where: bonds (distance) C4'-P energy: -14.642 bonds (distance) P-C4' energy: -14.125 flat angles C4'-P-C4' energy: -16.860 flat angles P-C4'-P energy: -9.481 tors. eta vs tors. theta energy: -19.596 Dist. restrs. and SS energy: 0.315 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 315 Temperature: 1.200000 Total energy: -176.261162 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -176.261162 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -176.261162 (E_RNA) where: Base-Base interactions energy: -106.888 where: short stacking energy: -47.883 Base-Backbone interact. energy: -0.103 local terms energy: -69.269586 where: bonds (distance) C4'-P energy: -12.910 bonds (distance) P-C4' energy: -17.935 flat angles C4'-P-C4' energy: -16.269 flat angles P-C4'-P energy: -11.726 tors. eta vs tors. theta energy: -10.429 Dist. restrs. and SS energy: 0.000 (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: 1 ===================================== Write number: 315 Temperature: 1.250000 Total energy: -161.975164 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -161.975164 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -162.016373 (E_RNA) where: Base-Base interactions energy: -98.691 where: short stacking energy: -53.727 Base-Backbone interact. energy: -0.542 local terms energy: -62.783361 where: bonds (distance) C4'-P energy: -12.366 bonds (distance) P-C4' energy: -14.792 flat angles C4'-P-C4' energy: -14.365 flat angles P-C4'-P energy: -6.730 tors. eta vs tors. theta energy: -14.531 Dist. restrs. and SS energy: 0.041 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 315 Temperature: 1.300000 Total energy: -161.577863 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -161.577863 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -161.637712 (E_RNA) where: Base-Base interactions energy: -100.697 where: short stacking energy: -43.046 Base-Backbone interact. energy: -0.028 local terms energy: -60.912583 where: bonds (distance) C4'-P energy: -15.687 bonds (distance) P-C4' energy: -17.389 flat angles C4'-P-C4' energy: -12.843 flat angles P-C4'-P energy: -8.446 tors. eta vs tors. theta energy: -6.546 Dist. restrs. and SS energy: 0.060 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 315 Temperature: 1.350000 Total energy: -147.961175 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -147.961175 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -147.963121 (E_RNA) where: Base-Base interactions energy: -91.109 where: short stacking energy: -42.239 Base-Backbone interact. energy: -0.197 local terms energy: -56.657398 where: bonds (distance) C4'-P energy: -11.761 bonds (distance) P-C4' energy: -15.005 flat angles C4'-P-C4' energy: -14.939 flat angles P-C4'-P energy: -4.839 tors. eta vs tors. theta energy: -10.115 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: 7 ===================================== Write number: 316 Temperature: 0.900000 Total energy: -244.582443 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -244.582443 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -244.617434 (E_RNA) where: Base-Base interactions energy: -165.682 where: short stacking energy: -76.336 Base-Backbone interact. energy: 0.262 local terms energy: -79.198206 where: bonds (distance) C4'-P energy: -15.013 bonds (distance) P-C4' energy: -15.746 flat angles C4'-P-C4' energy: -18.362 flat angles P-C4'-P energy: -8.809 tors. eta vs tors. theta energy: -21.269 Dist. restrs. and SS energy: 0.035 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 316 Temperature: 0.950000 Total energy: -211.205594 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -211.205594 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -211.215903 (E_RNA) where: Base-Base interactions energy: -138.237 where: short stacking energy: -63.128 Base-Backbone interact. energy: -0.044 local terms energy: -72.935007 where: bonds (distance) C4'-P energy: -18.858 bonds (distance) P-C4' energy: -15.282 flat angles C4'-P-C4' energy: -10.747 flat angles P-C4'-P energy: -11.154 tors. eta vs tors. theta energy: -16.895 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: 9 ===================================== Write number: 316 Temperature: 1.000000 Total energy: -230.262440 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -230.262440 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -230.485536 (E_RNA) where: Base-Base interactions energy: -159.092 where: short stacking energy: -67.093 Base-Backbone interact. energy: -0.016 local terms energy: -71.377394 where: bonds (distance) C4'-P energy: -8.611 bonds (distance) P-C4' energy: -14.226 flat angles C4'-P-C4' energy: -17.328 flat angles P-C4'-P energy: -11.263 tors. eta vs tors. theta energy: -19.949 Dist. restrs. and SS energy: 0.223 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 316 Temperature: 1.050000 Total energy: -202.497183 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -202.497183 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -203.019620 (E_RNA) where: Base-Base interactions energy: -130.622 where: short stacking energy: -61.296 Base-Backbone interact. energy: -0.944 local terms energy: -71.453530 where: bonds (distance) C4'-P energy: -13.278 bonds (distance) P-C4' energy: -15.613 flat angles C4'-P-C4' energy: -14.821 flat angles P-C4'-P energy: -12.846 tors. eta vs tors. theta energy: -14.896 Dist. restrs. and SS energy: 0.522 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 316 Temperature: 1.100000 Total energy: -191.444049 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -191.444049 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -191.457772 (E_RNA) where: Base-Base interactions energy: -127.156 where: short stacking energy: -57.044 Base-Backbone interact. energy: -0.056 local terms energy: -64.245496 where: bonds (distance) C4'-P energy: -13.016 bonds (distance) P-C4' energy: -16.875 flat angles C4'-P-C4' energy: -14.583 flat angles P-C4'-P energy: -10.457 tors. eta vs tors. theta energy: -9.314 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: 6, replica: 6 ===================================== Write number: 316 Temperature: 1.150000 Total energy: -187.609852 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -187.609852 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -188.191542 (E_RNA) where: Base-Base interactions energy: -122.145 where: short stacking energy: -51.293 Base-Backbone interact. energy: -0.072 local terms energy: -65.974408 where: bonds (distance) C4'-P energy: -14.597 bonds (distance) P-C4' energy: -17.528 flat angles C4'-P-C4' energy: -16.763 flat angles P-C4'-P energy: -2.785 tors. eta vs tors. theta energy: -14.302 Dist. restrs. and SS energy: 0.582 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 316 Temperature: 1.200000 Total energy: -184.000536 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -184.000536 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -184.005796 (E_RNA) where: Base-Base interactions energy: -111.629 where: short stacking energy: -59.190 Base-Backbone interact. energy: -0.592 local terms energy: -71.784670 where: bonds (distance) C4'-P energy: -15.138 bonds (distance) P-C4' energy: -12.747 flat angles C4'-P-C4' energy: -14.479 flat angles P-C4'-P energy: -10.888 tors. eta vs tors. theta energy: -18.532 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: 316 Temperature: 1.250000 Total energy: -166.517725 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -166.517725 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -166.556995 (E_RNA) where: Base-Base interactions energy: -107.833 where: short stacking energy: -42.920 Base-Backbone interact. energy: -0.042 local terms energy: -58.682130 where: bonds (distance) C4'-P energy: -12.151 bonds (distance) P-C4' energy: -13.253 flat angles C4'-P-C4' energy: -16.219 flat angles P-C4'-P energy: -6.164 tors. eta vs tors. theta energy: -10.895 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: 3 ===================================== Write number: 316 Temperature: 1.300000 Total energy: -169.360805 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -169.360805 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -169.366831 (E_RNA) where: Base-Base interactions energy: -98.516 where: short stacking energy: -44.589 Base-Backbone interact. energy: -0.069 local terms energy: -70.781277 where: bonds (distance) C4'-P energy: -15.642 bonds (distance) P-C4' energy: -17.764 flat angles C4'-P-C4' energy: -15.293 flat angles P-C4'-P energy: -8.226 tors. eta vs tors. theta energy: -13.856 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: 5 ===================================== Write number: 316 Temperature: 1.350000 Total energy: -155.346656 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -155.346656 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -155.475919 (E_RNA) where: Base-Base interactions energy: -92.837 where: short stacking energy: -41.761 Base-Backbone interact. energy: -0.130 local terms energy: -62.509594 where: bonds (distance) C4'-P energy: -16.068 bonds (distance) P-C4' energy: -11.381 flat angles C4'-P-C4' energy: -11.855 flat angles P-C4'-P energy: -13.356 tors. eta vs tors. theta energy: -9.849 Dist. restrs. and SS energy: 0.129 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 317 Temperature: 0.900000 Total energy: -246.043155 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -246.043155 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -246.296827 (E_RNA) where: Base-Base interactions energy: -160.808 where: short stacking energy: -79.784 Base-Backbone interact. energy: -0.011 local terms energy: -85.478429 where: bonds (distance) C4'-P energy: -14.852 bonds (distance) P-C4' energy: -17.964 flat angles C4'-P-C4' energy: -17.650 flat angles P-C4'-P energy: -12.731 tors. eta vs tors. theta energy: -22.283 Dist. restrs. and SS energy: 0.254 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 317 Temperature: 0.950000 Total energy: -227.373007 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -227.373007 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -227.607610 (E_RNA) where: Base-Base interactions energy: -154.156 where: short stacking energy: -67.148 Base-Backbone interact. energy: -0.015 local terms energy: -73.436598 where: bonds (distance) C4'-P energy: -13.377 bonds (distance) P-C4' energy: -13.707 flat angles C4'-P-C4' energy: -15.980 flat angles P-C4'-P energy: -12.115 tors. eta vs tors. theta energy: -18.257 Dist. restrs. and SS energy: 0.235 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 317 Temperature: 1.000000 Total energy: -229.418538 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -229.418538 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -229.873189 (E_RNA) where: Base-Base interactions energy: -155.516 where: short stacking energy: -64.244 Base-Backbone interact. energy: -0.152 local terms energy: -74.205009 where: bonds (distance) C4'-P energy: -16.734 bonds (distance) P-C4' energy: -16.092 flat angles C4'-P-C4' energy: -14.008 flat angles P-C4'-P energy: -11.013 tors. eta vs tors. theta energy: -16.359 Dist. restrs. and SS energy: 0.455 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 317 Temperature: 1.050000 Total energy: -228.698157 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -228.698157 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -229.292035 (E_RNA) where: Base-Base interactions energy: -149.986 where: short stacking energy: -69.552 Base-Backbone interact. energy: -0.002 local terms energy: -79.304334 where: bonds (distance) C4'-P energy: -14.665 bonds (distance) P-C4' energy: -17.315 flat angles C4'-P-C4' energy: -18.421 flat angles P-C4'-P energy: -7.079 tors. eta vs tors. theta energy: -21.824 Dist. restrs. and SS energy: 0.594 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 317 Temperature: 1.100000 Total energy: -226.137383 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -226.137383 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -226.448401 (E_RNA) where: Base-Base interactions energy: -149.281 where: short stacking energy: -67.347 Base-Backbone interact. energy: -0.812 local terms energy: -76.355306 where: bonds (distance) C4'-P energy: -16.231 bonds (distance) P-C4' energy: -14.330 flat angles C4'-P-C4' energy: -14.943 flat angles P-C4'-P energy: -10.853 tors. eta vs tors. theta energy: -19.999 Dist. restrs. and SS energy: 0.311 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 317 Temperature: 1.150000 Total energy: -168.662007 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -168.662007 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -168.662007 (E_RNA) where: Base-Base interactions energy: -110.054 where: short stacking energy: -54.708 Base-Backbone interact. energy: -0.846 local terms energy: -57.762347 where: bonds (distance) C4'-P energy: -10.748 bonds (distance) P-C4' energy: -14.588 flat angles C4'-P-C4' energy: -16.636 flat angles P-C4'-P energy: -7.192 tors. eta vs tors. theta energy: -8.599 Dist. restrs. and SS energy: 0.000 (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: 317 Temperature: 1.200000 Total energy: -179.557539 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -179.557539 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -179.894976 (E_RNA) where: Base-Base interactions energy: -122.975 where: short stacking energy: -58.276 Base-Backbone interact. energy: -0.359 local terms energy: -56.560815 where: bonds (distance) C4'-P energy: -13.629 bonds (distance) P-C4' energy: -12.601 flat angles C4'-P-C4' energy: -10.092 flat angles P-C4'-P energy: -7.694 tors. eta vs tors. theta energy: -12.545 Dist. restrs. and SS energy: 0.337 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 317 Temperature: 1.250000 Total energy: -173.848228 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -173.848228 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -173.849044 (E_RNA) where: Base-Base interactions energy: -107.215 where: short stacking energy: -50.265 Base-Backbone interact. energy: -0.647 local terms energy: -65.986945 where: bonds (distance) C4'-P energy: -15.322 bonds (distance) P-C4' energy: -16.188 flat angles C4'-P-C4' energy: -14.119 flat angles P-C4'-P energy: -11.898 tors. eta vs tors. theta energy: -8.461 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: 10 ===================================== Write number: 317 Temperature: 1.300000 Total energy: -170.755273 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -170.755273 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -170.780253 (E_RNA) where: Base-Base interactions energy: -110.709 where: short stacking energy: -49.132 Base-Backbone interact. energy: -0.497 local terms energy: -59.574454 where: bonds (distance) C4'-P energy: -5.048 bonds (distance) P-C4' energy: -15.719 flat angles C4'-P-C4' energy: -14.542 flat angles P-C4'-P energy: -9.716 tors. eta vs tors. theta energy: -14.550 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: 10, replica: 5 ===================================== Write number: 317 Temperature: 1.350000 Total energy: -151.879200 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -151.879200 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -152.029592 (E_RNA) where: Base-Base interactions energy: -92.158 where: short stacking energy: -36.815 Base-Backbone interact. energy: -0.577 local terms energy: -59.294203 where: bonds (distance) C4'-P energy: -15.451 bonds (distance) P-C4' energy: -13.371 flat angles C4'-P-C4' energy: -15.939 flat angles P-C4'-P energy: -8.977 tors. eta vs tors. theta energy: -5.556 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: 9 ===================================== Write number: 318 Temperature: 0.900000 Total energy: -236.891436 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -236.891436 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -236.965896 (E_RNA) where: Base-Base interactions energy: -152.292 where: short stacking energy: -76.477 Base-Backbone interact. energy: -0.001 local terms energy: -84.672477 where: bonds (distance) C4'-P energy: -15.525 bonds (distance) P-C4' energy: -15.806 flat angles C4'-P-C4' energy: -15.505 flat angles P-C4'-P energy: -14.886 tors. eta vs tors. theta energy: -22.951 Dist. restrs. and SS energy: 0.074 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 318 Temperature: 0.950000 Total energy: -244.674824 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -244.674824 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -244.973483 (E_RNA) where: Base-Base interactions energy: -165.719 where: short stacking energy: -78.860 Base-Backbone interact. energy: -0.188 local terms energy: -79.066483 where: bonds (distance) C4'-P energy: -13.575 bonds (distance) P-C4' energy: -12.077 flat angles C4'-P-C4' energy: -16.370 flat angles P-C4'-P energy: -13.847 tors. eta vs tors. theta energy: -23.198 Dist. restrs. and SS energy: 0.299 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 318 Temperature: 1.000000 Total energy: -239.621825 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -239.621825 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -239.695427 (E_RNA) where: Base-Base interactions energy: -163.114 where: short stacking energy: -67.987 Base-Backbone interact. energy: -0.020 local terms energy: -76.560577 where: bonds (distance) C4'-P energy: -15.207 bonds (distance) P-C4' energy: -12.898 flat angles C4'-P-C4' energy: -18.747 flat angles P-C4'-P energy: -7.746 tors. eta vs tors. theta energy: -21.962 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: 4 ===================================== Write number: 318 Temperature: 1.050000 Total energy: -225.507470 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -225.507470 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -225.750065 (E_RNA) where: Base-Base interactions energy: -149.529 where: short stacking energy: -64.266 Base-Backbone interact. energy: -0.053 local terms energy: -76.167538 where: bonds (distance) C4'-P energy: -16.805 bonds (distance) P-C4' energy: -15.156 flat angles C4'-P-C4' energy: -14.475 flat angles P-C4'-P energy: -11.938 tors. eta vs tors. theta energy: -17.793 Dist. restrs. and SS energy: 0.243 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 318 Temperature: 1.100000 Total energy: -232.027352 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -232.027352 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -232.059142 (E_RNA) where: Base-Base interactions energy: -159.491 where: short stacking energy: -71.683 Base-Backbone interact. energy: -1.316 local terms energy: -71.252057 where: bonds (distance) C4'-P energy: -16.403 bonds (distance) P-C4' energy: -13.080 flat angles C4'-P-C4' energy: -12.543 flat angles P-C4'-P energy: -8.251 tors. eta vs tors. theta energy: -20.975 Dist. restrs. and SS energy: 0.032 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 318 Temperature: 1.150000 Total energy: -164.196914 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -164.196914 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -164.240791 (E_RNA) where: Base-Base interactions energy: -106.878 where: short stacking energy: -45.911 Base-Backbone interact. energy: -0.278 local terms energy: -57.084858 where: bonds (distance) C4'-P energy: -17.202 bonds (distance) P-C4' energy: -11.359 flat angles C4'-P-C4' energy: -10.746 flat angles P-C4'-P energy: -9.068 tors. eta vs tors. theta energy: -8.711 Dist. restrs. and SS energy: 0.044 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 318 Temperature: 1.200000 Total energy: -203.401749 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -203.401749 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -204.180131 (E_RNA) where: Base-Base interactions energy: -137.844 where: short stacking energy: -58.250 Base-Backbone interact. energy: -0.039 local terms energy: -66.297241 where: bonds (distance) C4'-P energy: -11.026 bonds (distance) P-C4' energy: -11.338 flat angles C4'-P-C4' energy: -14.675 flat angles P-C4'-P energy: -8.914 tors. eta vs tors. theta energy: -20.344 Dist. restrs. and SS energy: 0.778 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 318 Temperature: 1.250000 Total energy: -189.614834 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -189.614834 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -189.614834 (E_RNA) where: Base-Base interactions energy: -131.893 where: short stacking energy: -59.026 Base-Backbone interact. energy: -0.261 local terms energy: -57.460348 where: bonds (distance) C4'-P energy: -11.080 bonds (distance) P-C4' energy: -13.339 flat angles C4'-P-C4' energy: -13.502 flat angles P-C4'-P energy: -3.970 tors. eta vs tors. theta energy: -15.569 Dist. restrs. and SS energy: 0.000 (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: 318 Temperature: 1.300000 Total energy: -168.725560 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -168.725560 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -169.249217 (E_RNA) where: Base-Base interactions energy: -110.362 where: short stacking energy: -47.803 Base-Backbone interact. energy: -0.306 local terms energy: -58.581076 where: bonds (distance) C4'-P energy: -13.767 bonds (distance) P-C4' energy: -14.658 flat angles C4'-P-C4' energy: -16.089 flat angles P-C4'-P energy: -5.130 tors. eta vs tors. theta energy: -8.937 Dist. restrs. and SS energy: 0.524 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 318 Temperature: 1.350000 Total energy: -154.701902 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -154.701902 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -154.792786 (E_RNA) where: Base-Base interactions energy: -97.217 where: short stacking energy: -45.885 Base-Backbone interact. energy: -0.003 local terms energy: -57.572532 where: bonds (distance) C4'-P energy: -12.668 bonds (distance) P-C4' energy: -11.866 flat angles C4'-P-C4' energy: -10.049 flat angles P-C4'-P energy: -10.540 tors. eta vs tors. theta energy: -12.449 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: 9 ===================================== Write number: 319 Temperature: 0.900000 Total energy: -228.709142 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -228.709142 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -228.722859 (E_RNA) where: Base-Base interactions energy: -155.049 where: short stacking energy: -79.992 Base-Backbone interact. energy: -0.942 local terms energy: -72.731763 where: bonds (distance) C4'-P energy: -13.542 bonds (distance) P-C4' energy: -17.947 flat angles C4'-P-C4' energy: -12.262 flat angles P-C4'-P energy: -6.619 tors. eta vs tors. theta energy: -22.362 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: 2, replica: 2 ===================================== Write number: 319 Temperature: 0.950000 Total energy: -252.320040 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -252.320040 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -253.051401 (E_RNA) where: Base-Base interactions energy: -167.598 where: short stacking energy: -68.575 Base-Backbone interact. energy: -0.077 local terms energy: -85.377389 where: bonds (distance) C4'-P energy: -15.102 bonds (distance) P-C4' energy: -18.368 flat angles C4'-P-C4' energy: -18.939 flat angles P-C4'-P energy: -11.180 tors. eta vs tors. theta energy: -21.789 Dist. restrs. and SS energy: 0.731 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 319 Temperature: 1.000000 Total energy: -240.232788 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -240.232788 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -240.393913 (E_RNA) where: Base-Base interactions energy: -161.638 where: short stacking energy: -73.364 Base-Backbone interact. energy: -0.009 local terms energy: -78.746509 where: bonds (distance) C4'-P energy: -15.162 bonds (distance) P-C4' energy: -16.301 flat angles C4'-P-C4' energy: -16.363 flat angles P-C4'-P energy: -7.671 tors. eta vs tors. theta energy: -23.250 Dist. restrs. and SS energy: 0.161 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 319 Temperature: 1.050000 Total energy: -234.262682 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -234.262682 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -234.319352 (E_RNA) where: Base-Base interactions energy: -151.269 where: short stacking energy: -68.392 Base-Backbone interact. energy: -0.342 local terms energy: -82.708208 where: bonds (distance) C4'-P energy: -16.784 bonds (distance) P-C4' energy: -16.759 flat angles C4'-P-C4' energy: -16.253 flat angles P-C4'-P energy: -11.952 tors. eta vs tors. theta energy: -20.961 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: 4 ===================================== Write number: 319 Temperature: 1.100000 Total energy: -216.020800 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -216.020800 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -216.064210 (E_RNA) where: Base-Base interactions energy: -143.321 where: short stacking energy: -66.309 Base-Backbone interact. energy: -0.627 local terms energy: -72.115626 where: bonds (distance) C4'-P energy: -14.714 bonds (distance) P-C4' energy: -17.223 flat angles C4'-P-C4' energy: -15.234 flat angles P-C4'-P energy: -9.474 tors. eta vs tors. theta energy: -15.471 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: 3 ===================================== Write number: 319 Temperature: 1.150000 Total energy: -180.586346 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -180.586346 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -180.630405 (E_RNA) where: Base-Base interactions energy: -111.879 where: short stacking energy: -59.495 Base-Backbone interact. energy: 2.059 local terms energy: -70.810432 where: bonds (distance) C4'-P energy: -16.017 bonds (distance) P-C4' energy: -13.688 flat angles C4'-P-C4' energy: -14.828 flat angles P-C4'-P energy: -12.911 tors. eta vs tors. theta energy: -13.365 Dist. restrs. and SS energy: 0.044 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 319 Temperature: 1.200000 Total energy: -200.461009 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -200.461009 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -200.657106 (E_RNA) where: Base-Base interactions energy: -131.469 where: short stacking energy: -58.477 Base-Backbone interact. energy: -0.020 local terms energy: -69.168020 where: bonds (distance) C4'-P energy: -16.247 bonds (distance) P-C4' energy: -9.622 flat angles C4'-P-C4' energy: -15.578 flat angles P-C4'-P energy: -12.523 tors. eta vs tors. theta energy: -15.198 Dist. restrs. and SS energy: 0.196 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 319 Temperature: 1.250000 Total energy: -186.320791 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -186.320791 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -186.403208 (E_RNA) where: Base-Base interactions energy: -119.730 where: short stacking energy: -54.277 Base-Backbone interact. energy: -0.708 local terms energy: -65.965767 where: bonds (distance) C4'-P energy: -13.927 bonds (distance) P-C4' energy: -16.455 flat angles C4'-P-C4' energy: -13.109 flat angles P-C4'-P energy: -5.994 tors. eta vs tors. theta energy: -16.480 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: 6 ===================================== Write number: 319 Temperature: 1.300000 Total energy: -180.938542 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -180.938542 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -181.272525 (E_RNA) where: Base-Base interactions energy: -109.255 where: short stacking energy: -51.361 Base-Backbone interact. energy: 0.376 local terms energy: -72.393188 where: bonds (distance) C4'-P energy: -13.352 bonds (distance) P-C4' energy: -15.165 flat angles C4'-P-C4' energy: -16.245 flat angles P-C4'-P energy: -9.476 tors. eta vs tors. theta energy: -18.155 Dist. restrs. and SS energy: 0.334 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 319 Temperature: 1.350000 Total energy: -160.229884 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -160.229884 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -160.268059 (E_RNA) where: Base-Base interactions energy: -105.890 where: short stacking energy: -45.129 Base-Backbone interact. energy: -0.102 local terms energy: -54.275373 where: bonds (distance) C4'-P energy: -11.108 bonds (distance) P-C4' energy: -9.461 flat angles C4'-P-C4' energy: -14.868 flat angles P-C4'-P energy: -10.476 tors. eta vs tors. theta energy: -8.363 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: 1, replica: 2 ===================================== Write number: 320 Temperature: 0.900000 Total energy: -243.297615 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -243.297615 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -244.682064 (E_RNA) where: Base-Base interactions energy: -164.450 where: short stacking energy: -69.072 Base-Backbone interact. energy: -0.576 local terms energy: -79.655700 where: bonds (distance) C4'-P energy: -15.890 bonds (distance) P-C4' energy: -17.967 flat angles C4'-P-C4' energy: -16.867 flat angles P-C4'-P energy: -9.173 tors. eta vs tors. theta energy: -19.759 Dist. restrs. and SS energy: 1.384 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 320 Temperature: 0.950000 Total energy: -243.070907 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -243.070907 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -243.210176 (E_RNA) where: Base-Base interactions energy: -154.021 where: short stacking energy: -65.722 Base-Backbone interact. energy: -2.023 local terms energy: -87.166073 where: bonds (distance) C4'-P energy: -15.227 bonds (distance) P-C4' energy: -18.862 flat angles C4'-P-C4' energy: -16.779 flat angles P-C4'-P energy: -12.850 tors. eta vs tors. theta energy: -23.449 Dist. restrs. and SS energy: 0.139 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 320 Temperature: 1.000000 Total energy: -239.627197 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -239.627197 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -239.990775 (E_RNA) where: Base-Base interactions energy: -155.467 where: short stacking energy: -68.370 Base-Backbone interact. energy: -0.219 local terms energy: -84.304142 where: bonds (distance) C4'-P energy: -16.093 bonds (distance) P-C4' energy: -15.074 flat angles C4'-P-C4' energy: -17.528 flat angles P-C4'-P energy: -12.784 tors. eta vs tors. theta energy: -22.826 Dist. restrs. and SS energy: 0.364 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 320 Temperature: 1.050000 Total energy: -223.953160 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -223.953160 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -224.064196 (E_RNA) where: Base-Base interactions energy: -148.990 where: short stacking energy: -59.396 Base-Backbone interact. energy: -0.641 local terms energy: -74.433403 where: bonds (distance) C4'-P energy: -12.780 bonds (distance) P-C4' energy: -18.014 flat angles C4'-P-C4' energy: -14.618 flat angles P-C4'-P energy: -13.531 tors. eta vs tors. theta energy: -15.489 Dist. restrs. and SS energy: 0.111 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 320 Temperature: 1.100000 Total energy: -214.665437 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -214.665437 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -215.039657 (E_RNA) where: Base-Base interactions energy: -141.925 where: short stacking energy: -59.290 Base-Backbone interact. energy: -0.453 local terms energy: -72.661981 where: bonds (distance) C4'-P energy: -13.672 bonds (distance) P-C4' energy: -14.246 flat angles C4'-P-C4' energy: -16.646 flat angles P-C4'-P energy: -10.975 tors. eta vs tors. theta energy: -17.123 Dist. restrs. and SS energy: 0.374 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 320 Temperature: 1.150000 Total energy: -200.024995 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -200.024995 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -200.024995 (E_RNA) where: Base-Base interactions energy: -128.051 where: short stacking energy: -61.381 Base-Backbone interact. energy: -0.006 local terms energy: -71.968502 where: bonds (distance) C4'-P energy: -15.024 bonds (distance) P-C4' energy: -13.198 flat angles C4'-P-C4' energy: -14.881 flat angles P-C4'-P energy: -12.385 tors. eta vs tors. theta energy: -16.481 Dist. restrs. and SS energy: 0.000 (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: 320 Temperature: 1.200000 Total energy: -190.680304 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -190.680304 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -190.743193 (E_RNA) where: Base-Base interactions energy: -115.930 where: short stacking energy: -56.570 Base-Backbone interact. energy: -0.131 local terms energy: -74.682741 where: bonds (distance) C4'-P energy: -16.717 bonds (distance) P-C4' energy: -14.446 flat angles C4'-P-C4' energy: -15.888 flat angles P-C4'-P energy: -13.116 tors. eta vs tors. theta energy: -14.514 Dist. restrs. and SS energy: 0.063 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 320 Temperature: 1.250000 Total energy: -199.629962 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -199.629962 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -199.641934 (E_RNA) where: Base-Base interactions energy: -130.612 where: short stacking energy: -65.570 Base-Backbone interact. energy: -0.096 local terms energy: -68.933169 where: bonds (distance) C4'-P energy: -13.761 bonds (distance) P-C4' energy: -17.917 flat angles C4'-P-C4' energy: -10.359 flat angles P-C4'-P energy: -10.773 tors. eta vs tors. theta energy: -16.123 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: 10 ===================================== Write number: 320 Temperature: 1.300000 Total energy: -173.225807 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -173.225807 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -173.225807 (E_RNA) where: Base-Base interactions energy: -114.212 where: short stacking energy: -50.228 Base-Backbone interact. energy: -0.013 local terms energy: -59.001020 where: bonds (distance) C4'-P energy: -13.759 bonds (distance) P-C4' energy: -13.806 flat angles C4'-P-C4' energy: -8.833 flat angles P-C4'-P energy: -8.075 tors. eta vs tors. theta energy: -14.529 Dist. restrs. and SS energy: 0.000 (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: 320 Temperature: 1.350000 Total energy: -165.595227 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -165.595227 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -165.617574 (E_RNA) where: Base-Base interactions energy: -109.102 where: short stacking energy: -47.799 Base-Backbone interact. energy: -0.376 local terms energy: -56.139208 where: bonds (distance) C4'-P energy: -13.654 bonds (distance) P-C4' energy: -12.572 flat angles C4'-P-C4' energy: -14.913 flat angles P-C4'-P energy: -4.252 tors. eta vs tors. theta energy: -10.748 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: 1, replica: 2 ===================================== Write number: 321 Temperature: 0.900000 Total energy: -238.666554 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -238.666554 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -238.749474 (E_RNA) where: Base-Base interactions energy: -165.574 where: short stacking energy: -66.826 Base-Backbone interact. energy: -0.072 local terms energy: -73.103491 where: bonds (distance) C4'-P energy: -15.501 bonds (distance) P-C4' energy: -15.366 flat angles C4'-P-C4' energy: -14.305 flat angles P-C4'-P energy: -10.187 tors. eta vs tors. theta energy: -17.745 Dist. restrs. and SS energy: 0.083 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 321 Temperature: 0.950000 Total energy: -241.605417 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -241.605417 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -241.842942 (E_RNA) where: Base-Base interactions energy: -163.413 where: short stacking energy: -71.871 Base-Backbone interact. energy: -0.592 local terms energy: -77.838742 where: bonds (distance) C4'-P energy: -14.361 bonds (distance) P-C4' energy: -17.456 flat angles C4'-P-C4' energy: -14.729 flat angles P-C4'-P energy: -7.924 tors. eta vs tors. theta energy: -23.369 Dist. restrs. and SS energy: 0.238 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 321 Temperature: 1.000000 Total energy: -240.574801 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -240.574801 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -241.010245 (E_RNA) where: Base-Base interactions energy: -159.581 where: short stacking energy: -66.651 Base-Backbone interact. energy: -0.020 local terms energy: -81.409770 where: bonds (distance) C4'-P energy: -18.175 bonds (distance) P-C4' energy: -15.512 flat angles C4'-P-C4' energy: -16.766 flat angles P-C4'-P energy: -11.032 tors. eta vs tors. theta energy: -19.925 Dist. restrs. and SS energy: 0.435 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 321 Temperature: 1.050000 Total energy: -237.022482 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -237.022482 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -237.023102 (E_RNA) where: Base-Base interactions energy: -172.320 where: short stacking energy: -69.769 Base-Backbone interact. energy: -0.085 local terms energy: -64.618252 where: bonds (distance) C4'-P energy: -12.453 bonds (distance) P-C4' energy: -15.401 flat angles C4'-P-C4' energy: -14.461 flat angles P-C4'-P energy: -10.936 tors. eta vs tors. theta energy: -11.367 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: 4 ===================================== Write number: 321 Temperature: 1.100000 Total energy: -193.420402 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -193.420402 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -193.534604 (E_RNA) where: Base-Base interactions energy: -121.516 where: short stacking energy: -60.204 Base-Backbone interact. energy: -1.242 local terms energy: -70.777054 where: bonds (distance) C4'-P energy: -9.775 bonds (distance) P-C4' energy: -17.771 flat angles C4'-P-C4' energy: -16.369 flat angles P-C4'-P energy: -10.324 tors. eta vs tors. theta energy: -16.538 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: 6, replica: 3 ===================================== Write number: 321 Temperature: 1.150000 Total energy: -203.636551 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -203.636551 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -203.928930 (E_RNA) where: Base-Base interactions energy: -131.913 where: short stacking energy: -60.426 Base-Backbone interact. energy: -0.003 local terms energy: -72.013359 where: bonds (distance) C4'-P energy: -11.552 bonds (distance) P-C4' energy: -13.343 flat angles C4'-P-C4' energy: -15.498 flat angles P-C4'-P energy: -11.476 tors. eta vs tors. theta energy: -20.144 Dist. restrs. and SS energy: 0.292 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 321 Temperature: 1.200000 Total energy: -203.949560 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -203.949560 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -204.109256 (E_RNA) where: Base-Base interactions energy: -129.988 where: short stacking energy: -59.655 Base-Backbone interact. energy: -0.105 local terms energy: -74.016480 where: bonds (distance) C4'-P energy: -13.146 bonds (distance) P-C4' energy: -17.805 flat angles C4'-P-C4' energy: -17.203 flat angles P-C4'-P energy: -9.558 tors. eta vs tors. theta energy: -16.304 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: 10 ===================================== Write number: 321 Temperature: 1.250000 Total energy: -181.369408 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -181.369408 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -181.420160 (E_RNA) where: Base-Base interactions energy: -115.441 where: short stacking energy: -52.455 Base-Backbone interact. energy: -0.826 local terms energy: -65.152959 where: bonds (distance) C4'-P energy: -10.693 bonds (distance) P-C4' energy: -16.022 flat angles C4'-P-C4' energy: -14.296 flat angles P-C4'-P energy: -10.291 tors. eta vs tors. theta energy: -13.850 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: 9, replica: 1 ===================================== Write number: 321 Temperature: 1.300000 Total energy: -177.255958 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -177.255958 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -177.280763 (E_RNA) where: Base-Base interactions energy: -117.516 where: short stacking energy: -53.620 Base-Backbone interact. energy: 0.386 local terms energy: -60.150515 where: bonds (distance) C4'-P energy: -11.009 bonds (distance) P-C4' energy: -15.256 flat angles C4'-P-C4' energy: -10.513 flat angles P-C4'-P energy: -10.517 tors. eta vs tors. theta energy: -12.855 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: 10, replica: 6 ===================================== Write number: 321 Temperature: 1.350000 Total energy: -154.358348 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -154.358348 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -154.432166 (E_RNA) where: Base-Base interactions energy: -98.058 where: short stacking energy: -36.420 Base-Backbone interact. energy: -0.609 local terms energy: -55.764293 where: bonds (distance) C4'-P energy: -15.190 bonds (distance) P-C4' energy: -14.687 flat angles C4'-P-C4' energy: -16.491 flat angles P-C4'-P energy: -5.951 tors. eta vs tors. theta energy: -3.446 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: 1, replica: 2 ===================================== Write number: 322 Temperature: 0.900000 Total energy: -245.946974 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -245.946974 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -246.508435 (E_RNA) where: Base-Base interactions energy: -163.673 where: short stacking energy: -70.746 Base-Backbone interact. energy: -0.000 local terms energy: -82.835003 where: bonds (distance) C4'-P energy: -13.701 bonds (distance) P-C4' energy: -15.018 flat angles C4'-P-C4' energy: -18.449 flat angles P-C4'-P energy: -13.638 tors. eta vs tors. theta energy: -22.029 Dist. restrs. and SS energy: 0.561 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 322 Temperature: 0.950000 Total energy: -236.037092 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -236.037092 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -236.507131 (E_RNA) where: Base-Base interactions energy: -158.716 where: short stacking energy: -61.592 Base-Backbone interact. energy: -0.096 local terms energy: -77.695534 where: bonds (distance) C4'-P energy: -14.854 bonds (distance) P-C4' energy: -13.488 flat angles C4'-P-C4' energy: -17.865 flat angles P-C4'-P energy: -11.218 tors. eta vs tors. theta energy: -20.271 Dist. restrs. and SS energy: 0.470 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 322 Temperature: 1.000000 Total energy: -239.096949 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -239.096949 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -239.477561 (E_RNA) where: Base-Base interactions energy: -163.016 where: short stacking energy: -68.020 Base-Backbone interact. energy: -0.029 local terms energy: -76.432612 where: bonds (distance) C4'-P energy: -14.606 bonds (distance) P-C4' energy: -11.147 flat angles C4'-P-C4' energy: -17.408 flat angles P-C4'-P energy: -11.119 tors. eta vs tors. theta energy: -22.153 Dist. restrs. and SS energy: 0.381 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 322 Temperature: 1.050000 Total energy: -215.219169 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -215.219169 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -215.301372 (E_RNA) where: Base-Base interactions energy: -143.035 where: short stacking energy: -76.101 Base-Backbone interact. energy: -0.000 local terms energy: -72.265791 where: bonds (distance) C4'-P energy: -11.171 bonds (distance) P-C4' energy: -15.874 flat angles C4'-P-C4' energy: -14.949 flat angles P-C4'-P energy: -8.364 tors. eta vs tors. theta energy: -21.909 Dist. restrs. and SS energy: 0.082 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 322 Temperature: 1.100000 Total energy: -202.406998 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -202.406998 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -202.428257 (E_RNA) where: Base-Base interactions energy: -133.410 where: short stacking energy: -67.080 Base-Backbone interact. energy: 1.246 local terms energy: -70.263778 where: bonds (distance) C4'-P energy: -12.330 bonds (distance) P-C4' energy: -12.556 flat angles C4'-P-C4' energy: -13.176 flat angles P-C4'-P energy: -9.683 tors. eta vs tors. theta energy: -22.520 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: 6, replica: 4 ===================================== Write number: 322 Temperature: 1.150000 Total energy: -194.972072 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -194.972072 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -194.987611 (E_RNA) where: Base-Base interactions energy: -121.999 where: short stacking energy: -61.029 Base-Backbone interact. energy: -0.155 local terms energy: -72.834515 where: bonds (distance) C4'-P energy: -15.065 bonds (distance) P-C4' energy: -15.637 flat angles C4'-P-C4' energy: -15.966 flat angles P-C4'-P energy: -11.714 tors. eta vs tors. theta energy: -14.452 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: 7, replica: 5 ===================================== Write number: 322 Temperature: 1.200000 Total energy: -170.278215 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -170.278215 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -171.396664 (E_RNA) where: Base-Base interactions energy: -122.874 where: short stacking energy: -57.292 Base-Backbone interact. energy: -0.263 local terms energy: -48.259994 where: bonds (distance) C4'-P energy: -7.199 bonds (distance) P-C4' energy: -15.470 flat angles C4'-P-C4' energy: -9.304 flat angles P-C4'-P energy: -2.392 tors. eta vs tors. theta energy: -13.895 Dist. restrs. and SS energy: 1.118 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 322 Temperature: 1.250000 Total energy: -181.865710 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -181.865710 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -181.973130 (E_RNA) where: Base-Base interactions energy: -112.100 where: short stacking energy: -54.153 Base-Backbone interact. energy: -0.212 local terms energy: -69.661307 where: bonds (distance) C4'-P energy: -16.388 bonds (distance) P-C4' energy: -13.316 flat angles C4'-P-C4' energy: -17.124 flat angles P-C4'-P energy: -12.244 tors. eta vs tors. theta energy: -10.590 Dist. restrs. and SS energy: 0.107 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 322 Temperature: 1.300000 Total energy: -180.779855 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -180.779855 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -180.788542 (E_RNA) where: Base-Base interactions energy: -115.550 where: short stacking energy: -47.268 Base-Backbone interact. energy: -0.077 local terms energy: -65.162471 where: bonds (distance) C4'-P energy: -10.472 bonds (distance) P-C4' energy: -12.590 flat angles C4'-P-C4' energy: -16.879 flat angles P-C4'-P energy: -8.927 tors. eta vs tors. theta energy: -16.295 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: 1 ===================================== Write number: 322 Temperature: 1.350000 Total energy: -168.670742 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -168.670742 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -168.731373 (E_RNA) where: Base-Base interactions energy: -109.215 where: short stacking energy: -42.105 Base-Backbone interact. energy: -0.129 local terms energy: -59.387605 where: bonds (distance) C4'-P energy: -14.081 bonds (distance) P-C4' energy: -9.525 flat angles C4'-P-C4' energy: -12.946 flat angles P-C4'-P energy: -11.856 tors. eta vs tors. theta energy: -10.980 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: 1, replica: 2 ===================================== Write number: 323 Temperature: 0.900000 Total energy: -250.839323 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -250.839323 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -250.887193 (E_RNA) where: Base-Base interactions energy: -171.370 where: short stacking energy: -70.758 Base-Backbone interact. energy: -0.322 local terms energy: -79.195284 where: bonds (distance) C4'-P energy: -17.683 bonds (distance) P-C4' energy: -15.398 flat angles C4'-P-C4' energy: -16.431 flat angles P-C4'-P energy: -7.999 tors. eta vs tors. theta energy: -21.683 Dist. restrs. and SS energy: 0.048 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 323 Temperature: 0.950000 Total energy: -237.757750 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -237.757750 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -237.949263 (E_RNA) where: Base-Base interactions energy: -162.725 where: short stacking energy: -69.748 Base-Backbone interact. energy: -0.041 local terms energy: -75.183325 where: bonds (distance) C4'-P energy: -12.695 bonds (distance) P-C4' energy: -14.265 flat angles C4'-P-C4' energy: -14.195 flat angles P-C4'-P energy: -11.513 tors. eta vs tors. theta energy: -22.515 Dist. restrs. and SS energy: 0.192 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 323 Temperature: 1.000000 Total energy: -233.808193 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -233.808193 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -234.182237 (E_RNA) where: Base-Base interactions energy: -157.140 where: short stacking energy: -71.876 Base-Backbone interact. energy: -0.043 local terms energy: -76.999684 where: bonds (distance) C4'-P energy: -14.585 bonds (distance) P-C4' energy: -16.236 flat angles C4'-P-C4' energy: -11.820 flat angles P-C4'-P energy: -10.754 tors. eta vs tors. theta energy: -23.604 Dist. restrs. and SS energy: 0.374 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 323 Temperature: 1.050000 Total energy: -206.455191 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -206.455191 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -206.464819 (E_RNA) where: Base-Base interactions energy: -133.709 where: short stacking energy: -66.448 Base-Backbone interact. energy: -0.067 local terms energy: -72.688337 where: bonds (distance) C4'-P energy: -14.677 bonds (distance) P-C4' energy: -13.417 flat angles C4'-P-C4' energy: -14.800 flat angles P-C4'-P energy: -9.774 tors. eta vs tors. theta energy: -20.020 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: 5, replica: 3 ===================================== Write number: 323 Temperature: 1.100000 Total energy: -213.011860 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -213.011860 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -213.019249 (E_RNA) where: Base-Base interactions energy: -144.060 where: short stacking energy: -71.108 Base-Backbone interact. energy: -0.075 local terms energy: -68.884276 where: bonds (distance) C4'-P energy: -12.176 bonds (distance) P-C4' energy: -12.699 flat angles C4'-P-C4' energy: -16.806 flat angles P-C4'-P energy: -8.839 tors. eta vs tors. theta energy: -18.365 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: 4 ===================================== Write number: 323 Temperature: 1.150000 Total energy: -203.415005 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -203.415005 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -203.560367 (E_RNA) where: Base-Base interactions energy: -130.810 where: short stacking energy: -59.927 Base-Backbone interact. energy: -0.154 local terms energy: -72.595985 where: bonds (distance) C4'-P energy: -15.355 bonds (distance) P-C4' energy: -14.128 flat angles C4'-P-C4' energy: -18.052 flat angles P-C4'-P energy: -10.763 tors. eta vs tors. theta energy: -14.298 Dist. restrs. and SS energy: 0.145 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 323 Temperature: 1.200000 Total energy: -174.322559 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -174.322559 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -174.438117 (E_RNA) where: Base-Base interactions energy: -103.349 where: short stacking energy: -46.016 Base-Backbone interact. energy: -0.518 local terms energy: -70.570998 where: bonds (distance) C4'-P energy: -15.864 bonds (distance) P-C4' energy: -16.793 flat angles C4'-P-C4' energy: -13.297 flat angles P-C4'-P energy: -13.214 tors. eta vs tors. theta energy: -11.403 Dist. restrs. and SS energy: 0.116 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 323 Temperature: 1.250000 Total energy: -171.536587 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -171.536587 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -171.608230 (E_RNA) where: Base-Base interactions energy: -113.076 where: short stacking energy: -58.384 Base-Backbone interact. energy: -0.014 local terms energy: -58.517924 where: bonds (distance) C4'-P energy: -6.272 bonds (distance) P-C4' energy: -9.733 flat angles C4'-P-C4' energy: -13.639 flat angles P-C4'-P energy: -12.938 tors. eta vs tors. theta energy: -15.936 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: 10 ===================================== Write number: 323 Temperature: 1.300000 Total energy: -155.456978 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -155.456978 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -155.555502 (E_RNA) where: Base-Base interactions energy: -104.556 where: short stacking energy: -48.029 Base-Backbone interact. energy: -0.046 local terms energy: -50.953829 where: bonds (distance) C4'-P energy: -11.155 bonds (distance) P-C4' energy: -13.912 flat angles C4'-P-C4' energy: -13.325 flat angles P-C4'-P energy: -5.713 tors. eta vs tors. theta energy: -6.849 Dist. restrs. and SS energy: 0.099 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 323 Temperature: 1.350000 Total energy: -163.741394 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -163.741394 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -163.922879 (E_RNA) where: Base-Base interactions energy: -97.281 where: short stacking energy: -46.386 Base-Backbone interact. energy: -1.133 local terms energy: -65.508811 where: bonds (distance) C4'-P energy: -13.669 bonds (distance) P-C4' energy: -11.555 flat angles C4'-P-C4' energy: -16.835 flat angles P-C4'-P energy: -13.026 tors. eta vs tors. theta energy: -10.425 Dist. restrs. and SS energy: 0.181 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 324 Temperature: 0.900000 Total energy: -233.734483 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -233.734483 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -233.737498 (E_RNA) where: Base-Base interactions energy: -151.314 where: short stacking energy: -69.874 Base-Backbone interact. energy: -0.013 local terms energy: -82.410717 where: bonds (distance) C4'-P energy: -15.981 bonds (distance) P-C4' energy: -16.825 flat angles C4'-P-C4' energy: -15.970 flat angles P-C4'-P energy: -12.549 tors. eta vs tors. theta energy: -21.084 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: 2 ===================================== Write number: 324 Temperature: 0.950000 Total energy: -241.599480 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -241.599480 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -241.644686 (E_RNA) where: Base-Base interactions energy: -155.142 where: short stacking energy: -69.965 Base-Backbone interact. energy: -0.018 local terms energy: -86.484800 where: bonds (distance) C4'-P energy: -14.192 bonds (distance) P-C4' energy: -17.315 flat angles C4'-P-C4' energy: -17.347 flat angles P-C4'-P energy: -16.047 tors. eta vs tors. theta energy: -21.584 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: 8 ===================================== Write number: 324 Temperature: 1.000000 Total energy: -235.760512 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -235.760512 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -236.167115 (E_RNA) where: Base-Base interactions energy: -158.961 where: short stacking energy: -69.006 Base-Backbone interact. energy: -1.097 local terms energy: -76.108972 where: bonds (distance) C4'-P energy: -18.609 bonds (distance) P-C4' energy: -14.036 flat angles C4'-P-C4' energy: -13.007 flat angles P-C4'-P energy: -8.593 tors. eta vs tors. theta energy: -21.864 Dist. restrs. and SS energy: 0.407 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 324 Temperature: 1.050000 Total energy: -219.789640 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -219.789640 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -219.829159 (E_RNA) where: Base-Base interactions energy: -147.074 where: short stacking energy: -61.176 Base-Backbone interact. energy: -0.090 local terms energy: -72.665267 where: bonds (distance) C4'-P energy: -12.416 bonds (distance) P-C4' energy: -17.287 flat angles C4'-P-C4' energy: -11.903 flat angles P-C4'-P energy: -10.835 tors. eta vs tors. theta energy: -20.225 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: 5, replica: 4 ===================================== Write number: 324 Temperature: 1.100000 Total energy: -220.789737 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -220.789737 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -220.943836 (E_RNA) where: Base-Base interactions energy: -146.452 where: short stacking energy: -65.412 Base-Backbone interact. energy: -0.221 local terms energy: -74.270566 where: bonds (distance) C4'-P energy: -15.679 bonds (distance) P-C4' energy: -14.250 flat angles C4'-P-C4' energy: -13.980 flat angles P-C4'-P energy: -9.385 tors. eta vs tors. theta energy: -20.976 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: 6, replica: 3 ===================================== Write number: 324 Temperature: 1.150000 Total energy: -229.476096 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -229.476096 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -229.560343 (E_RNA) where: Base-Base interactions energy: -152.844 where: short stacking energy: -71.579 Base-Backbone interact. energy: 0.038 local terms energy: -76.754293 where: bonds (distance) C4'-P energy: -14.040 bonds (distance) P-C4' energy: -13.067 flat angles C4'-P-C4' energy: -16.225 flat angles P-C4'-P energy: -11.671 tors. eta vs tors. theta energy: -21.751 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: 6 ===================================== Write number: 324 Temperature: 1.200000 Total energy: -181.802047 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -181.802047 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -182.097871 (E_RNA) where: Base-Base interactions energy: -115.019 where: short stacking energy: -65.874 Base-Backbone interact. energy: -0.003 local terms energy: -67.076206 where: bonds (distance) C4'-P energy: -11.871 bonds (distance) P-C4' energy: -12.866 flat angles C4'-P-C4' energy: -14.685 flat angles P-C4'-P energy: -10.418 tors. eta vs tors. theta energy: -17.236 Dist. restrs. and SS energy: 0.296 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 324 Temperature: 1.250000 Total energy: -185.356490 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -185.356490 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -185.359095 (E_RNA) where: Base-Base interactions energy: -115.477 where: short stacking energy: -55.247 Base-Backbone interact. energy: -0.004 local terms energy: -69.878549 where: bonds (distance) C4'-P energy: -11.882 bonds (distance) P-C4' energy: -15.679 flat angles C4'-P-C4' energy: -16.004 flat angles P-C4'-P energy: -9.519 tors. eta vs tors. theta energy: -16.794 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: 324 Temperature: 1.300000 Total energy: -181.941935 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -181.941935 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -181.949176 (E_RNA) where: Base-Base interactions energy: -122.705 where: short stacking energy: -60.347 Base-Backbone interact. energy: -0.132 local terms energy: -59.112753 where: bonds (distance) C4'-P energy: -12.788 bonds (distance) P-C4' energy: -13.409 flat angles C4'-P-C4' energy: -8.880 flat angles P-C4'-P energy: -8.839 tors. eta vs tors. theta energy: -15.196 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: 10 ===================================== Write number: 324 Temperature: 1.350000 Total energy: -167.313402 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -167.313402 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -167.473226 (E_RNA) where: Base-Base interactions energy: -105.631 where: short stacking energy: -45.968 Base-Backbone interact. energy: -0.070 local terms energy: -61.772615 where: bonds (distance) C4'-P energy: -15.286 bonds (distance) P-C4' energy: -13.766 flat angles C4'-P-C4' energy: -14.204 flat angles P-C4'-P energy: -8.251 tors. eta vs tors. theta energy: -10.265 Dist. restrs. and SS energy: 0.160 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 325 Temperature: 0.900000 Total energy: -237.046569 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -237.046569 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -237.120633 (E_RNA) where: Base-Base interactions energy: -153.226 where: short stacking energy: -80.908 Base-Backbone interact. energy: -0.008 local terms energy: -83.886434 where: bonds (distance) C4'-P energy: -15.776 bonds (distance) P-C4' energy: -12.538 flat angles C4'-P-C4' energy: -18.454 flat angles P-C4'-P energy: -13.521 tors. eta vs tors. theta energy: -23.597 Dist. restrs. and SS energy: 0.074 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 325 Temperature: 0.950000 Total energy: -226.382650 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -226.382650 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -226.647864 (E_RNA) where: Base-Base interactions energy: -150.729 where: short stacking energy: -72.445 Base-Backbone interact. energy: -0.761 local terms energy: -75.157912 where: bonds (distance) C4'-P energy: -16.734 bonds (distance) P-C4' energy: -14.984 flat angles C4'-P-C4' energy: -14.324 flat angles P-C4'-P energy: -8.523 tors. eta vs tors. theta energy: -20.593 Dist. restrs. and SS energy: 0.265 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 325 Temperature: 1.000000 Total energy: -230.630006 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -230.630006 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -231.034977 (E_RNA) where: Base-Base interactions energy: -149.502 where: short stacking energy: -71.567 Base-Backbone interact. energy: -1.140 local terms energy: -80.393413 where: bonds (distance) C4'-P energy: -14.634 bonds (distance) P-C4' energy: -15.412 flat angles C4'-P-C4' energy: -17.470 flat angles P-C4'-P energy: -9.001 tors. eta vs tors. theta energy: -23.876 Dist. restrs. and SS energy: 0.405 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 325 Temperature: 1.050000 Total energy: -215.142965 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -215.142965 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -215.292299 (E_RNA) where: Base-Base interactions energy: -141.963 where: short stacking energy: -49.987 Base-Backbone interact. energy: -0.022 local terms energy: -73.307240 where: bonds (distance) C4'-P energy: -13.554 bonds (distance) P-C4' energy: -16.119 flat angles C4'-P-C4' energy: -15.952 flat angles P-C4'-P energy: -8.676 tors. eta vs tors. theta energy: -19.006 Dist. restrs. and SS energy: 0.149 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 325 Temperature: 1.100000 Total energy: -207.526306 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -207.526306 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -208.005296 (E_RNA) where: Base-Base interactions energy: -135.213 where: short stacking energy: -61.566 Base-Backbone interact. energy: -0.456 local terms energy: -72.335653 where: bonds (distance) C4'-P energy: -16.230 bonds (distance) P-C4' energy: -15.161 flat angles C4'-P-C4' energy: -15.357 flat angles P-C4'-P energy: -9.737 tors. eta vs tors. theta energy: -15.851 Dist. restrs. and SS energy: 0.479 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 325 Temperature: 1.150000 Total energy: -221.974979 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -221.974979 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -222.138339 (E_RNA) where: Base-Base interactions energy: -145.346 where: short stacking energy: -67.409 Base-Backbone interact. energy: -0.009 local terms energy: -76.782777 where: bonds (distance) C4'-P energy: -7.019 bonds (distance) P-C4' energy: -18.190 flat angles C4'-P-C4' energy: -16.253 flat angles P-C4'-P energy: -12.890 tors. eta vs tors. theta energy: -22.431 Dist. restrs. and SS energy: 0.163 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 325 Temperature: 1.200000 Total energy: -184.284119 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -184.284119 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -184.295852 (E_RNA) where: Base-Base interactions energy: -116.084 where: short stacking energy: -53.373 Base-Backbone interact. energy: -0.094 local terms energy: -68.118140 where: bonds (distance) C4'-P energy: -12.685 bonds (distance) P-C4' energy: -12.648 flat angles C4'-P-C4' energy: -18.868 flat angles P-C4'-P energy: -9.972 tors. eta vs tors. theta energy: -13.944 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: 8, replica: 1 ===================================== Write number: 325 Temperature: 1.250000 Total energy: -161.137430 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -161.137430 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -161.386142 (E_RNA) where: Base-Base interactions energy: -93.831 where: short stacking energy: -43.823 Base-Backbone interact. energy: -0.058 local terms energy: -67.496748 where: bonds (distance) C4'-P energy: -16.026 bonds (distance) P-C4' energy: -17.374 flat angles C4'-P-C4' energy: -13.758 flat angles P-C4'-P energy: -9.147 tors. eta vs tors. theta energy: -11.193 Dist. restrs. and SS energy: 0.249 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 325 Temperature: 1.300000 Total energy: -158.438010 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -158.438010 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -158.449043 (E_RNA) where: Base-Base interactions energy: -100.284 where: short stacking energy: -48.532 Base-Backbone interact. energy: 0.055 local terms energy: -58.220595 where: bonds (distance) C4'-P energy: -10.693 bonds (distance) P-C4' energy: -11.580 flat angles C4'-P-C4' energy: -16.773 flat angles P-C4'-P energy: -5.904 tors. eta vs tors. theta energy: -13.271 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: 10, replica: 10 ===================================== Write number: 325 Temperature: 1.350000 Total energy: -171.122670 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -171.122670 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -171.595210 (E_RNA) where: Base-Base interactions energy: -119.885 where: short stacking energy: -53.434 Base-Backbone interact. energy: -0.081 local terms energy: -51.628964 where: bonds (distance) C4'-P energy: -7.006 bonds (distance) P-C4' energy: -6.448 flat angles C4'-P-C4' energy: -13.400 flat angles P-C4'-P energy: -9.012 tors. eta vs tors. theta energy: -15.762 Dist. restrs. and SS energy: 0.473 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 326 Temperature: 0.900000 Total energy: -236.284435 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -236.284435 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -236.492779 (E_RNA) where: Base-Base interactions energy: -151.534 where: short stacking energy: -69.362 Base-Backbone interact. energy: -0.728 local terms energy: -84.230861 where: bonds (distance) C4'-P energy: -13.451 bonds (distance) P-C4' energy: -18.558 flat angles C4'-P-C4' energy: -19.701 flat angles P-C4'-P energy: -10.960 tors. eta vs tors. theta energy: -21.561 Dist. restrs. and SS energy: 0.208 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 326 Temperature: 0.950000 Total energy: -225.657625 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -225.657625 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -225.738789 (E_RNA) where: Base-Base interactions energy: -150.237 where: short stacking energy: -70.056 Base-Backbone interact. energy: -0.150 local terms energy: -75.351692 where: bonds (distance) C4'-P energy: -12.950 bonds (distance) P-C4' energy: -16.300 flat angles C4'-P-C4' energy: -16.033 flat angles P-C4'-P energy: -10.706 tors. eta vs tors. theta energy: -19.362 Dist. restrs. and SS energy: 0.081 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 326 Temperature: 1.000000 Total energy: -235.163741 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -235.163741 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -235.349766 (E_RNA) where: Base-Base interactions energy: -157.801 where: short stacking energy: -73.717 Base-Backbone interact. energy: -0.005 local terms energy: -77.544093 where: bonds (distance) C4'-P energy: -16.602 bonds (distance) P-C4' energy: -17.843 flat angles C4'-P-C4' energy: -14.070 flat angles P-C4'-P energy: -5.434 tors. eta vs tors. theta energy: -23.596 Dist. restrs. and SS energy: 0.186 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 326 Temperature: 1.050000 Total energy: -217.055307 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -217.055307 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -217.066593 (E_RNA) where: Base-Base interactions energy: -136.463 where: short stacking energy: -72.013 Base-Backbone interact. energy: -0.023 local terms energy: -80.580251 where: bonds (distance) C4'-P energy: -12.785 bonds (distance) P-C4' energy: -18.003 flat angles C4'-P-C4' energy: -14.736 flat angles P-C4'-P energy: -14.025 tors. eta vs tors. theta energy: -21.030 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: 3 ===================================== Write number: 326 Temperature: 1.100000 Total energy: -217.997369 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -217.997369 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -218.108040 (E_RNA) where: Base-Base interactions energy: -138.284 where: short stacking energy: -69.678 Base-Backbone interact. energy: -0.106 local terms energy: -79.718725 where: bonds (distance) C4'-P energy: -16.457 bonds (distance) P-C4' energy: -16.445 flat angles C4'-P-C4' energy: -18.334 flat angles P-C4'-P energy: -9.193 tors. eta vs tors. theta energy: -19.290 Dist. restrs. and SS energy: 0.111 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 326 Temperature: 1.150000 Total energy: -194.518322 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -194.518322 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -194.580918 (E_RNA) where: Base-Base interactions energy: -123.809 where: short stacking energy: -52.206 Base-Backbone interact. energy: -0.188 local terms energy: -70.583276 where: bonds (distance) C4'-P energy: -13.179 bonds (distance) P-C4' energy: -15.804 flat angles C4'-P-C4' energy: -15.692 flat angles P-C4'-P energy: -13.786 tors. eta vs tors. theta energy: -12.122 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: 326 Temperature: 1.200000 Total energy: -158.586350 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -158.586350 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -158.613105 (E_RNA) where: Base-Base interactions energy: -100.285 where: short stacking energy: -48.173 Base-Backbone interact. energy: -0.167 local terms energy: -58.160831 where: bonds (distance) C4'-P energy: -13.559 bonds (distance) P-C4' energy: -14.517 flat angles C4'-P-C4' energy: -13.472 flat angles P-C4'-P energy: -12.651 tors. eta vs tors. theta energy: -3.962 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: 8, replica: 6 ===================================== Write number: 326 Temperature: 1.250000 Total energy: -167.324867 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -167.324867 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -167.413871 (E_RNA) where: Base-Base interactions energy: -112.996 where: short stacking energy: -56.063 Base-Backbone interact. energy: 2.634 local terms energy: -57.051622 where: bonds (distance) C4'-P energy: -10.963 bonds (distance) P-C4' energy: -16.849 flat angles C4'-P-C4' energy: -12.884 flat angles P-C4'-P energy: -7.664 tors. eta vs tors. theta energy: -8.692 Dist. restrs. and SS energy: 0.089 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 326 Temperature: 1.300000 Total energy: -165.747856 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -165.747856 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -165.832642 (E_RNA) where: Base-Base interactions energy: -110.495 where: short stacking energy: -43.172 Base-Backbone interact. energy: -1.411 local terms energy: -53.926391 where: bonds (distance) C4'-P energy: -8.343 bonds (distance) P-C4' energy: -13.360 flat angles C4'-P-C4' energy: -14.597 flat angles P-C4'-P energy: -9.817 tors. eta vs tors. theta energy: -7.809 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: 10, replica: 5 ===================================== Write number: 326 Temperature: 1.350000 Total energy: -145.373869 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -145.373869 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -145.750717 (E_RNA) where: Base-Base interactions energy: -96.216 where: short stacking energy: -51.014 Base-Backbone interact. energy: -0.007 local terms energy: -49.527556 where: bonds (distance) C4'-P energy: -5.957 bonds (distance) P-C4' energy: -14.699 flat angles C4'-P-C4' energy: -9.276 flat angles P-C4'-P energy: -6.780 tors. eta vs tors. theta energy: -12.815 Dist. restrs. and SS energy: 0.377 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 327 Temperature: 0.900000 Total energy: -242.301984 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -242.301984 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -242.651669 (E_RNA) where: Base-Base interactions energy: -158.839 where: short stacking energy: -76.276 Base-Backbone interact. energy: -0.626 local terms energy: -83.187298 where: bonds (distance) C4'-P energy: -16.184 bonds (distance) P-C4' energy: -15.979 flat angles C4'-P-C4' energy: -15.766 flat angles P-C4'-P energy: -10.956 tors. eta vs tors. theta energy: -24.301 Dist. restrs. and SS energy: 0.350 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 327 Temperature: 0.950000 Total energy: -237.870803 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -237.870803 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -238.188000 (E_RNA) where: Base-Base interactions energy: -156.434 where: short stacking energy: -70.429 Base-Backbone interact. energy: -0.330 local terms energy: -81.423810 where: bonds (distance) C4'-P energy: -12.856 bonds (distance) P-C4' energy: -16.039 flat angles C4'-P-C4' energy: -15.724 flat angles P-C4'-P energy: -13.982 tors. eta vs tors. theta energy: -22.823 Dist. restrs. and SS energy: 0.317 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 327 Temperature: 1.000000 Total energy: -235.941376 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -235.941376 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -236.113304 (E_RNA) where: Base-Base interactions energy: -158.229 where: short stacking energy: -64.327 Base-Backbone interact. energy: -0.112 local terms energy: -77.772745 where: bonds (distance) C4'-P energy: -16.664 bonds (distance) P-C4' energy: -18.386 flat angles C4'-P-C4' energy: -13.604 flat angles P-C4'-P energy: -12.388 tors. eta vs tors. theta energy: -16.731 Dist. restrs. and SS energy: 0.172 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 327 Temperature: 1.050000 Total energy: -221.097704 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -221.097704 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -221.288221 (E_RNA) where: Base-Base interactions energy: -144.935 where: short stacking energy: -68.184 Base-Backbone interact. energy: -0.937 local terms energy: -75.416416 where: bonds (distance) C4'-P energy: -12.023 bonds (distance) P-C4' energy: -14.663 flat angles C4'-P-C4' energy: -18.082 flat angles P-C4'-P energy: -13.275 tors. eta vs tors. theta energy: -17.373 Dist. restrs. and SS energy: 0.191 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 327 Temperature: 1.100000 Total energy: -214.451168 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -214.451168 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -214.671067 (E_RNA) where: Base-Base interactions energy: -143.834 where: short stacking energy: -62.956 Base-Backbone interact. energy: -0.123 local terms energy: -70.713196 where: bonds (distance) C4'-P energy: -16.651 bonds (distance) P-C4' energy: -17.820 flat angles C4'-P-C4' energy: -16.166 flat angles P-C4'-P energy: -2.918 tors. eta vs tors. theta energy: -17.159 Dist. restrs. and SS energy: 0.220 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 327 Temperature: 1.150000 Total energy: -203.448214 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -203.448214 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -203.448214 (E_RNA) where: Base-Base interactions energy: -133.260 where: short stacking energy: -68.571 Base-Backbone interact. energy: -0.013 local terms energy: -70.174904 where: bonds (distance) C4'-P energy: -10.454 bonds (distance) P-C4' energy: -16.194 flat angles C4'-P-C4' energy: -17.654 flat angles P-C4'-P energy: -10.356 tors. eta vs tors. theta energy: -15.518 Dist. restrs. and SS energy: -0.000 (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: 327 Temperature: 1.200000 Total energy: -165.405995 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -165.405995 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -165.462797 (E_RNA) where: Base-Base interactions energy: -99.042 where: short stacking energy: -49.603 Base-Backbone interact. energy: 0.016 local terms energy: -66.436324 where: bonds (distance) C4'-P energy: -11.038 bonds (distance) P-C4' energy: -18.210 flat angles C4'-P-C4' energy: -14.448 flat angles P-C4'-P energy: -11.144 tors. eta vs tors. theta energy: -11.597 Dist. restrs. and SS energy: 0.057 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 327 Temperature: 1.250000 Total energy: -155.646573 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -155.646573 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -155.672994 (E_RNA) where: Base-Base interactions energy: -97.415 where: short stacking energy: -43.788 Base-Backbone interact. energy: -0.487 local terms energy: -57.770400 where: bonds (distance) C4'-P energy: -14.366 bonds (distance) P-C4' energy: -12.072 flat angles C4'-P-C4' energy: -13.173 flat angles P-C4'-P energy: -12.657 tors. eta vs tors. theta energy: -5.503 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: 9, replica: 6 ===================================== Write number: 327 Temperature: 1.300000 Total energy: -147.880767 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -147.880767 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -148.278292 (E_RNA) where: Base-Base interactions energy: -83.489 where: short stacking energy: -37.261 Base-Backbone interact. energy: -0.205 local terms energy: -64.584737 where: bonds (distance) C4'-P energy: -15.740 bonds (distance) P-C4' energy: -15.424 flat angles C4'-P-C4' energy: -17.234 flat angles P-C4'-P energy: -6.298 tors. eta vs tors. theta energy: -9.888 Dist. restrs. and SS energy: 0.398 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 327 Temperature: 1.350000 Total energy: -154.963202 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -154.963202 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -155.124144 (E_RNA) where: Base-Base interactions energy: -87.736 where: short stacking energy: -30.529 Base-Backbone interact. energy: -0.100 local terms energy: -67.287639 where: bonds (distance) C4'-P energy: -13.244 bonds (distance) P-C4' energy: -19.514 flat angles C4'-P-C4' energy: -15.502 flat angles P-C4'-P energy: -12.769 tors. eta vs tors. theta energy: -6.259 Dist. restrs. and SS energy: 0.161 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 328 Temperature: 0.900000 Total energy: -227.910530 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -227.910530 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -227.910530 (E_RNA) where: Base-Base interactions energy: -146.740 where: short stacking energy: -72.553 Base-Backbone interact. energy: -0.001 local terms energy: -81.169464 where: bonds (distance) C4'-P energy: -16.456 bonds (distance) P-C4' energy: -14.079 flat angles C4'-P-C4' energy: -17.654 flat angles P-C4'-P energy: -14.170 tors. eta vs tors. theta energy: -18.810 Dist. restrs. and SS energy: 0.000 (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: 328 Temperature: 0.950000 Total energy: -239.802916 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -239.802916 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -239.880013 (E_RNA) where: Base-Base interactions energy: -159.985 where: short stacking energy: -58.512 Base-Backbone interact. energy: -1.599 local terms energy: -78.296586 where: bonds (distance) C4'-P energy: -15.562 bonds (distance) P-C4' energy: -13.381 flat angles C4'-P-C4' energy: -15.713 flat angles P-C4'-P energy: -14.219 tors. eta vs tors. theta energy: -19.422 Dist. restrs. and SS energy: 0.077 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 328 Temperature: 1.000000 Total energy: -232.725589 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -232.725589 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -232.948608 (E_RNA) where: Base-Base interactions energy: -159.895 where: short stacking energy: -71.039 Base-Backbone interact. energy: -0.016 local terms energy: -73.037902 where: bonds (distance) C4'-P energy: -14.604 bonds (distance) P-C4' energy: -12.779 flat angles C4'-P-C4' energy: -14.910 flat angles P-C4'-P energy: -12.465 tors. eta vs tors. theta energy: -18.281 Dist. restrs. and SS energy: 0.223 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 328 Temperature: 1.050000 Total energy: -211.288552 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -211.288552 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -211.310005 (E_RNA) where: Base-Base interactions energy: -132.500 where: short stacking energy: -63.112 Base-Backbone interact. energy: -1.412 local terms energy: -77.398016 where: bonds (distance) C4'-P energy: -13.936 bonds (distance) P-C4' energy: -17.885 flat angles C4'-P-C4' energy: -15.077 flat angles P-C4'-P energy: -12.573 tors. eta vs tors. theta energy: -17.926 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: 4 ===================================== Write number: 328 Temperature: 1.100000 Total energy: -215.284414 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -215.284414 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -215.294000 (E_RNA) where: Base-Base interactions energy: -144.806 where: short stacking energy: -74.822 Base-Backbone interact. energy: -0.015 local terms energy: -70.472353 where: bonds (distance) C4'-P energy: -14.860 bonds (distance) P-C4' energy: -13.824 flat angles C4'-P-C4' energy: -15.259 flat angles P-C4'-P energy: -9.150 tors. eta vs tors. theta energy: -17.380 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: 7 ===================================== Write number: 328 Temperature: 1.150000 Total energy: -210.056516 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -210.056516 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -210.301138 (E_RNA) where: Base-Base interactions energy: -149.349 where: short stacking energy: -68.789 Base-Backbone interact. energy: -0.003 local terms energy: -60.948668 where: bonds (distance) C4'-P energy: -9.854 bonds (distance) P-C4' energy: -12.165 flat angles C4'-P-C4' energy: -13.346 flat angles P-C4'-P energy: -8.023 tors. eta vs tors. theta energy: -17.560 Dist. restrs. and SS energy: 0.245 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 328 Temperature: 1.200000 Total energy: -155.758881 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -155.758881 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -155.758881 (E_RNA) where: Base-Base interactions energy: -90.701 where: short stacking energy: -37.834 Base-Backbone interact. energy: -0.395 local terms energy: -64.663022 where: bonds (distance) C4'-P energy: -15.466 bonds (distance) P-C4' energy: -13.389 flat angles C4'-P-C4' energy: -17.107 flat angles P-C4'-P energy: -8.651 tors. eta vs tors. theta energy: -10.050 Dist. restrs. and SS energy: 0.000 (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: 328 Temperature: 1.250000 Total energy: -168.396291 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -168.396291 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -168.621146 (E_RNA) where: Base-Base interactions energy: -92.828 where: short stacking energy: -48.659 Base-Backbone interact. energy: -2.187 local terms energy: -73.606792 where: bonds (distance) C4'-P energy: -16.247 bonds (distance) P-C4' energy: -14.520 flat angles C4'-P-C4' energy: -15.117 flat angles P-C4'-P energy: -14.082 tors. eta vs tors. theta energy: -13.641 Dist. restrs. and SS energy: 0.225 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 328 Temperature: 1.300000 Total energy: -161.877933 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -161.877933 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -161.900052 (E_RNA) where: Base-Base interactions energy: -92.988 where: short stacking energy: -49.197 Base-Backbone interact. energy: -0.260 local terms energy: -68.652426 where: bonds (distance) C4'-P energy: -17.125 bonds (distance) P-C4' energy: -15.815 flat angles C4'-P-C4' energy: -16.018 flat angles P-C4'-P energy: -1.062 tors. eta vs tors. theta energy: -18.634 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: 10, replica: 5 ===================================== Write number: 328 Temperature: 1.350000 Total energy: -147.965220 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -147.965220 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -147.980437 (E_RNA) where: Base-Base interactions energy: -95.842 where: short stacking energy: -46.793 Base-Backbone interact. energy: -0.097 local terms energy: -52.041004 where: bonds (distance) C4'-P energy: -13.597 bonds (distance) P-C4' energy: -7.396 flat angles C4'-P-C4' energy: -13.777 flat angles P-C4'-P energy: -8.401 tors. eta vs tors. theta energy: -8.870 Dist. restrs. and SS energy: 0.015 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 329 Temperature: 0.900000 Total energy: -234.274083 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -234.274083 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -234.380593 (E_RNA) where: Base-Base interactions energy: -147.274 where: short stacking energy: -71.839 Base-Backbone interact. energy: -0.770 local terms energy: -86.335797 where: bonds (distance) C4'-P energy: -16.043 bonds (distance) P-C4' energy: -17.583 flat angles C4'-P-C4' energy: -17.332 flat angles P-C4'-P energy: -11.768 tors. eta vs tors. theta energy: -23.610 Dist. restrs. and SS energy: 0.107 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 329 Temperature: 0.950000 Total energy: -242.368759 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -242.368759 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -242.412483 (E_RNA) where: Base-Base interactions energy: -161.497 where: short stacking energy: -66.811 Base-Backbone interact. energy: -0.302 local terms energy: -80.613830 where: bonds (distance) C4'-P energy: -16.941 bonds (distance) P-C4' energy: -12.929 flat angles C4'-P-C4' energy: -16.324 flat angles P-C4'-P energy: -12.855 tors. eta vs tors. theta energy: -21.565 Dist. restrs. and SS energy: 0.044 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 329 Temperature: 1.000000 Total energy: -221.077429 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -221.077429 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -221.248855 (E_RNA) where: Base-Base interactions energy: -145.059 where: short stacking energy: -74.356 Base-Backbone interact. energy: -0.342 local terms energy: -75.847615 where: bonds (distance) C4'-P energy: -14.553 bonds (distance) P-C4' energy: -15.479 flat angles C4'-P-C4' energy: -14.316 flat angles P-C4'-P energy: -13.330 tors. eta vs tors. theta energy: -18.169 Dist. restrs. and SS energy: 0.171 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 329 Temperature: 1.050000 Total energy: -214.318139 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -214.318139 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -214.333578 (E_RNA) where: Base-Base interactions energy: -137.350 where: short stacking energy: -76.871 Base-Backbone interact. energy: 0.353 local terms energy: -77.336989 where: bonds (distance) C4'-P energy: -12.625 bonds (distance) P-C4' energy: -16.364 flat angles C4'-P-C4' energy: -15.539 flat angles P-C4'-P energy: -13.026 tors. eta vs tors. theta energy: -19.784 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: 2 ===================================== Write number: 329 Temperature: 1.100000 Total energy: -209.318559 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -209.318559 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -209.356373 (E_RNA) where: Base-Base interactions energy: -131.606 where: short stacking energy: -61.780 Base-Backbone interact. energy: -0.177 local terms energy: -77.573488 where: bonds (distance) C4'-P energy: -13.597 bonds (distance) P-C4' energy: -16.262 flat angles C4'-P-C4' energy: -17.378 flat angles P-C4'-P energy: -13.424 tors. eta vs tors. theta energy: -16.912 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: 1 ===================================== Write number: 329 Temperature: 1.150000 Total energy: -172.371804 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -172.371804 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -172.371804 (E_RNA) where: Base-Base interactions energy: -108.987 where: short stacking energy: -44.210 Base-Backbone interact. energy: -0.038 local terms energy: -63.346534 where: bonds (distance) C4'-P energy: -13.807 bonds (distance) P-C4' energy: -11.333 flat angles C4'-P-C4' energy: -15.272 flat angles P-C4'-P energy: -11.122 tors. eta vs tors. theta energy: -11.812 Dist. restrs. and SS energy: 0.000 (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: 329 Temperature: 1.200000 Total energy: -205.111699 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -205.111699 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -205.262216 (E_RNA) where: Base-Base interactions energy: -134.006 where: short stacking energy: -59.187 Base-Backbone interact. energy: -0.585 local terms energy: -70.671632 where: bonds (distance) C4'-P energy: -11.933 bonds (distance) P-C4' energy: -16.590 flat angles C4'-P-C4' energy: -12.777 flat angles P-C4'-P energy: -12.023 tors. eta vs tors. theta energy: -17.350 Dist. restrs. and SS energy: 0.151 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 329 Temperature: 1.250000 Total energy: -170.434676 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -170.434676 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -170.496442 (E_RNA) where: Base-Base interactions energy: -102.459 where: short stacking energy: -43.190 Base-Backbone interact. energy: -0.066 local terms energy: -67.971089 where: bonds (distance) C4'-P energy: -13.997 bonds (distance) P-C4' energy: -16.927 flat angles C4'-P-C4' energy: -12.868 flat angles P-C4'-P energy: -11.818 tors. eta vs tors. theta energy: -12.361 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: 9, replica: 10 ===================================== Write number: 329 Temperature: 1.300000 Total energy: -151.218667 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -151.218667 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -151.322738 (E_RNA) where: Base-Base interactions energy: -91.549 where: short stacking energy: -36.042 Base-Backbone interact. energy: -0.223 local terms energy: -59.550162 where: bonds (distance) C4'-P energy: -15.111 bonds (distance) P-C4' energy: -14.212 flat angles C4'-P-C4' energy: -16.045 flat angles P-C4'-P energy: -8.105 tors. eta vs tors. theta energy: -6.076 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: 329 Temperature: 1.350000 Total energy: -166.727161 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -166.727161 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -166.727161 (E_RNA) where: Base-Base interactions energy: -101.689 where: short stacking energy: -48.651 Base-Backbone interact. energy: -2.123 local terms energy: -62.914933 where: bonds (distance) C4'-P energy: -14.996 bonds (distance) P-C4' energy: -13.327 flat angles C4'-P-C4' energy: -12.131 flat angles P-C4'-P energy: -11.753 tors. eta vs tors. theta energy: -10.708 Dist. restrs. and SS energy: 0.000 (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: 330 Temperature: 0.900000 Total energy: -247.727763 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -247.727763 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -247.883887 (E_RNA) where: Base-Base interactions energy: -160.476 where: short stacking energy: -72.376 Base-Backbone interact. energy: -0.122 local terms energy: -87.286124 where: bonds (distance) C4'-P energy: -14.959 bonds (distance) P-C4' energy: -18.128 flat angles C4'-P-C4' energy: -17.947 flat angles P-C4'-P energy: -14.428 tors. eta vs tors. theta energy: -21.823 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: 330 Temperature: 0.950000 Total energy: -231.103767 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -231.103767 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -231.130532 (E_RNA) where: Base-Base interactions energy: -147.755 where: short stacking energy: -78.932 Base-Backbone interact. energy: -0.623 local terms energy: -82.752357 where: bonds (distance) C4'-P energy: -12.869 bonds (distance) P-C4' energy: -17.850 flat angles C4'-P-C4' energy: -16.802 flat angles P-C4'-P energy: -12.509 tors. eta vs tors. theta energy: -22.723 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: 9 ===================================== Write number: 330 Temperature: 1.000000 Total energy: -224.916315 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -224.916315 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -225.778984 (E_RNA) where: Base-Base interactions energy: -147.924 where: short stacking energy: -66.659 Base-Backbone interact. energy: -0.017 local terms energy: -77.838448 where: bonds (distance) C4'-P energy: -11.092 bonds (distance) P-C4' energy: -17.372 flat angles C4'-P-C4' energy: -17.616 flat angles P-C4'-P energy: -12.030 tors. eta vs tors. theta energy: -19.728 Dist. restrs. and SS energy: 0.863 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 330 Temperature: 1.050000 Total energy: -200.478504 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -200.478504 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -200.650882 (E_RNA) where: Base-Base interactions energy: -132.445 where: short stacking energy: -64.384 Base-Backbone interact. energy: 1.921 local terms energy: -70.126547 where: bonds (distance) C4'-P energy: -6.844 bonds (distance) P-C4' energy: -15.420 flat angles C4'-P-C4' energy: -16.461 flat angles P-C4'-P energy: -12.923 tors. eta vs tors. theta energy: -18.479 Dist. restrs. and SS energy: 0.172 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 330 Temperature: 1.100000 Total energy: -218.249300 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -218.249300 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -219.041191 (E_RNA) where: Base-Base interactions energy: -148.142 where: short stacking energy: -58.254 Base-Backbone interact. energy: -0.097 local terms energy: -70.801819 where: bonds (distance) C4'-P energy: -16.027 bonds (distance) P-C4' energy: -16.012 flat angles C4'-P-C4' energy: -16.412 flat angles P-C4'-P energy: -6.579 tors. eta vs tors. theta energy: -15.772 Dist. restrs. and SS energy: 0.792 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 330 Temperature: 1.150000 Total energy: -186.883838 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -186.883838 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -187.242739 (E_RNA) where: Base-Base interactions energy: -120.487 where: short stacking energy: -55.496 Base-Backbone interact. energy: -0.005 local terms energy: -66.750816 where: bonds (distance) C4'-P energy: -9.117 bonds (distance) P-C4' energy: -7.057 flat angles C4'-P-C4' energy: -19.007 flat angles P-C4'-P energy: -12.339 tors. eta vs tors. theta energy: -19.231 Dist. restrs. and SS energy: 0.359 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 330 Temperature: 1.200000 Total energy: -194.343992 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -194.343992 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -194.693269 (E_RNA) where: Base-Base interactions energy: -137.139 where: short stacking energy: -48.451 Base-Backbone interact. energy: -0.365 local terms energy: -57.188349 where: bonds (distance) C4'-P energy: -13.302 bonds (distance) P-C4' energy: -11.160 flat angles C4'-P-C4' energy: -12.855 flat angles P-C4'-P energy: -7.438 tors. eta vs tors. theta energy: -12.435 Dist. restrs. and SS energy: 0.349 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 330 Temperature: 1.250000 Total energy: -192.759165 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -192.759165 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -193.077927 (E_RNA) where: Base-Base interactions energy: -122.515 where: short stacking energy: -61.637 Base-Backbone interact. energy: -0.004 local terms energy: -70.558655 where: bonds (distance) C4'-P energy: -12.015 bonds (distance) P-C4' energy: -17.762 flat angles C4'-P-C4' energy: -15.824 flat angles P-C4'-P energy: -7.089 tors. eta vs tors. theta energy: -17.868 Dist. restrs. and SS energy: 0.319 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 330 Temperature: 1.300000 Total energy: -160.989823 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -160.989823 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -161.199564 (E_RNA) where: Base-Base interactions energy: -99.364 where: short stacking energy: -47.774 Base-Backbone interact. energy: 0.221 local terms energy: -62.056682 where: bonds (distance) C4'-P energy: -11.701 bonds (distance) P-C4' energy: -14.387 flat angles C4'-P-C4' energy: -13.076 flat angles P-C4'-P energy: -8.451 tors. eta vs tors. theta energy: -14.442 Dist. restrs. and SS energy: 0.210 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 330 Temperature: 1.350000 Total energy: -146.517557 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -146.517557 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -146.971705 (E_RNA) where: Base-Base interactions energy: -92.250 where: short stacking energy: -44.526 Base-Backbone interact. energy: -0.217 local terms energy: -54.504357 where: bonds (distance) C4'-P energy: -17.065 bonds (distance) P-C4' energy: -15.772 flat angles C4'-P-C4' energy: -8.787 flat angles P-C4'-P energy: -7.092 tors. eta vs tors. theta energy: -5.788 Dist. restrs. and SS energy: 0.454 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 331 Temperature: 0.900000 Total energy: -247.542649 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -247.542649 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -247.591737 (E_RNA) where: Base-Base interactions energy: -163.152 where: short stacking energy: -75.126 Base-Backbone interact. energy: -0.102 local terms energy: -84.337896 where: bonds (distance) C4'-P energy: -14.933 bonds (distance) P-C4' energy: -16.642 flat angles C4'-P-C4' energy: -17.883 flat angles P-C4'-P energy: -12.052 tors. eta vs tors. theta energy: -22.827 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: 331 Temperature: 0.950000 Total energy: -244.631283 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -244.631283 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -244.897043 (E_RNA) where: Base-Base interactions energy: -170.839 where: short stacking energy: -72.192 Base-Backbone interact. energy: -0.903 local terms energy: -73.154338 where: bonds (distance) C4'-P energy: -14.814 bonds (distance) P-C4' energy: -12.356 flat angles C4'-P-C4' energy: -16.268 flat angles P-C4'-P energy: -7.391 tors. eta vs tors. theta energy: -22.326 Dist. restrs. and SS energy: 0.266 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 331 Temperature: 1.000000 Total energy: -215.168294 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -215.168294 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -215.334951 (E_RNA) where: Base-Base interactions energy: -144.516 where: short stacking energy: -68.926 Base-Backbone interact. energy: -0.049 local terms energy: -70.770191 where: bonds (distance) C4'-P energy: -13.050 bonds (distance) P-C4' energy: -12.463 flat angles C4'-P-C4' energy: -17.312 flat angles P-C4'-P energy: -7.087 tors. eta vs tors. theta energy: -20.857 Dist. restrs. and SS energy: 0.167 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 331 Temperature: 1.050000 Total energy: -224.913365 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -224.913365 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -225.392112 (E_RNA) where: Base-Base interactions energy: -155.740 where: short stacking energy: -73.858 Base-Backbone interact. energy: -0.112 local terms energy: -69.539788 where: bonds (distance) C4'-P energy: -13.430 bonds (distance) P-C4' energy: -12.384 flat angles C4'-P-C4' energy: -15.242 flat angles P-C4'-P energy: -8.634 tors. eta vs tors. theta energy: -19.850 Dist. restrs. and SS energy: 0.479 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 331 Temperature: 1.100000 Total energy: -201.545772 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -201.545772 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -201.547519 (E_RNA) where: Base-Base interactions energy: -129.440 where: short stacking energy: -63.513 Base-Backbone interact. energy: -0.282 local terms energy: -71.825495 where: bonds (distance) C4'-P energy: -17.331 bonds (distance) P-C4' energy: -11.074 flat angles C4'-P-C4' energy: -15.667 flat angles P-C4'-P energy: -12.447 tors. eta vs tors. theta energy: -15.307 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: 6 ===================================== Write number: 331 Temperature: 1.150000 Total energy: -204.283565 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -204.283565 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -204.505362 (E_RNA) where: Base-Base interactions energy: -137.686 where: short stacking energy: -59.126 Base-Backbone interact. energy: -0.228 local terms energy: -66.591532 where: bonds (distance) C4'-P energy: -14.507 bonds (distance) P-C4' energy: -13.475 flat angles C4'-P-C4' energy: -16.429 flat angles P-C4'-P energy: -8.058 tors. eta vs tors. theta energy: -14.122 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: 1 ===================================== Write number: 331 Temperature: 1.200000 Total energy: -183.295838 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -183.295838 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -183.295838 (E_RNA) where: Base-Base interactions energy: -112.602 where: short stacking energy: -49.921 Base-Backbone interact. energy: -0.276 local terms energy: -70.417258 where: bonds (distance) C4'-P energy: -10.658 bonds (distance) P-C4' energy: -16.430 flat angles C4'-P-C4' energy: -16.261 flat angles P-C4'-P energy: -14.748 tors. eta vs tors. theta energy: -12.320 Dist. restrs. and SS energy: 0.000 (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: 331 Temperature: 1.250000 Total energy: -158.467642 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -158.467642 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -158.531160 (E_RNA) where: Base-Base interactions energy: -98.898 where: short stacking energy: -41.280 Base-Backbone interact. energy: -0.193 local terms energy: -59.440018 where: bonds (distance) C4'-P energy: -13.432 bonds (distance) P-C4' energy: -15.842 flat angles C4'-P-C4' energy: -11.290 flat angles P-C4'-P energy: -8.668 tors. eta vs tors. theta energy: -10.208 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: 9, replica: 7 ===================================== Write number: 331 Temperature: 1.300000 Total energy: -164.916426 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -164.916426 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -165.353541 (E_RNA) where: Base-Base interactions energy: -105.639 where: short stacking energy: -57.845 Base-Backbone interact. energy: -1.341 local terms energy: -58.373484 where: bonds (distance) C4'-P energy: -9.853 bonds (distance) P-C4' energy: -15.509 flat angles C4'-P-C4' energy: -9.435 flat angles P-C4'-P energy: -9.530 tors. eta vs tors. theta energy: -14.046 Dist. restrs. and SS energy: 0.437 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 331 Temperature: 1.350000 Total energy: -158.983360 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -158.983360 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -159.072911 (E_RNA) where: Base-Base interactions energy: -97.966 where: short stacking energy: -43.552 Base-Backbone interact. energy: -0.356 local terms energy: -60.750874 where: bonds (distance) C4'-P energy: -16.097 bonds (distance) P-C4' energy: -14.300 flat angles C4'-P-C4' energy: -10.671 flat angles P-C4'-P energy: -9.598 tors. eta vs tors. theta energy: -10.085 Dist. restrs. and SS energy: 0.090 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 332 Temperature: 0.900000 Total energy: -243.462392 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -243.462392 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -244.239301 (E_RNA) where: Base-Base interactions energy: -161.337 where: short stacking energy: -73.471 Base-Backbone interact. energy: 1.365 local terms energy: -84.266465 where: bonds (distance) C4'-P energy: -16.257 bonds (distance) P-C4' energy: -16.970 flat angles C4'-P-C4' energy: -16.619 flat angles P-C4'-P energy: -12.343 tors. eta vs tors. theta energy: -22.077 Dist. restrs. and SS energy: 0.777 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 332 Temperature: 0.950000 Total energy: -236.714265 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -236.714265 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -237.036236 (E_RNA) where: Base-Base interactions energy: -157.865 where: short stacking energy: -66.479 Base-Backbone interact. energy: -0.910 local terms energy: -78.260858 where: bonds (distance) C4'-P energy: -13.737 bonds (distance) P-C4' energy: -15.333 flat angles C4'-P-C4' energy: -16.725 flat angles P-C4'-P energy: -13.966 tors. eta vs tors. theta energy: -18.501 Dist. restrs. and SS energy: 0.322 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 332 Temperature: 1.000000 Total energy: -227.554294 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -227.554294 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -227.554294 (E_RNA) where: Base-Base interactions energy: -143.613 where: short stacking energy: -75.575 Base-Backbone interact. energy: 2.781 local terms energy: -86.722166 where: bonds (distance) C4'-P energy: -15.778 bonds (distance) P-C4' energy: -14.410 flat angles C4'-P-C4' energy: -17.244 flat angles P-C4'-P energy: -14.435 tors. eta vs tors. theta energy: -24.855 Dist. restrs. and SS energy: 0.000 (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: 332 Temperature: 1.050000 Total energy: -232.967385 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -232.967385 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -233.681839 (E_RNA) where: Base-Base interactions energy: -154.609 where: short stacking energy: -60.074 Base-Backbone interact. energy: -0.725 local terms energy: -78.348201 where: bonds (distance) C4'-P energy: -18.200 bonds (distance) P-C4' energy: -12.800 flat angles C4'-P-C4' energy: -14.849 flat angles P-C4'-P energy: -13.416 tors. eta vs tors. theta energy: -19.083 Dist. restrs. and SS energy: 0.714 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 332 Temperature: 1.100000 Total energy: -197.374488 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -197.374488 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -197.548442 (E_RNA) where: Base-Base interactions energy: -124.312 where: short stacking energy: -60.156 Base-Backbone interact. energy: -0.002 local terms energy: -73.234833 where: bonds (distance) C4'-P energy: -15.410 bonds (distance) P-C4' energy: -17.022 flat angles C4'-P-C4' energy: -16.336 flat angles P-C4'-P energy: -7.512 tors. eta vs tors. theta energy: -16.954 Dist. restrs. and SS energy: 0.174 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 332 Temperature: 1.150000 Total energy: -200.243860 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -200.243860 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -200.284669 (E_RNA) where: Base-Base interactions energy: -133.170 where: short stacking energy: -66.168 Base-Backbone interact. energy: -0.167 local terms energy: -66.947933 where: bonds (distance) C4'-P energy: -15.001 bonds (distance) P-C4' energy: -12.034 flat angles C4'-P-C4' energy: -12.117 flat angles P-C4'-P energy: -9.187 tors. eta vs tors. theta energy: -18.609 Dist. restrs. and SS energy: 0.041 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 332 Temperature: 1.200000 Total energy: -197.345662 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -197.345662 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -197.434913 (E_RNA) where: Base-Base interactions energy: -131.248 where: short stacking energy: -59.860 Base-Backbone interact. energy: 0.215 local terms energy: -66.402077 where: bonds (distance) C4'-P energy: -15.588 bonds (distance) P-C4' energy: -10.700 flat angles C4'-P-C4' energy: -17.203 flat angles P-C4'-P energy: -11.476 tors. eta vs tors. theta energy: -11.435 Dist. restrs. and SS energy: 0.089 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 332 Temperature: 1.250000 Total energy: -147.665913 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -147.665913 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -147.667788 (E_RNA) where: Base-Base interactions energy: -92.026 where: short stacking energy: -40.264 Base-Backbone interact. energy: -0.332 local terms energy: -55.309164 where: bonds (distance) C4'-P energy: -11.886 bonds (distance) P-C4' energy: -10.770 flat angles C4'-P-C4' energy: -17.263 flat angles P-C4'-P energy: -7.484 tors. eta vs tors. theta energy: -7.906 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: 9, replica: 10 ===================================== Write number: 332 Temperature: 1.300000 Total energy: -166.900741 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -166.900741 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -166.974890 (E_RNA) where: Base-Base interactions energy: -98.452 where: short stacking energy: -41.141 Base-Backbone interact. energy: -0.904 local terms energy: -67.618840 where: bonds (distance) C4'-P energy: -14.266 bonds (distance) P-C4' energy: -17.576 flat angles C4'-P-C4' energy: -13.460 flat angles P-C4'-P energy: -12.237 tors. eta vs tors. theta energy: -10.079 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: 10, replica: 7 ===================================== Write number: 332 Temperature: 1.350000 Total energy: -162.048985 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -162.048985 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -162.120634 (E_RNA) where: Base-Base interactions energy: -107.519 where: short stacking energy: -41.917 Base-Backbone interact. energy: -0.135 local terms energy: -54.466355 where: bonds (distance) C4'-P energy: -11.159 bonds (distance) P-C4' energy: -15.103 flat angles C4'-P-C4' energy: -12.173 flat angles P-C4'-P energy: -7.419 tors. eta vs tors. theta energy: -8.613 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: 1, replica: 3 ===================================== Write number: 333 Temperature: 0.900000 Total energy: -248.536448 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -248.536448 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -248.875494 (E_RNA) where: Base-Base interactions energy: -166.200 where: short stacking energy: -79.824 Base-Backbone interact. energy: -0.002 local terms energy: -82.674181 where: bonds (distance) C4'-P energy: -11.162 bonds (distance) P-C4' energy: -16.304 flat angles C4'-P-C4' energy: -17.739 flat angles P-C4'-P energy: -13.143 tors. eta vs tors. theta energy: -24.326 Dist. restrs. and SS energy: 0.339 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 333 Temperature: 0.950000 Total energy: -233.580817 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -233.580817 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -233.715527 (E_RNA) where: Base-Base interactions energy: -151.437 where: short stacking energy: -72.225 Base-Backbone interact. energy: -0.330 local terms energy: -81.948742 where: bonds (distance) C4'-P energy: -16.647 bonds (distance) P-C4' energy: -14.895 flat angles C4'-P-C4' energy: -16.441 flat angles P-C4'-P energy: -10.682 tors. eta vs tors. theta energy: -23.283 Dist. restrs. and SS energy: 0.135 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 333 Temperature: 1.000000 Total energy: -231.371040 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -231.371040 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -231.414972 (E_RNA) where: Base-Base interactions energy: -151.944 where: short stacking energy: -69.461 Base-Backbone interact. energy: -0.245 local terms energy: -79.225964 where: bonds (distance) C4'-P energy: -15.431 bonds (distance) P-C4' energy: -17.932 flat angles C4'-P-C4' energy: -15.986 flat angles P-C4'-P energy: -11.159 tors. eta vs tors. theta energy: -18.719 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: 333 Temperature: 1.050000 Total energy: -222.395619 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -222.395619 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -222.491739 (E_RNA) where: Base-Base interactions energy: -146.359 where: short stacking energy: -58.158 Base-Backbone interact. energy: -0.227 local terms energy: -75.905421 where: bonds (distance) C4'-P energy: -15.697 bonds (distance) P-C4' energy: -14.735 flat angles C4'-P-C4' energy: -16.112 flat angles P-C4'-P energy: -13.510 tors. eta vs tors. theta energy: -15.851 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: 5, replica: 6 ===================================== Write number: 333 Temperature: 1.100000 Total energy: -210.829700 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -210.829700 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -211.239069 (E_RNA) where: Base-Base interactions energy: -141.416 where: short stacking energy: -58.351 Base-Backbone interact. energy: -0.322 local terms energy: -69.502017 where: bonds (distance) C4'-P energy: -14.589 bonds (distance) P-C4' energy: -14.129 flat angles C4'-P-C4' energy: -14.952 flat angles P-C4'-P energy: -9.925 tors. eta vs tors. theta energy: -15.907 Dist. restrs. and SS energy: 0.409 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 333 Temperature: 1.150000 Total energy: -178.053273 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -178.053273 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -178.070626 (E_RNA) where: Base-Base interactions energy: -110.293 where: short stacking energy: -49.342 Base-Backbone interact. energy: -0.698 local terms energy: -67.080240 where: bonds (distance) C4'-P energy: -13.696 bonds (distance) P-C4' energy: -15.037 flat angles C4'-P-C4' energy: -9.704 flat angles P-C4'-P energy: -11.256 tors. eta vs tors. theta energy: -17.386 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: 333 Temperature: 1.200000 Total energy: -172.852465 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -172.852465 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -172.934179 (E_RNA) where: Base-Base interactions energy: -111.666 where: short stacking energy: -45.249 Base-Backbone interact. energy: -0.242 local terms energy: -61.026548 where: bonds (distance) C4'-P energy: -16.900 bonds (distance) P-C4' energy: -15.457 flat angles C4'-P-C4' energy: -9.766 flat angles P-C4'-P energy: -8.111 tors. eta vs tors. theta energy: -10.794 Dist. restrs. and SS energy: 0.082 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 333 Temperature: 1.250000 Total energy: -161.360860 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -161.360860 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -161.363109 (E_RNA) where: Base-Base interactions energy: -96.132 where: short stacking energy: -44.318 Base-Backbone interact. energy: -0.266 local terms energy: -64.965921 where: bonds (distance) C4'-P energy: -14.537 bonds (distance) P-C4' energy: -13.778 flat angles C4'-P-C4' energy: -16.005 flat angles P-C4'-P energy: -8.418 tors. eta vs tors. theta energy: -12.228 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: 9, replica: 5 ===================================== Write number: 333 Temperature: 1.300000 Total energy: -166.789599 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -166.789599 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -167.031825 (E_RNA) where: Base-Base interactions energy: -99.940 where: short stacking energy: -41.280 Base-Backbone interact. energy: -0.198 local terms energy: -66.893502 where: bonds (distance) C4'-P energy: -14.217 bonds (distance) P-C4' energy: -15.727 flat angles C4'-P-C4' energy: -15.630 flat angles P-C4'-P energy: -9.657 tors. eta vs tors. theta energy: -11.662 Dist. restrs. and SS energy: 0.242 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 333 Temperature: 1.350000 Total energy: -146.927125 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -146.927125 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -147.355796 (E_RNA) where: Base-Base interactions energy: -95.928 where: short stacking energy: -35.981 Base-Backbone interact. energy: -0.583 local terms energy: -50.845157 where: bonds (distance) C4'-P energy: -12.582 bonds (distance) P-C4' energy: -9.384 flat angles C4'-P-C4' energy: -13.498 flat angles P-C4'-P energy: -11.978 tors. eta vs tors. theta energy: -3.402 Dist. restrs. and SS energy: 0.429 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 334 Temperature: 0.900000 Total energy: -237.737638 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -237.737638 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -238.824197 (E_RNA) where: Base-Base interactions energy: -158.383 where: short stacking energy: -72.800 Base-Backbone interact. energy: -0.674 local terms energy: -79.767292 where: bonds (distance) C4'-P energy: -16.139 bonds (distance) P-C4' energy: -13.805 flat angles C4'-P-C4' energy: -17.205 flat angles P-C4'-P energy: -11.115 tors. eta vs tors. theta energy: -21.503 Dist. restrs. and SS energy: 1.087 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 334 Temperature: 0.950000 Total energy: -244.044910 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -244.044910 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -244.932157 (E_RNA) where: Base-Base interactions energy: -163.408 where: short stacking energy: -71.436 Base-Backbone interact. energy: -0.731 local terms energy: -80.792974 where: bonds (distance) C4'-P energy: -16.407 bonds (distance) P-C4' energy: -18.203 flat angles C4'-P-C4' energy: -14.846 flat angles P-C4'-P energy: -10.454 tors. eta vs tors. theta energy: -20.882 Dist. restrs. and SS energy: 0.887 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 334 Temperature: 1.000000 Total energy: -214.324926 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -214.324926 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -214.442651 (E_RNA) where: Base-Base interactions energy: -139.561 where: short stacking energy: -67.871 Base-Backbone interact. energy: -2.252 local terms energy: -72.629625 where: bonds (distance) C4'-P energy: -11.460 bonds (distance) P-C4' energy: -15.794 flat angles C4'-P-C4' energy: -14.923 flat angles P-C4'-P energy: -11.721 tors. eta vs tors. theta energy: -18.732 Dist. restrs. and SS energy: 0.118 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 334 Temperature: 1.050000 Total energy: -208.177925 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -208.177925 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -208.331844 (E_RNA) where: Base-Base interactions energy: -138.553 where: short stacking energy: -70.881 Base-Backbone interact. energy: -0.253 local terms energy: -69.525873 where: bonds (distance) C4'-P energy: -11.680 bonds (distance) P-C4' energy: -10.304 flat angles C4'-P-C4' energy: -15.859 flat angles P-C4'-P energy: -10.905 tors. eta vs tors. theta energy: -20.778 Dist. restrs. and SS energy: 0.154 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 334 Temperature: 1.100000 Total energy: -196.739470 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -196.739470 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -196.765104 (E_RNA) where: Base-Base interactions energy: -125.819 where: short stacking energy: -57.065 Base-Backbone interact. energy: -0.284 local terms energy: -70.662196 where: bonds (distance) C4'-P energy: -16.078 bonds (distance) P-C4' energy: -11.440 flat angles C4'-P-C4' energy: -16.143 flat angles P-C4'-P energy: -12.629 tors. eta vs tors. theta energy: -14.372 Dist. restrs. and SS energy: 0.026 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 334 Temperature: 1.150000 Total energy: -203.889693 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -203.889693 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -203.895473 (E_RNA) where: Base-Base interactions energy: -131.031 where: short stacking energy: -55.744 Base-Backbone interact. energy: -0.202 local terms energy: -72.662408 where: bonds (distance) C4'-P energy: -14.420 bonds (distance) P-C4' energy: -16.088 flat angles C4'-P-C4' energy: -20.391 flat angles P-C4'-P energy: -11.351 tors. eta vs tors. theta energy: -10.413 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: 334 Temperature: 1.200000 Total energy: -160.697529 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -160.697529 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -160.699218 (E_RNA) where: Base-Base interactions energy: -91.589 where: short stacking energy: -41.832 Base-Backbone interact. energy: -0.206 local terms energy: -68.904370 where: bonds (distance) C4'-P energy: -15.724 bonds (distance) P-C4' energy: -18.419 flat angles C4'-P-C4' energy: -13.681 flat angles P-C4'-P energy: -10.909 tors. eta vs tors. theta energy: -10.171 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: 10 ===================================== Write number: 334 Temperature: 1.250000 Total energy: -164.939124 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -164.939124 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -165.032438 (E_RNA) where: Base-Base interactions energy: -100.459 where: short stacking energy: -52.229 Base-Backbone interact. energy: -0.017 local terms energy: -64.556111 where: bonds (distance) C4'-P energy: -14.345 bonds (distance) P-C4' energy: -13.490 flat angles C4'-P-C4' energy: -15.328 flat angles P-C4'-P energy: -9.983 tors. eta vs tors. theta energy: -11.410 Dist. restrs. and SS energy: 0.093 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 334 Temperature: 1.300000 Total energy: -156.886313 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -156.886313 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -156.886313 (E_RNA) where: Base-Base interactions energy: -88.445 where: short stacking energy: -36.546 Base-Backbone interact. energy: -0.108 local terms energy: -68.333783 where: bonds (distance) C4'-P energy: -16.010 bonds (distance) P-C4' energy: -15.490 flat angles C4'-P-C4' energy: -16.357 flat angles P-C4'-P energy: -10.579 tors. eta vs tors. theta energy: -9.897 Dist. restrs. and SS energy: 0.000 (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: 334 Temperature: 1.350000 Total energy: -176.861499 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -176.861499 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -177.194663 (E_RNA) where: Base-Base interactions energy: -113.349 where: short stacking energy: -52.549 Base-Backbone interact. energy: -0.709 local terms energy: -63.136532 where: bonds (distance) C4'-P energy: -17.082 bonds (distance) P-C4' energy: -14.586 flat angles C4'-P-C4' energy: -11.708 flat angles P-C4'-P energy: -8.310 tors. eta vs tors. theta energy: -11.451 Dist. restrs. and SS energy: 0.333 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 335 Temperature: 0.900000 Total energy: -251.167986 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -251.167986 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -251.480899 (E_RNA) where: Base-Base interactions energy: -161.335 where: short stacking energy: -74.391 Base-Backbone interact. energy: -0.343 local terms energy: -89.803164 where: bonds (distance) C4'-P energy: -18.378 bonds (distance) P-C4' energy: -17.734 flat angles C4'-P-C4' energy: -17.207 flat angles P-C4'-P energy: -13.590 tors. eta vs tors. theta energy: -22.893 Dist. restrs. and SS energy: 0.313 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 335 Temperature: 0.950000 Total energy: -244.210014 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -244.210014 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -244.952797 (E_RNA) where: Base-Base interactions energy: -161.004 where: short stacking energy: -69.259 Base-Backbone interact. energy: -0.644 local terms energy: -83.304791 where: bonds (distance) C4'-P energy: -17.571 bonds (distance) P-C4' energy: -16.202 flat angles C4'-P-C4' energy: -19.295 flat angles P-C4'-P energy: -10.250 tors. eta vs tors. theta energy: -19.986 Dist. restrs. and SS energy: 0.743 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 335 Temperature: 1.000000 Total energy: -216.962689 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -216.962689 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -217.042844 (E_RNA) where: Base-Base interactions energy: -138.903 where: short stacking energy: -70.588 Base-Backbone interact. energy: -0.132 local terms energy: -78.008038 where: bonds (distance) C4'-P energy: -14.086 bonds (distance) P-C4' energy: -15.980 flat angles C4'-P-C4' energy: -13.989 flat angles P-C4'-P energy: -12.282 tors. eta vs tors. theta energy: -21.671 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: 4, replica: 1 ===================================== Write number: 335 Temperature: 1.050000 Total energy: -237.512562 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -237.512562 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -237.599778 (E_RNA) where: Base-Base interactions energy: -162.674 where: short stacking energy: -71.102 Base-Backbone interact. energy: -0.725 local terms energy: -74.201062 where: bonds (distance) C4'-P energy: -12.305 bonds (distance) P-C4' energy: -16.583 flat angles C4'-P-C4' energy: -16.708 flat angles P-C4'-P energy: -9.233 tors. eta vs tors. theta energy: -19.372 Dist. restrs. and SS energy: 0.087 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 335 Temperature: 1.100000 Total energy: -194.118890 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -194.118890 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -194.317877 (E_RNA) where: Base-Base interactions energy: -121.350 where: short stacking energy: -50.845 Base-Backbone interact. energy: -0.648 local terms energy: -72.319602 where: bonds (distance) C4'-P energy: -10.707 bonds (distance) P-C4' energy: -15.788 flat angles C4'-P-C4' energy: -17.410 flat angles P-C4'-P energy: -15.007 tors. eta vs tors. theta energy: -13.408 Dist. restrs. and SS energy: 0.199 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 335 Temperature: 1.150000 Total energy: -187.085074 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -187.085074 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -187.136941 (E_RNA) where: Base-Base interactions energy: -117.721 where: short stacking energy: -57.957 Base-Backbone interact. energy: -0.074 local terms energy: -69.342292 where: bonds (distance) C4'-P energy: -9.302 bonds (distance) P-C4' energy: -17.302 flat angles C4'-P-C4' energy: -16.380 flat angles P-C4'-P energy: -10.932 tors. eta vs tors. theta energy: -15.427 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: 7, replica: 4 ===================================== Write number: 335 Temperature: 1.200000 Total energy: -176.448599 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -176.448599 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -176.448599 (E_RNA) where: Base-Base interactions energy: -114.980 where: short stacking energy: -42.684 Base-Backbone interact. energy: 1.232 local terms energy: -62.700484 where: bonds (distance) C4'-P energy: -13.224 bonds (distance) P-C4' energy: -12.262 flat angles C4'-P-C4' energy: -13.537 flat angles P-C4'-P energy: -11.586 tors. eta vs tors. theta energy: -12.092 Dist. restrs. and SS energy: -0.000 (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: 335 Temperature: 1.250000 Total energy: -158.962444 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -158.962444 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -158.975408 (E_RNA) where: Base-Base interactions energy: -105.149 where: short stacking energy: -48.005 Base-Backbone interact. energy: -0.636 local terms energy: -53.190163 where: bonds (distance) C4'-P energy: -7.200 bonds (distance) P-C4' energy: -14.543 flat angles C4'-P-C4' energy: -15.181 flat angles P-C4'-P energy: -9.073 tors. eta vs tors. theta energy: -7.193 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: 10 ===================================== Write number: 335 Temperature: 1.300000 Total energy: -163.262148 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -163.262148 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -163.301968 (E_RNA) where: Base-Base interactions energy: -103.547 where: short stacking energy: -50.420 Base-Backbone interact. energy: 0.539 local terms energy: -60.294561 where: bonds (distance) C4'-P energy: -14.167 bonds (distance) P-C4' energy: -13.086 flat angles C4'-P-C4' energy: -10.961 flat angles P-C4'-P energy: -7.348 tors. eta vs tors. theta energy: -14.733 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: 5 ===================================== Write number: 335 Temperature: 1.350000 Total energy: -151.107818 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -151.107818 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -151.180146 (E_RNA) where: Base-Base interactions energy: -96.260 where: short stacking energy: -42.738 Base-Backbone interact. energy: -1.217 local terms energy: -53.703106 where: bonds (distance) C4'-P energy: -12.464 bonds (distance) P-C4' energy: -15.163 flat angles C4'-P-C4' energy: -14.416 flat angles P-C4'-P energy: -4.660 tors. eta vs tors. theta energy: -6.999 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: 1, replica: 8 ===================================== Write number: 336 Temperature: 0.900000 Total energy: -247.424465 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -247.424465 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -247.936259 (E_RNA) where: Base-Base interactions energy: -162.618 where: short stacking energy: -73.742 Base-Backbone interact. energy: -1.145 local terms energy: -84.173226 where: bonds (distance) C4'-P energy: -13.389 bonds (distance) P-C4' energy: -17.672 flat angles C4'-P-C4' energy: -16.274 flat angles P-C4'-P energy: -11.890 tors. eta vs tors. theta energy: -24.948 Dist. restrs. and SS energy: 0.512 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 336 Temperature: 0.950000 Total energy: -239.885724 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -239.885724 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -240.540901 (E_RNA) where: Base-Base interactions energy: -157.175 where: short stacking energy: -69.605 Base-Backbone interact. energy: 0.059 local terms energy: -83.424565 where: bonds (distance) C4'-P energy: -15.464 bonds (distance) P-C4' energy: -17.656 flat angles C4'-P-C4' energy: -17.608 flat angles P-C4'-P energy: -10.224 tors. eta vs tors. theta energy: -22.472 Dist. restrs. and SS energy: 0.655 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 336 Temperature: 1.000000 Total energy: -228.013162 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -228.013162 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -228.741833 (E_RNA) where: Base-Base interactions energy: -156.234 where: short stacking energy: -68.985 Base-Backbone interact. energy: -0.067 local terms energy: -72.440782 where: bonds (distance) C4'-P energy: -10.329 bonds (distance) P-C4' energy: -17.917 flat angles C4'-P-C4' energy: -16.132 flat angles P-C4'-P energy: -9.922 tors. eta vs tors. theta energy: -18.140 Dist. restrs. and SS energy: 0.729 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 336 Temperature: 1.050000 Total energy: -233.593962 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -233.593962 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -234.137679 (E_RNA) where: Base-Base interactions energy: -152.968 where: short stacking energy: -67.037 Base-Backbone interact. energy: -0.230 local terms energy: -80.939761 where: bonds (distance) C4'-P energy: -17.347 bonds (distance) P-C4' energy: -16.646 flat angles C4'-P-C4' energy: -16.299 flat angles P-C4'-P energy: -7.293 tors. eta vs tors. theta energy: -23.355 Dist. restrs. and SS energy: 0.544 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 336 Temperature: 1.100000 Total energy: -205.882071 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -205.882071 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -206.325879 (E_RNA) where: Base-Base interactions energy: -140.374 where: short stacking energy: -67.938 Base-Backbone interact. energy: -0.144 local terms energy: -65.808012 where: bonds (distance) C4'-P energy: -13.629 bonds (distance) P-C4' energy: -14.386 flat angles C4'-P-C4' energy: -12.230 flat angles P-C4'-P energy: -9.840 tors. eta vs tors. theta energy: -15.723 Dist. restrs. and SS energy: 0.444 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 336 Temperature: 1.150000 Total energy: -216.296794 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -216.296794 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -216.381752 (E_RNA) where: Base-Base interactions energy: -140.191 where: short stacking energy: -62.160 Base-Backbone interact. energy: -1.125 local terms energy: -75.065713 where: bonds (distance) C4'-P energy: -13.753 bonds (distance) P-C4' energy: -18.659 flat angles C4'-P-C4' energy: -16.089 flat angles P-C4'-P energy: -9.390 tors. eta vs tors. theta energy: -17.175 Dist. restrs. and SS energy: 0.085 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 336 Temperature: 1.200000 Total energy: -189.866398 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -189.866398 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -190.066318 (E_RNA) where: Base-Base interactions energy: -119.322 where: short stacking energy: -52.701 Base-Backbone interact. energy: -0.793 local terms energy: -69.951842 where: bonds (distance) C4'-P energy: -13.066 bonds (distance) P-C4' energy: -13.912 flat angles C4'-P-C4' energy: -16.968 flat angles P-C4'-P energy: -10.314 tors. eta vs tors. theta energy: -15.692 Dist. restrs. and SS energy: 0.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 336 Temperature: 1.250000 Total energy: -173.449822 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -173.449822 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -173.449822 (E_RNA) where: Base-Base interactions energy: -113.811 where: short stacking energy: -50.680 Base-Backbone interact. energy: -0.103 local terms energy: -59.536195 where: bonds (distance) C4'-P energy: -11.018 bonds (distance) P-C4' energy: -11.605 flat angles C4'-P-C4' energy: -13.133 flat angles P-C4'-P energy: -12.894 tors. eta vs tors. theta energy: -10.887 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: 9, replica: 5 ===================================== Write number: 336 Temperature: 1.300000 Total energy: -158.772627 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -158.772627 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -158.856912 (E_RNA) where: Base-Base interactions energy: -104.756 where: short stacking energy: -52.162 Base-Backbone interact. energy: 0.481 local terms energy: -54.581336 where: bonds (distance) C4'-P energy: -9.257 bonds (distance) P-C4' energy: -7.795 flat angles C4'-P-C4' energy: -15.261 flat angles P-C4'-P energy: -10.578 tors. eta vs tors. theta energy: -11.691 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: 10, replica: 10 ===================================== Write number: 336 Temperature: 1.350000 Total energy: -159.484966 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -159.484966 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -159.507824 (E_RNA) where: Base-Base interactions energy: -108.021 where: short stacking energy: -48.249 Base-Backbone interact. energy: -0.118 local terms energy: -51.368426 where: bonds (distance) C4'-P energy: -15.521 bonds (distance) P-C4' energy: -12.118 flat angles C4'-P-C4' energy: -11.307 flat angles P-C4'-P energy: -2.634 tors. eta vs tors. theta energy: -9.788 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: 8 ===================================== Write number: 337 Temperature: 0.900000 Total energy: -243.194311 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -243.194311 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -243.218143 (E_RNA) where: Base-Base interactions energy: -158.076 where: short stacking energy: -81.377 Base-Backbone interact. energy: -0.180 local terms energy: -84.962638 where: bonds (distance) C4'-P energy: -13.340 bonds (distance) P-C4' energy: -15.694 flat angles C4'-P-C4' energy: -19.077 flat angles P-C4'-P energy: -11.931 tors. eta vs tors. theta energy: -24.921 Dist. restrs. and SS energy: 0.024 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 337 Temperature: 0.950000 Total energy: -243.761436 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -243.761436 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -244.110417 (E_RNA) where: Base-Base interactions energy: -163.949 where: short stacking energy: -75.557 Base-Backbone interact. energy: -0.005 local terms energy: -80.156031 where: bonds (distance) C4'-P energy: -14.817 bonds (distance) P-C4' energy: -12.253 flat angles C4'-P-C4' energy: -16.519 flat angles P-C4'-P energy: -11.481 tors. eta vs tors. theta energy: -25.086 Dist. restrs. and SS energy: 0.349 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 337 Temperature: 1.000000 Total energy: -233.427604 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -233.427604 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -233.761637 (E_RNA) where: Base-Base interactions energy: -155.610 where: short stacking energy: -69.118 Base-Backbone interact. energy: -0.142 local terms energy: -78.009901 where: bonds (distance) C4'-P energy: -11.837 bonds (distance) P-C4' energy: -16.080 flat angles C4'-P-C4' energy: -17.907 flat angles P-C4'-P energy: -11.515 tors. eta vs tors. theta energy: -20.671 Dist. restrs. and SS energy: 0.334 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 337 Temperature: 1.050000 Total energy: -227.681107 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -227.681107 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -227.915460 (E_RNA) where: Base-Base interactions energy: -152.939 where: short stacking energy: -71.278 Base-Backbone interact. energy: -0.055 local terms energy: -74.921991 where: bonds (distance) C4'-P energy: -13.165 bonds (distance) P-C4' energy: -14.432 flat angles C4'-P-C4' energy: -16.421 flat angles P-C4'-P energy: -7.819 tors. eta vs tors. theta energy: -23.084 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: 337 Temperature: 1.100000 Total energy: -199.265849 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -199.265849 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -199.265849 (E_RNA) where: Base-Base interactions energy: -132.149 where: short stacking energy: -57.438 Base-Backbone interact. energy: -0.113 local terms energy: -67.004041 where: bonds (distance) C4'-P energy: -10.984 bonds (distance) P-C4' energy: -14.534 flat angles C4'-P-C4' energy: -16.360 flat angles P-C4'-P energy: -8.793 tors. eta vs tors. theta energy: -16.333 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 337 Temperature: 1.150000 Total energy: -214.244524 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -214.244524 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -214.611358 (E_RNA) where: Base-Base interactions energy: -144.971 where: short stacking energy: -63.648 Base-Backbone interact. energy: -0.157 local terms energy: -69.483528 where: bonds (distance) C4'-P energy: -7.477 bonds (distance) P-C4' energy: -15.452 flat angles C4'-P-C4' energy: -17.111 flat angles P-C4'-P energy: -10.027 tors. eta vs tors. theta energy: -19.416 Dist. restrs. and SS energy: 0.367 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 337 Temperature: 1.200000 Total energy: -195.828356 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -195.828356 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -196.358310 (E_RNA) where: Base-Base interactions energy: -130.634 where: short stacking energy: -53.833 Base-Backbone interact. energy: -0.104 local terms energy: -65.620474 where: bonds (distance) C4'-P energy: -14.089 bonds (distance) P-C4' energy: -12.514 flat angles C4'-P-C4' energy: -14.424 flat angles P-C4'-P energy: -7.709 tors. eta vs tors. theta energy: -16.885 Dist. restrs. and SS energy: 0.530 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 337 Temperature: 1.250000 Total energy: -155.373457 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -155.373457 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -155.714147 (E_RNA) where: Base-Base interactions energy: -105.931 where: short stacking energy: -44.629 Base-Backbone interact. energy: -0.623 local terms energy: -49.160101 where: bonds (distance) C4'-P energy: -9.191 bonds (distance) P-C4' energy: -13.869 flat angles C4'-P-C4' energy: -12.246 flat angles P-C4'-P energy: -5.224 tors. eta vs tors. theta energy: -8.630 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: 9, replica: 7 ===================================== Write number: 337 Temperature: 1.300000 Total energy: -160.385197 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -160.385197 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -160.591337 (E_RNA) where: Base-Base interactions energy: -105.674 where: short stacking energy: -53.479 Base-Backbone interact. energy: -0.333 local terms energy: -54.583897 where: bonds (distance) C4'-P energy: -12.594 bonds (distance) P-C4' energy: -8.163 flat angles C4'-P-C4' energy: -12.724 flat angles P-C4'-P energy: -10.584 tors. eta vs tors. theta energy: -10.520 Dist. restrs. and SS energy: 0.206 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 337 Temperature: 1.350000 Total energy: -157.244690 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -157.244690 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -157.280558 (E_RNA) where: Base-Base interactions energy: -101.437 where: short stacking energy: -50.346 Base-Backbone interact. energy: -0.130 local terms energy: -55.713746 where: bonds (distance) C4'-P energy: -9.369 bonds (distance) P-C4' energy: -18.594 flat angles C4'-P-C4' energy: -14.489 flat angles P-C4'-P energy: -6.382 tors. eta vs tors. theta energy: -6.880 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: 1, replica: 8 ===================================== Write number: 338 Temperature: 0.900000 Total energy: -245.231638 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -245.231638 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -245.550394 (E_RNA) where: Base-Base interactions energy: -156.501 where: short stacking energy: -68.331 Base-Backbone interact. energy: -0.177 local terms energy: -88.872543 where: bonds (distance) C4'-P energy: -16.684 bonds (distance) P-C4' energy: -14.669 flat angles C4'-P-C4' energy: -19.525 flat angles P-C4'-P energy: -13.938 tors. eta vs tors. theta energy: -24.056 Dist. restrs. and SS energy: 0.319 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 338 Temperature: 0.950000 Total energy: -240.096902 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -240.096902 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -240.465709 (E_RNA) where: Base-Base interactions energy: -162.382 where: short stacking energy: -70.946 Base-Backbone interact. energy: -0.099 local terms energy: -77.984884 where: bonds (distance) C4'-P energy: -12.171 bonds (distance) P-C4' energy: -19.017 flat angles C4'-P-C4' energy: -15.924 flat angles P-C4'-P energy: -9.564 tors. eta vs tors. theta energy: -21.309 Dist. restrs. and SS energy: 0.369 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 338 Temperature: 1.000000 Total energy: -243.555773 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -243.555773 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -243.939684 (E_RNA) where: Base-Base interactions energy: -167.095 where: short stacking energy: -69.417 Base-Backbone interact. energy: -0.004 local terms energy: -76.840655 where: bonds (distance) C4'-P energy: -13.786 bonds (distance) P-C4' energy: -14.546 flat angles C4'-P-C4' energy: -18.517 flat angles P-C4'-P energy: -8.578 tors. eta vs tors. theta energy: -21.415 Dist. restrs. and SS energy: 0.384 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 338 Temperature: 1.050000 Total energy: -230.319957 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -230.319957 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -230.854612 (E_RNA) where: Base-Base interactions energy: -157.145 where: short stacking energy: -66.387 Base-Backbone interact. energy: -0.638 local terms energy: -73.072432 where: bonds (distance) C4'-P energy: -12.997 bonds (distance) P-C4' energy: -14.588 flat angles C4'-P-C4' energy: -16.680 flat angles P-C4'-P energy: -11.782 tors. eta vs tors. theta energy: -17.025 Dist. restrs. and SS energy: 0.535 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 338 Temperature: 1.100000 Total energy: -219.578879 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -219.578879 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -220.055830 (E_RNA) where: Base-Base interactions energy: -143.866 where: short stacking energy: -73.566 Base-Backbone interact. energy: -1.280 local terms energy: -74.909274 where: bonds (distance) C4'-P energy: -13.054 bonds (distance) P-C4' energy: -14.660 flat angles C4'-P-C4' energy: -13.615 flat angles P-C4'-P energy: -11.905 tors. eta vs tors. theta energy: -21.675 Dist. restrs. and SS energy: 0.477 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 338 Temperature: 1.150000 Total energy: -194.941360 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -194.941360 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -194.978258 (E_RNA) where: Base-Base interactions energy: -128.206 where: short stacking energy: -57.133 Base-Backbone interact. energy: -0.404 local terms energy: -66.367989 where: bonds (distance) C4'-P energy: -13.381 bonds (distance) P-C4' energy: -16.654 flat angles C4'-P-C4' energy: -12.262 flat angles P-C4'-P energy: -8.570 tors. eta vs tors. theta energy: -15.500 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: 2 ===================================== Write number: 338 Temperature: 1.200000 Total energy: -189.730689 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -189.730689 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -189.730689 (E_RNA) where: Base-Base interactions energy: -115.412 where: short stacking energy: -52.780 Base-Backbone interact. energy: -0.021 local terms energy: -74.298209 where: bonds (distance) C4'-P energy: -14.991 bonds (distance) P-C4' energy: -14.135 flat angles C4'-P-C4' energy: -16.973 flat angles P-C4'-P energy: -12.499 tors. eta vs tors. theta energy: -15.700 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 338 Temperature: 1.250000 Total energy: -158.982082 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -158.982082 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -159.127912 (E_RNA) where: Base-Base interactions energy: -96.429 where: short stacking energy: -51.173 Base-Backbone interact. energy: -0.195 local terms energy: -62.503434 where: bonds (distance) C4'-P energy: -17.579 bonds (distance) P-C4' energy: -7.327 flat angles C4'-P-C4' energy: -16.277 flat angles P-C4'-P energy: -10.788 tors. eta vs tors. theta energy: -10.532 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: 9, replica: 10 ===================================== Write number: 338 Temperature: 1.300000 Total energy: -161.426765 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -161.426765 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -161.626792 (E_RNA) where: Base-Base interactions energy: -99.480 where: short stacking energy: -45.958 Base-Backbone interact. energy: -0.114 local terms energy: -62.032815 where: bonds (distance) C4'-P energy: -12.937 bonds (distance) P-C4' energy: -13.596 flat angles C4'-P-C4' energy: -15.721 flat angles P-C4'-P energy: -7.525 tors. eta vs tors. theta energy: -12.254 Dist. restrs. and SS energy: 0.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 338 Temperature: 1.350000 Total energy: -171.449042 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -171.449042 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -171.449042 (E_RNA) where: Base-Base interactions energy: -118.939 where: short stacking energy: -52.411 Base-Backbone interact. energy: -0.087 local terms energy: -52.423178 where: bonds (distance) C4'-P energy: -10.268 bonds (distance) P-C4' energy: -14.913 flat angles C4'-P-C4' energy: -12.209 flat angles P-C4'-P energy: -4.087 tors. eta vs tors. theta energy: -10.946 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: 1, replica: 8 ===================================== Write number: 339 Temperature: 0.900000 Total energy: -240.993005 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -240.993005 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -241.431976 (E_RNA) where: Base-Base interactions energy: -163.592 where: short stacking energy: -72.179 Base-Backbone interact. energy: -1.085 local terms energy: -76.755613 where: bonds (distance) C4'-P energy: -13.223 bonds (distance) P-C4' energy: -17.089 flat angles C4'-P-C4' energy: -17.528 flat angles P-C4'-P energy: -11.076 tors. eta vs tors. theta energy: -17.839 Dist. restrs. and SS energy: 0.439 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 339 Temperature: 0.950000 Total energy: -238.483977 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -238.483977 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -238.751545 (E_RNA) where: Base-Base interactions energy: -156.515 where: short stacking energy: -63.373 Base-Backbone interact. energy: -0.107 local terms energy: -82.130218 where: bonds (distance) C4'-P energy: -16.642 bonds (distance) P-C4' energy: -16.667 flat angles C4'-P-C4' energy: -17.069 flat angles P-C4'-P energy: -11.398 tors. eta vs tors. theta energy: -20.355 Dist. restrs. and SS energy: 0.268 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 339 Temperature: 1.000000 Total energy: -239.934125 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -239.934125 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -240.194772 (E_RNA) where: Base-Base interactions energy: -159.916 where: short stacking energy: -65.672 Base-Backbone interact. energy: -0.577 local terms energy: -79.702065 where: bonds (distance) C4'-P energy: -16.060 bonds (distance) P-C4' energy: -16.752 flat angles C4'-P-C4' energy: -14.619 flat angles P-C4'-P energy: -11.064 tors. eta vs tors. theta energy: -21.208 Dist. restrs. and SS energy: 0.261 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 339 Temperature: 1.050000 Total energy: -236.420255 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -236.420255 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -236.843415 (E_RNA) where: Base-Base interactions energy: -154.639 where: short stacking energy: -68.259 Base-Backbone interact. energy: -0.415 local terms energy: -81.789507 where: bonds (distance) C4'-P energy: -15.943 bonds (distance) P-C4' energy: -14.977 flat angles C4'-P-C4' energy: -16.924 flat angles P-C4'-P energy: -12.725 tors. eta vs tors. theta energy: -21.221 Dist. restrs. and SS energy: 0.423 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 339 Temperature: 1.100000 Total energy: -221.433457 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -221.433457 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -221.700920 (E_RNA) where: Base-Base interactions energy: -151.711 where: short stacking energy: -65.515 Base-Backbone interact. energy: -0.001 local terms energy: -69.988677 where: bonds (distance) C4'-P energy: -11.212 bonds (distance) P-C4' energy: -11.250 flat angles C4'-P-C4' energy: -16.487 flat angles P-C4'-P energy: -12.005 tors. eta vs tors. theta energy: -19.035 Dist. restrs. and SS energy: 0.267 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 339 Temperature: 1.150000 Total energy: -215.044858 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -215.044858 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -215.325491 (E_RNA) where: Base-Base interactions energy: -145.433 where: short stacking energy: -64.835 Base-Backbone interact. energy: -0.261 local terms energy: -69.631617 where: bonds (distance) C4'-P energy: -13.464 bonds (distance) P-C4' energy: -14.172 flat angles C4'-P-C4' energy: -16.557 flat angles P-C4'-P energy: -9.546 tors. eta vs tors. theta energy: -15.893 Dist. restrs. and SS energy: 0.281 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 339 Temperature: 1.200000 Total energy: -164.314366 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -164.314366 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -164.321509 (E_RNA) where: Base-Base interactions energy: -110.980 where: short stacking energy: -48.927 Base-Backbone interact. energy: 2.326 local terms energy: -55.667564 where: bonds (distance) C4'-P energy: -13.248 bonds (distance) P-C4' energy: -13.118 flat angles C4'-P-C4' energy: -11.706 flat angles P-C4'-P energy: -7.080 tors. eta vs tors. theta energy: -10.516 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: 339 Temperature: 1.250000 Total energy: -169.498651 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -169.498651 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -169.671264 (E_RNA) where: Base-Base interactions energy: -106.902 where: short stacking energy: -53.324 Base-Backbone interact. energy: -0.091 local terms energy: -62.678334 where: bonds (distance) C4'-P energy: -14.399 bonds (distance) P-C4' energy: -11.529 flat angles C4'-P-C4' energy: -15.810 flat angles P-C4'-P energy: -9.254 tors. eta vs tors. theta energy: -11.686 Dist. restrs. and SS energy: 0.173 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 339 Temperature: 1.300000 Total energy: -156.140916 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -156.140916 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -156.217601 (E_RNA) where: Base-Base interactions energy: -98.427 where: short stacking energy: -46.388 Base-Backbone interact. energy: -0.175 local terms energy: -57.615011 where: bonds (distance) C4'-P energy: -11.279 bonds (distance) P-C4' energy: -18.186 flat angles C4'-P-C4' energy: -9.801 flat angles P-C4'-P energy: -8.742 tors. eta vs tors. theta energy: -9.606 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: 7 ===================================== Write number: 339 Temperature: 1.350000 Total energy: -168.795833 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -168.795833 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -168.835797 (E_RNA) where: Base-Base interactions energy: -104.138 where: short stacking energy: -51.554 Base-Backbone interact. energy: -0.155 local terms energy: -64.542852 where: bonds (distance) C4'-P energy: -9.630 bonds (distance) P-C4' energy: -19.098 flat angles C4'-P-C4' energy: -17.040 flat angles P-C4'-P energy: -6.347 tors. eta vs tors. theta energy: -12.428 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: 1, replica: 1 ===================================== Write number: 340 Temperature: 0.900000 Total energy: -242.932480 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -242.932480 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -243.299523 (E_RNA) where: Base-Base interactions energy: -157.861 where: short stacking energy: -74.787 Base-Backbone interact. energy: -0.232 local terms energy: -85.206274 where: bonds (distance) C4'-P energy: -15.720 bonds (distance) P-C4' energy: -16.634 flat angles C4'-P-C4' energy: -17.789 flat angles P-C4'-P energy: -13.538 tors. eta vs tors. theta energy: -21.524 Dist. restrs. and SS energy: 0.367 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 340 Temperature: 0.950000 Total energy: -237.936152 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -237.936152 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -238.571323 (E_RNA) where: Base-Base interactions energy: -161.614 where: short stacking energy: -73.570 Base-Backbone interact. energy: -0.506 local terms energy: -76.451979 where: bonds (distance) C4'-P energy: -12.201 bonds (distance) P-C4' energy: -16.671 flat angles C4'-P-C4' energy: -17.522 flat angles P-C4'-P energy: -10.323 tors. eta vs tors. theta energy: -19.735 Dist. restrs. and SS energy: 0.635 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 340 Temperature: 1.000000 Total energy: -229.477384 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -229.477384 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -229.723759 (E_RNA) where: Base-Base interactions energy: -154.301 where: short stacking energy: -68.304 Base-Backbone interact. energy: -0.123 local terms energy: -75.299485 where: bonds (distance) C4'-P energy: -13.642 bonds (distance) P-C4' energy: -16.239 flat angles C4'-P-C4' energy: -16.127 flat angles P-C4'-P energy: -11.389 tors. eta vs tors. theta energy: -17.903 Dist. restrs. and SS energy: 0.246 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 340 Temperature: 1.050000 Total energy: -226.884179 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -226.884179 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -226.965015 (E_RNA) where: Base-Base interactions energy: -154.781 where: short stacking energy: -69.902 Base-Backbone interact. energy: 1.185 local terms energy: -73.369173 where: bonds (distance) C4'-P energy: -14.781 bonds (distance) P-C4' energy: -13.964 flat angles C4'-P-C4' energy: -14.085 flat angles P-C4'-P energy: -9.226 tors. eta vs tors. theta energy: -21.314 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: 9 ===================================== Write number: 340 Temperature: 1.100000 Total energy: -227.203653 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -227.203653 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -227.566325 (E_RNA) where: Base-Base interactions energy: -152.650 where: short stacking energy: -65.608 Base-Backbone interact. energy: -0.080 local terms energy: -74.837203 where: bonds (distance) C4'-P energy: -14.395 bonds (distance) P-C4' energy: -15.867 flat angles C4'-P-C4' energy: -14.618 flat angles P-C4'-P energy: -11.427 tors. eta vs tors. theta energy: -18.530 Dist. restrs. and SS energy: 0.363 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 340 Temperature: 1.150000 Total energy: -190.602345 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -190.602345 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -190.793718 (E_RNA) where: Base-Base interactions energy: -117.212 where: short stacking energy: -52.101 Base-Backbone interact. energy: -0.224 local terms energy: -73.357510 where: bonds (distance) C4'-P energy: -12.600 bonds (distance) P-C4' energy: -18.287 flat angles C4'-P-C4' energy: -15.848 flat angles P-C4'-P energy: -11.857 tors. eta vs tors. theta energy: -14.765 Dist. restrs. and SS energy: 0.191 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 340 Temperature: 1.200000 Total energy: -206.087082 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -206.087082 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -206.772493 (E_RNA) where: Base-Base interactions energy: -132.929 where: short stacking energy: -53.277 Base-Backbone interact. energy: -0.148 local terms energy: -73.696044 where: bonds (distance) C4'-P energy: -17.189 bonds (distance) P-C4' energy: -14.832 flat angles C4'-P-C4' energy: -15.033 flat angles P-C4'-P energy: -5.416 tors. eta vs tors. theta energy: -21.226 Dist. restrs. and SS energy: 0.685 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 340 Temperature: 1.250000 Total energy: -175.657296 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -175.657296 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -175.910973 (E_RNA) where: Base-Base interactions energy: -110.417 where: short stacking energy: -53.117 Base-Backbone interact. energy: -0.156 local terms energy: -65.338034 where: bonds (distance) C4'-P energy: -12.358 bonds (distance) P-C4' energy: -13.540 flat angles C4'-P-C4' energy: -14.175 flat angles P-C4'-P energy: -9.429 tors. eta vs tors. theta energy: -15.837 Dist. restrs. and SS energy: 0.254 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 340 Temperature: 1.300000 Total energy: -169.730631 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -169.730631 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -169.818067 (E_RNA) where: Base-Base interactions energy: -112.734 where: short stacking energy: -52.412 Base-Backbone interact. energy: -0.341 local terms energy: -56.743178 where: bonds (distance) C4'-P energy: -9.974 bonds (distance) P-C4' energy: -11.618 flat angles C4'-P-C4' energy: -15.058 flat angles P-C4'-P energy: -5.559 tors. eta vs tors. theta energy: -14.535 Dist. restrs. and SS energy: 0.087 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 340 Temperature: 1.350000 Total energy: -155.971401 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -155.971401 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -156.166955 (E_RNA) where: Base-Base interactions energy: -93.606 where: short stacking energy: -43.713 Base-Backbone interact. energy: 0.621 local terms energy: -63.181189 where: bonds (distance) C4'-P energy: -17.410 bonds (distance) P-C4' energy: -12.298 flat angles C4'-P-C4' energy: -18.313 flat angles P-C4'-P energy: -11.574 tors. eta vs tors. theta energy: -3.585 Dist. restrs. and SS energy: 0.196 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 341 Temperature: 0.900000 Total energy: -247.735252 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -247.735252 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -248.666951 (E_RNA) where: Base-Base interactions energy: -162.543 where: short stacking energy: -71.631 Base-Backbone interact. energy: -1.520 local terms energy: -84.603451 where: bonds (distance) C4'-P energy: -14.805 bonds (distance) P-C4' energy: -15.307 flat angles C4'-P-C4' energy: -19.602 flat angles P-C4'-P energy: -13.513 tors. eta vs tors. theta energy: -21.376 Dist. restrs. and SS energy: 0.932 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 341 Temperature: 0.950000 Total energy: -241.200574 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -241.200574 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -241.625844 (E_RNA) where: Base-Base interactions energy: -160.064 where: short stacking energy: -70.560 Base-Backbone interact. energy: -0.119 local terms energy: -81.442125 where: bonds (distance) C4'-P energy: -17.385 bonds (distance) P-C4' energy: -16.837 flat angles C4'-P-C4' energy: -15.226 flat angles P-C4'-P energy: -10.613 tors. eta vs tors. theta energy: -21.381 Dist. restrs. and SS energy: 0.425 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 341 Temperature: 1.000000 Total energy: -239.975808 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -239.975808 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -240.505038 (E_RNA) where: Base-Base interactions energy: -165.859 where: short stacking energy: -73.145 Base-Backbone interact. energy: -0.095 local terms energy: -74.551360 where: bonds (distance) C4'-P energy: -13.755 bonds (distance) P-C4' energy: -10.599 flat angles C4'-P-C4' energy: -18.507 flat angles P-C4'-P energy: -9.827 tors. eta vs tors. theta energy: -21.864 Dist. restrs. and SS energy: 0.529 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 341 Temperature: 1.050000 Total energy: -215.868906 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -215.868906 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -215.968807 (E_RNA) where: Base-Base interactions energy: -144.569 where: short stacking energy: -59.933 Base-Backbone interact. energy: -0.835 local terms energy: -70.564075 where: bonds (distance) C4'-P energy: -12.615 bonds (distance) P-C4' energy: -11.371 flat angles C4'-P-C4' energy: -17.266 flat angles P-C4'-P energy: -12.241 tors. eta vs tors. theta energy: -17.072 Dist. restrs. and SS energy: 0.100 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 341 Temperature: 1.100000 Total energy: -218.130827 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -218.130827 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -218.223774 (E_RNA) where: Base-Base interactions energy: -144.904 where: short stacking energy: -55.626 Base-Backbone interact. energy: -0.014 local terms energy: -73.305903 where: bonds (distance) C4'-P energy: -15.496 bonds (distance) P-C4' energy: -15.314 flat angles C4'-P-C4' energy: -14.884 flat angles P-C4'-P energy: -9.387 tors. eta vs tors. theta energy: -18.225 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: 2 ===================================== Write number: 341 Temperature: 1.150000 Total energy: -214.645123 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -214.645123 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -214.763957 (E_RNA) where: Base-Base interactions energy: -143.578 where: short stacking energy: -61.076 Base-Backbone interact. energy: -0.013 local terms energy: -71.173062 where: bonds (distance) C4'-P energy: -12.591 bonds (distance) P-C4' energy: -13.203 flat angles C4'-P-C4' energy: -13.434 flat angles P-C4'-P energy: -11.946 tors. eta vs tors. theta energy: -19.998 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: 7, replica: 6 ===================================== Write number: 341 Temperature: 1.200000 Total energy: -176.608989 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -176.608989 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -176.760224 (E_RNA) where: Base-Base interactions energy: -117.595 where: short stacking energy: -47.794 Base-Backbone interact. energy: 1.204 local terms energy: -60.368759 where: bonds (distance) C4'-P energy: -14.360 bonds (distance) P-C4' energy: -12.817 flat angles C4'-P-C4' energy: -13.777 flat angles P-C4'-P energy: -9.880 tors. eta vs tors. theta energy: -9.535 Dist. restrs. and SS energy: 0.151 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 341 Temperature: 1.250000 Total energy: -170.022425 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -170.022425 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -170.130174 (E_RNA) where: Base-Base interactions energy: -96.128 where: short stacking energy: -47.068 Base-Backbone interact. energy: -1.366 local terms energy: -72.636288 where: bonds (distance) C4'-P energy: -15.008 bonds (distance) P-C4' energy: -16.959 flat angles C4'-P-C4' energy: -18.637 flat angles P-C4'-P energy: -12.924 tors. eta vs tors. theta energy: -9.108 Dist. restrs. and SS energy: 0.108 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 341 Temperature: 1.300000 Total energy: -167.969174 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -167.969174 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -167.976251 (E_RNA) where: Base-Base interactions energy: -112.404 where: short stacking energy: -52.700 Base-Backbone interact. energy: -0.288 local terms energy: -55.284402 where: bonds (distance) C4'-P energy: -14.300 bonds (distance) P-C4' energy: -6.381 flat angles C4'-P-C4' energy: -11.436 flat angles P-C4'-P energy: -9.907 tors. eta vs tors. theta energy: -13.260 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: 5 ===================================== Write number: 341 Temperature: 1.350000 Total energy: -153.079224 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -153.079224 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -153.311097 (E_RNA) where: Base-Base interactions energy: -95.615 where: short stacking energy: -32.838 Base-Backbone interact. energy: -0.072 local terms energy: -57.624014 where: bonds (distance) C4'-P energy: -15.190 bonds (distance) P-C4' energy: -14.381 flat angles C4'-P-C4' energy: -14.592 flat angles P-C4'-P energy: -6.816 tors. eta vs tors. theta energy: -6.645 Dist. restrs. and SS energy: 0.232 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 342 Temperature: 0.900000 Total energy: -243.028227 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -243.028227 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -243.201956 (E_RNA) where: Base-Base interactions energy: -160.963 where: short stacking energy: -69.814 Base-Backbone interact. energy: -0.988 local terms energy: -81.251060 where: bonds (distance) C4'-P energy: -17.037 bonds (distance) P-C4' energy: -14.548 flat angles C4'-P-C4' energy: -17.109 flat angles P-C4'-P energy: -8.565 tors. eta vs tors. theta energy: -23.992 Dist. restrs. and SS energy: 0.174 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 342 Temperature: 0.950000 Total energy: -241.044028 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -241.044028 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -241.490638 (E_RNA) where: Base-Base interactions energy: -161.053 where: short stacking energy: -70.211 Base-Backbone interact. energy: -0.617 local terms energy: -79.820387 where: bonds (distance) C4'-P energy: -15.355 bonds (distance) P-C4' energy: -15.905 flat angles C4'-P-C4' energy: -14.413 flat angles P-C4'-P energy: -12.578 tors. eta vs tors. theta energy: -21.569 Dist. restrs. and SS energy: 0.447 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 342 Temperature: 1.000000 Total energy: -237.711866 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -237.711866 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -237.818717 (E_RNA) where: Base-Base interactions energy: -154.840 where: short stacking energy: -74.307 Base-Backbone interact. energy: -0.355 local terms energy: -82.624094 where: bonds (distance) C4'-P energy: -16.858 bonds (distance) P-C4' energy: -14.849 flat angles C4'-P-C4' energy: -16.519 flat angles P-C4'-P energy: -12.101 tors. eta vs tors. theta energy: -22.297 Dist. restrs. and SS energy: 0.107 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 342 Temperature: 1.050000 Total energy: -221.078410 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -221.078410 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -221.078410 (E_RNA) where: Base-Base interactions energy: -146.609 where: short stacking energy: -69.828 Base-Backbone interact. energy: -0.213 local terms energy: -74.256513 where: bonds (distance) C4'-P energy: -14.694 bonds (distance) P-C4' energy: -13.718 flat angles C4'-P-C4' energy: -13.164 flat angles P-C4'-P energy: -10.774 tors. eta vs tors. theta energy: -21.907 Dist. restrs. and SS energy: 0.000 (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: 342 Temperature: 1.100000 Total energy: -228.101274 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -228.101274 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -228.503537 (E_RNA) where: Base-Base interactions energy: -148.843 where: short stacking energy: -60.719 Base-Backbone interact. energy: -0.893 local terms energy: -78.767352 where: bonds (distance) C4'-P energy: -17.509 bonds (distance) P-C4' energy: -12.330 flat angles C4'-P-C4' energy: -16.975 flat angles P-C4'-P energy: -9.795 tors. eta vs tors. theta energy: -22.159 Dist. restrs. and SS energy: 0.402 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 342 Temperature: 1.150000 Total energy: -209.543539 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -209.543539 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -210.014258 (E_RNA) where: Base-Base interactions energy: -141.072 where: short stacking energy: -51.743 Base-Backbone interact. energy: -0.110 local terms energy: -68.832902 where: bonds (distance) C4'-P energy: -14.152 bonds (distance) P-C4' energy: -11.879 flat angles C4'-P-C4' energy: -15.219 flat angles P-C4'-P energy: -10.285 tors. eta vs tors. theta energy: -17.298 Dist. restrs. and SS energy: 0.471 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 342 Temperature: 1.200000 Total energy: -186.847855 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -186.847855 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -186.974394 (E_RNA) where: Base-Base interactions energy: -120.537 where: short stacking energy: -63.103 Base-Backbone interact. energy: -0.056 local terms energy: -66.381228 where: bonds (distance) C4'-P energy: -10.126 bonds (distance) P-C4' energy: -15.973 flat angles C4'-P-C4' energy: -13.754 flat angles P-C4'-P energy: -14.600 tors. eta vs tors. theta energy: -11.928 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: 8, replica: 6 ===================================== Write number: 342 Temperature: 1.250000 Total energy: -182.834253 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -182.834253 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -182.858568 (E_RNA) where: Base-Base interactions energy: -119.961 where: short stacking energy: -64.398 Base-Backbone interact. energy: -0.226 local terms energy: -62.671896 where: bonds (distance) C4'-P energy: -13.117 bonds (distance) P-C4' energy: -12.818 flat angles C4'-P-C4' energy: -14.205 flat angles P-C4'-P energy: -6.761 tors. eta vs tors. theta energy: -15.770 Dist. restrs. and SS energy: 0.024 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 342 Temperature: 1.300000 Total energy: -158.017593 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -158.017593 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -158.067974 (E_RNA) where: Base-Base interactions energy: -101.072 where: short stacking energy: -41.406 Base-Backbone interact. energy: -0.410 local terms energy: -56.585871 where: bonds (distance) C4'-P energy: -12.989 bonds (distance) P-C4' energy: -15.125 flat angles C4'-P-C4' energy: -14.824 flat angles P-C4'-P energy: -7.799 tors. eta vs tors. theta energy: -5.849 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: 10, replica: 10 ===================================== Write number: 342 Temperature: 1.350000 Total energy: -155.512653 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -155.512653 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -155.699606 (E_RNA) where: Base-Base interactions energy: -105.020 where: short stacking energy: -46.072 Base-Backbone interact. energy: -0.584 local terms energy: -50.095291 where: bonds (distance) C4'-P energy: -9.436 bonds (distance) P-C4' energy: -11.123 flat angles C4'-P-C4' energy: -11.981 flat angles P-C4'-P energy: -6.276 tors. eta vs tors. theta energy: -11.279 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: 343 Temperature: 0.900000 Total energy: -238.951674 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -238.951674 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -238.999039 (E_RNA) where: Base-Base interactions energy: -165.308 where: short stacking energy: -71.729 Base-Backbone interact. energy: -0.121 local terms energy: -73.570656 where: bonds (distance) C4'-P energy: -14.711 bonds (distance) P-C4' energy: -13.393 flat angles C4'-P-C4' energy: -14.445 flat angles P-C4'-P energy: -10.383 tors. eta vs tors. theta energy: -20.638 Dist. restrs. and SS energy: 0.047 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 343 Temperature: 0.950000 Total energy: -242.684148 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -242.684148 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -242.686073 (E_RNA) where: Base-Base interactions energy: -161.941 where: short stacking energy: -69.225 Base-Backbone interact. energy: 0.232 local terms energy: -80.976211 where: bonds (distance) C4'-P energy: -14.880 bonds (distance) P-C4' energy: -16.080 flat angles C4'-P-C4' energy: -14.716 flat angles P-C4'-P energy: -12.270 tors. eta vs tors. theta energy: -23.031 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: 343 Temperature: 1.000000 Total energy: -236.314168 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -236.314168 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -236.980981 (E_RNA) where: Base-Base interactions energy: -158.567 where: short stacking energy: -71.248 Base-Backbone interact. energy: -0.005 local terms energy: -78.408981 where: bonds (distance) C4'-P energy: -14.979 bonds (distance) P-C4' energy: -14.515 flat angles C4'-P-C4' energy: -16.326 flat angles P-C4'-P energy: -10.483 tors. eta vs tors. theta energy: -22.106 Dist. restrs. and SS energy: 0.667 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 343 Temperature: 1.050000 Total energy: -224.105384 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -224.105384 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -224.551225 (E_RNA) where: Base-Base interactions energy: -143.793 where: short stacking energy: -64.455 Base-Backbone interact. energy: -1.970 local terms energy: -78.787804 where: bonds (distance) C4'-P energy: -17.636 bonds (distance) P-C4' energy: -15.279 flat angles C4'-P-C4' energy: -14.748 flat angles P-C4'-P energy: -11.749 tors. eta vs tors. theta energy: -19.376 Dist. restrs. and SS energy: 0.446 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 343 Temperature: 1.100000 Total energy: -207.078641 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -207.078641 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -207.087853 (E_RNA) where: Base-Base interactions energy: -127.875 where: short stacking energy: -61.647 Base-Backbone interact. energy: -0.113 local terms energy: -79.100553 where: bonds (distance) C4'-P energy: -15.749 bonds (distance) P-C4' energy: -18.962 flat angles C4'-P-C4' energy: -15.984 flat angles P-C4'-P energy: -7.933 tors. eta vs tors. theta energy: -20.472 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: 6, replica: 7 ===================================== Write number: 343 Temperature: 1.150000 Total energy: -192.765473 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -192.765473 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -192.972700 (E_RNA) where: Base-Base interactions energy: -124.156 where: short stacking energy: -53.181 Base-Backbone interact. energy: -0.595 local terms energy: -68.221586 where: bonds (distance) C4'-P energy: -14.209 bonds (distance) P-C4' energy: -15.068 flat angles C4'-P-C4' energy: -13.555 flat angles P-C4'-P energy: -11.398 tors. eta vs tors. theta energy: -13.991 Dist. restrs. and SS energy: 0.207 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 343 Temperature: 1.200000 Total energy: -195.825689 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -195.825689 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -195.862191 (E_RNA) where: Base-Base interactions energy: -121.690 where: short stacking energy: -63.822 Base-Backbone interact. energy: -0.104 local terms energy: -74.067978 where: bonds (distance) C4'-P energy: -13.952 bonds (distance) P-C4' energy: -16.394 flat angles C4'-P-C4' energy: -16.894 flat angles P-C4'-P energy: -9.825 tors. eta vs tors. theta energy: -17.003 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: 8, replica: 5 ===================================== Write number: 343 Temperature: 1.250000 Total energy: -161.130903 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -161.130903 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -161.369967 (E_RNA) where: Base-Base interactions energy: -99.264 where: short stacking energy: -46.474 Base-Backbone interact. energy: -0.020 local terms energy: -62.086228 where: bonds (distance) C4'-P energy: -12.102 bonds (distance) P-C4' energy: -12.181 flat angles C4'-P-C4' energy: -15.526 flat angles P-C4'-P energy: -12.916 tors. eta vs tors. theta energy: -9.360 Dist. restrs. and SS energy: 0.239 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 343 Temperature: 1.300000 Total energy: -166.937414 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -166.937414 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -167.024657 (E_RNA) where: Base-Base interactions energy: -105.640 where: short stacking energy: -41.378 Base-Backbone interact. energy: -0.041 local terms energy: -61.344132 where: bonds (distance) C4'-P energy: -14.896 bonds (distance) P-C4' energy: -16.833 flat angles C4'-P-C4' energy: -14.608 flat angles P-C4'-P energy: -10.949 tors. eta vs tors. theta energy: -4.059 Dist. restrs. and SS energy: 0.087 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 343 Temperature: 1.350000 Total energy: -160.066413 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -160.066413 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -160.382414 (E_RNA) where: Base-Base interactions energy: -100.026 where: short stacking energy: -49.935 Base-Backbone interact. energy: -0.210 local terms energy: -60.145784 where: bonds (distance) C4'-P energy: -9.961 bonds (distance) P-C4' energy: -12.632 flat angles C4'-P-C4' energy: -15.388 flat angles P-C4'-P energy: -10.595 tors. eta vs tors. theta energy: -11.569 Dist. restrs. and SS energy: 0.316 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 344 Temperature: 0.900000 Total energy: -246.251293 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -246.251293 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -246.466250 (E_RNA) where: Base-Base interactions energy: -169.600 where: short stacking energy: -68.747 Base-Backbone interact. energy: -0.302 local terms energy: -76.564266 where: bonds (distance) C4'-P energy: -13.879 bonds (distance) P-C4' energy: -17.843 flat angles C4'-P-C4' energy: -15.633 flat angles P-C4'-P energy: -7.792 tors. eta vs tors. theta energy: -21.418 Dist. restrs. and SS energy: 0.215 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 344 Temperature: 0.950000 Total energy: -237.912144 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -237.912144 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -238.024518 (E_RNA) where: Base-Base interactions energy: -153.750 where: short stacking energy: -73.084 Base-Backbone interact. energy: -1.302 local terms energy: -82.972580 where: bonds (distance) C4'-P energy: -16.494 bonds (distance) P-C4' energy: -16.883 flat angles C4'-P-C4' energy: -15.895 flat angles P-C4'-P energy: -12.777 tors. eta vs tors. theta energy: -20.924 Dist. restrs. and SS energy: 0.112 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 344 Temperature: 1.000000 Total energy: -236.490454 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -236.490454 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -236.923151 (E_RNA) where: Base-Base interactions energy: -161.951 where: short stacking energy: -71.448 Base-Backbone interact. energy: -0.007 local terms energy: -74.965375 where: bonds (distance) C4'-P energy: -14.677 bonds (distance) P-C4' energy: -14.635 flat angles C4'-P-C4' energy: -15.072 flat angles P-C4'-P energy: -9.995 tors. eta vs tors. theta energy: -20.586 Dist. restrs. and SS energy: 0.433 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 344 Temperature: 1.050000 Total energy: -210.807971 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -210.807971 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -211.249895 (E_RNA) where: Base-Base interactions energy: -140.563 where: short stacking energy: -71.382 Base-Backbone interact. energy: -0.421 local terms energy: -70.265434 where: bonds (distance) C4'-P energy: -13.427 bonds (distance) P-C4' energy: -15.955 flat angles C4'-P-C4' energy: -15.029 flat angles P-C4'-P energy: -9.335 tors. eta vs tors. theta energy: -16.520 Dist. restrs. and SS energy: 0.442 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 344 Temperature: 1.100000 Total energy: -190.379661 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -190.379661 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -190.385671 (E_RNA) where: Base-Base interactions energy: -118.895 where: short stacking energy: -59.533 Base-Backbone interact. energy: -0.684 local terms energy: -70.806865 where: bonds (distance) C4'-P energy: -10.380 bonds (distance) P-C4' energy: -17.220 flat angles C4'-P-C4' energy: -17.691 flat angles P-C4'-P energy: -12.294 tors. eta vs tors. theta energy: -13.222 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: 8 ===================================== Write number: 344 Temperature: 1.150000 Total energy: -196.894278 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -196.894278 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -197.105352 (E_RNA) where: Base-Base interactions energy: -132.822 where: short stacking energy: -64.384 Base-Backbone interact. energy: -0.011 local terms energy: -64.271802 where: bonds (distance) C4'-P energy: -9.903 bonds (distance) P-C4' energy: -7.011 flat angles C4'-P-C4' energy: -14.090 flat angles P-C4'-P energy: -13.392 tors. eta vs tors. theta energy: -19.876 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: 7, replica: 2 ===================================== Write number: 344 Temperature: 1.200000 Total energy: -188.251463 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -188.251463 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -188.333915 (E_RNA) where: Base-Base interactions energy: -117.465 where: short stacking energy: -53.742 Base-Backbone interact. energy: -0.007 local terms energy: -70.861226 where: bonds (distance) C4'-P energy: -11.737 bonds (distance) P-C4' energy: -13.153 flat angles C4'-P-C4' energy: -15.960 flat angles P-C4'-P energy: -11.179 tors. eta vs tors. theta energy: -18.832 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: 5 ===================================== Write number: 344 Temperature: 1.250000 Total energy: -169.612405 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -169.612405 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -169.685139 (E_RNA) where: Base-Base interactions energy: -111.686 where: short stacking energy: -48.760 Base-Backbone interact. energy: -1.018 local terms energy: -56.981798 where: bonds (distance) C4'-P energy: -11.278 bonds (distance) P-C4' energy: -13.629 flat angles C4'-P-C4' energy: -13.444 flat angles P-C4'-P energy: -8.727 tors. eta vs tors. theta energy: -9.905 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: 10 ===================================== Write number: 344 Temperature: 1.300000 Total energy: -160.563873 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -160.563873 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -160.794780 (E_RNA) where: Base-Base interactions energy: -104.805 where: short stacking energy: -50.072 Base-Backbone interact. energy: -0.151 local terms energy: -55.839642 where: bonds (distance) C4'-P energy: -12.789 bonds (distance) P-C4' energy: -11.569 flat angles C4'-P-C4' energy: -14.965 flat angles P-C4'-P energy: -6.067 tors. eta vs tors. theta energy: -10.450 Dist. restrs. and SS energy: 0.231 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 344 Temperature: 1.350000 Total energy: -154.594397 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -154.594397 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -154.666246 (E_RNA) where: Base-Base interactions energy: -98.272 where: short stacking energy: -42.760 Base-Backbone interact. energy: -0.306 local terms energy: -56.088033 where: bonds (distance) C4'-P energy: -10.856 bonds (distance) P-C4' energy: -11.306 flat angles C4'-P-C4' energy: -11.251 flat angles P-C4'-P energy: -8.753 tors. eta vs tors. theta energy: -13.922 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: 1, replica: 9 ===================================== Write number: 345 Temperature: 0.900000 Total energy: -247.690184 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -247.690184 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -247.871812 (E_RNA) where: Base-Base interactions energy: -159.780 where: short stacking energy: -68.989 Base-Backbone interact. energy: -0.164 local terms energy: -87.928502 where: bonds (distance) C4'-P energy: -15.828 bonds (distance) P-C4' energy: -19.510 flat angles C4'-P-C4' energy: -17.555 flat angles P-C4'-P energy: -11.429 tors. eta vs tors. theta energy: -23.606 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: 2, replica: 1 ===================================== Write number: 345 Temperature: 0.950000 Total energy: -237.630844 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -237.630844 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -238.068233 (E_RNA) where: Base-Base interactions energy: -160.283 where: short stacking energy: -74.242 Base-Backbone interact. energy: -0.032 local terms energy: -77.753219 where: bonds (distance) C4'-P energy: -16.221 bonds (distance) P-C4' energy: -16.987 flat angles C4'-P-C4' energy: -13.289 flat angles P-C4'-P energy: -12.711 tors. eta vs tors. theta energy: -18.545 Dist. restrs. and SS energy: 0.437 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 345 Temperature: 1.000000 Total energy: -231.856320 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -231.856320 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -231.999829 (E_RNA) where: Base-Base interactions energy: -156.965 where: short stacking energy: -74.075 Base-Backbone interact. energy: -0.635 local terms energy: -74.398888 where: bonds (distance) C4'-P energy: -13.370 bonds (distance) P-C4' energy: -13.660 flat angles C4'-P-C4' energy: -16.864 flat angles P-C4'-P energy: -10.145 tors. eta vs tors. theta energy: -20.360 Dist. restrs. and SS energy: 0.144 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 345 Temperature: 1.050000 Total energy: -221.111481 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -221.111481 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -221.209640 (E_RNA) where: Base-Base interactions energy: -138.561 where: short stacking energy: -71.644 Base-Backbone interact. energy: -0.006 local terms energy: -82.642340 where: bonds (distance) C4'-P energy: -16.404 bonds (distance) P-C4' energy: -17.718 flat angles C4'-P-C4' energy: -18.249 flat angles P-C4'-P energy: -8.885 tors. eta vs tors. theta energy: -21.386 Dist. restrs. and SS energy: 0.098 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 345 Temperature: 1.100000 Total energy: -196.894806 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -196.894806 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -196.934590 (E_RNA) where: Base-Base interactions energy: -132.186 where: short stacking energy: -65.926 Base-Backbone interact. energy: -0.103 local terms energy: -64.645566 where: bonds (distance) C4'-P energy: -15.891 bonds (distance) P-C4' energy: -15.620 flat angles C4'-P-C4' energy: -16.097 flat angles P-C4'-P energy: -0.957 tors. eta vs tors. theta energy: -16.080 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: 6, replica: 8 ===================================== Write number: 345 Temperature: 1.150000 Total energy: -209.329648 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -209.329648 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -209.365478 (E_RNA) where: Base-Base interactions energy: -135.648 where: short stacking energy: -68.510 Base-Backbone interact. energy: -0.042 local terms energy: -73.675852 where: bonds (distance) C4'-P energy: -9.999 bonds (distance) P-C4' energy: -15.462 flat angles C4'-P-C4' energy: -14.753 flat angles P-C4'-P energy: -14.311 tors. eta vs tors. theta energy: -19.150 Dist. restrs. and SS energy: 0.036 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 345 Temperature: 1.200000 Total energy: -168.969119 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -168.969119 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -169.019016 (E_RNA) where: Base-Base interactions energy: -108.042 where: short stacking energy: -51.293 Base-Backbone interact. energy: -0.186 local terms energy: -60.790862 where: bonds (distance) C4'-P energy: -13.527 bonds (distance) P-C4' energy: -15.906 flat angles C4'-P-C4' energy: -12.871 flat angles P-C4'-P energy: -9.281 tors. eta vs tors. theta energy: -9.206 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: 10 ===================================== Write number: 345 Temperature: 1.250000 Total energy: -166.098120 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -166.098120 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -166.098120 (E_RNA) where: Base-Base interactions energy: -101.560 where: short stacking energy: -46.968 Base-Backbone interact. energy: -0.403 local terms energy: -64.134809 where: bonds (distance) C4'-P energy: -9.827 bonds (distance) P-C4' energy: -11.421 flat angles C4'-P-C4' energy: -17.769 flat angles P-C4'-P energy: -13.640 tors. eta vs tors. theta energy: -11.478 Dist. restrs. and SS energy: 0.000 (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: 345 Temperature: 1.300000 Total energy: -166.225010 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -166.225010 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -166.239666 (E_RNA) where: Base-Base interactions energy: -109.602 where: short stacking energy: -51.483 Base-Backbone interact. energy: 0.046 local terms energy: -56.684228 where: bonds (distance) C4'-P energy: -8.962 bonds (distance) P-C4' energy: -14.335 flat angles C4'-P-C4' energy: -9.128 flat angles P-C4'-P energy: -9.869 tors. eta vs tors. theta energy: -14.391 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: 10, replica: 6 ===================================== Write number: 345 Temperature: 1.350000 Total energy: -142.397196 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -142.397196 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -142.519377 (E_RNA) where: Base-Base interactions energy: -85.114 where: short stacking energy: -32.953 Base-Backbone interact. energy: -0.284 local terms energy: -57.121347 where: bonds (distance) C4'-P energy: -17.257 bonds (distance) P-C4' energy: -12.108 flat angles C4'-P-C4' energy: -13.955 flat angles P-C4'-P energy: -5.875 tors. eta vs tors. theta energy: -7.926 Dist. restrs. and SS energy: 0.122 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 346 Temperature: 0.900000 Total energy: -246.159053 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -246.159053 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -246.334246 (E_RNA) where: Base-Base interactions energy: -163.149 where: short stacking energy: -75.856 Base-Backbone interact. energy: -0.202 local terms energy: -82.983966 where: bonds (distance) C4'-P energy: -17.189 bonds (distance) P-C4' energy: -17.703 flat angles C4'-P-C4' energy: -15.022 flat angles P-C4'-P energy: -11.172 tors. eta vs tors. theta energy: -21.898 Dist. restrs. and SS energy: 0.175 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 346 Temperature: 0.950000 Total energy: -240.431638 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -240.431638 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -240.706389 (E_RNA) where: Base-Base interactions energy: -162.773 where: short stacking energy: -71.820 Base-Backbone interact. energy: -0.015 local terms energy: -77.917881 where: bonds (distance) C4'-P energy: -15.005 bonds (distance) P-C4' energy: -15.300 flat angles C4'-P-C4' energy: -17.736 flat angles P-C4'-P energy: -10.492 tors. eta vs tors. theta energy: -19.385 Dist. restrs. and SS energy: 0.275 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 346 Temperature: 1.000000 Total energy: -233.715962 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -233.715962 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -234.086468 (E_RNA) where: Base-Base interactions energy: -153.087 where: short stacking energy: -68.632 Base-Backbone interact. energy: -0.935 local terms energy: -80.064192 where: bonds (distance) C4'-P energy: -14.300 bonds (distance) P-C4' energy: -16.542 flat angles C4'-P-C4' energy: -19.823 flat angles P-C4'-P energy: -10.872 tors. eta vs tors. theta energy: -18.528 Dist. restrs. and SS energy: 0.371 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 346 Temperature: 1.050000 Total energy: -204.268825 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -204.268825 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -204.582931 (E_RNA) where: Base-Base interactions energy: -125.259 where: short stacking energy: -71.005 Base-Backbone interact. energy: 0.255 local terms energy: -79.578846 where: bonds (distance) C4'-P energy: -16.746 bonds (distance) P-C4' energy: -13.071 flat angles C4'-P-C4' energy: -15.433 flat angles P-C4'-P energy: -13.505 tors. eta vs tors. theta energy: -20.824 Dist. restrs. and SS energy: 0.314 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 346 Temperature: 1.100000 Total energy: -218.116487 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -218.116487 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -218.253176 (E_RNA) where: Base-Base interactions energy: -137.139 where: short stacking energy: -61.664 Base-Backbone interact. energy: -0.320 local terms energy: -80.794474 where: bonds (distance) C4'-P energy: -16.329 bonds (distance) P-C4' energy: -17.960 flat angles C4'-P-C4' energy: -15.861 flat angles P-C4'-P energy: -11.503 tors. eta vs tors. theta energy: -19.141 Dist. restrs. and SS energy: 0.137 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 346 Temperature: 1.150000 Total energy: -189.859878 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -189.859878 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -190.010361 (E_RNA) where: Base-Base interactions energy: -126.414 where: short stacking energy: -62.009 Base-Backbone interact. energy: -0.165 local terms energy: -63.431554 where: bonds (distance) C4'-P energy: -12.113 bonds (distance) P-C4' energy: -10.557 flat angles C4'-P-C4' energy: -15.481 flat angles P-C4'-P energy: -10.895 tors. eta vs tors. theta energy: -14.386 Dist. restrs. and SS energy: 0.150 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 346 Temperature: 1.200000 Total energy: -188.207000 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -188.207000 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -188.346302 (E_RNA) where: Base-Base interactions energy: -118.889 where: short stacking energy: -67.079 Base-Backbone interact. energy: -0.131 local terms energy: -69.325941 where: bonds (distance) C4'-P energy: -13.211 bonds (distance) P-C4' energy: -16.527 flat angles C4'-P-C4' energy: -15.280 flat angles P-C4'-P energy: -9.060 tors. eta vs tors. theta energy: -15.248 Dist. restrs. and SS energy: 0.139 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 346 Temperature: 1.250000 Total energy: -173.487451 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -173.487451 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -173.868340 (E_RNA) where: Base-Base interactions energy: -111.335 where: short stacking energy: -53.128 Base-Backbone interact. energy: -0.007 local terms energy: -62.526842 where: bonds (distance) C4'-P energy: -11.989 bonds (distance) P-C4' energy: -16.536 flat angles C4'-P-C4' energy: -13.870 flat angles P-C4'-P energy: -7.399 tors. eta vs tors. theta energy: -12.733 Dist. restrs. and SS energy: 0.381 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 346 Temperature: 1.300000 Total energy: -165.836878 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -165.836878 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -165.839096 (E_RNA) where: Base-Base interactions energy: -104.107 where: short stacking energy: -46.091 Base-Backbone interact. energy: -0.154 local terms energy: -61.578965 where: bonds (distance) C4'-P energy: -16.362 bonds (distance) P-C4' energy: -11.733 flat angles C4'-P-C4' energy: -13.961 flat angles P-C4'-P energy: -10.136 tors. eta vs tors. theta energy: -9.387 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: 5 ===================================== Write number: 346 Temperature: 1.350000 Total energy: -187.301009 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -187.301009 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -187.612465 (E_RNA) where: Base-Base interactions energy: -120.325 where: short stacking energy: -62.186 Base-Backbone interact. energy: -0.438 local terms energy: -66.849323 where: bonds (distance) C4'-P energy: -9.308 bonds (distance) P-C4' energy: -18.005 flat angles C4'-P-C4' energy: -11.469 flat angles P-C4'-P energy: -12.962 tors. eta vs tors. theta energy: -15.105 Dist. restrs. and SS energy: 0.311 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 347 Temperature: 0.900000 Total energy: -246.080261 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -246.080261 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -246.451398 (E_RNA) where: Base-Base interactions energy: -165.899 where: short stacking energy: -73.643 Base-Backbone interact. energy: -0.579 local terms energy: -79.973391 where: bonds (distance) C4'-P energy: -18.000 bonds (distance) P-C4' energy: -14.196 flat angles C4'-P-C4' energy: -16.415 flat angles P-C4'-P energy: -9.364 tors. eta vs tors. theta energy: -21.999 Dist. restrs. and SS energy: 0.371 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 347 Temperature: 0.950000 Total energy: -249.640601 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -249.640601 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -249.866118 (E_RNA) where: Base-Base interactions energy: -169.853 where: short stacking energy: -71.763 Base-Backbone interact. energy: -0.140 local terms energy: -79.872869 where: bonds (distance) C4'-P energy: -17.160 bonds (distance) P-C4' energy: -15.233 flat angles C4'-P-C4' energy: -14.590 flat angles P-C4'-P energy: -14.163 tors. eta vs tors. theta energy: -18.726 Dist. restrs. and SS energy: 0.226 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 347 Temperature: 1.000000 Total energy: -219.358778 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -219.358778 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -219.503869 (E_RNA) where: Base-Base interactions energy: -146.189 where: short stacking energy: -69.941 Base-Backbone interact. energy: -0.216 local terms energy: -73.099474 where: bonds (distance) C4'-P energy: -13.899 bonds (distance) P-C4' energy: -15.220 flat angles C4'-P-C4' energy: -13.166 flat angles P-C4'-P energy: -12.922 tors. eta vs tors. theta energy: -17.892 Dist. restrs. and SS energy: 0.145 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 347 Temperature: 1.050000 Total energy: -228.017351 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -228.017351 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -228.524294 (E_RNA) where: Base-Base interactions energy: -154.502 where: short stacking energy: -68.208 Base-Backbone interact. energy: -0.021 local terms energy: -74.001177 where: bonds (distance) C4'-P energy: -15.658 bonds (distance) P-C4' energy: -11.469 flat angles C4'-P-C4' energy: -16.599 flat angles P-C4'-P energy: -11.410 tors. eta vs tors. theta energy: -18.866 Dist. restrs. and SS energy: 0.507 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 347 Temperature: 1.100000 Total energy: -196.355833 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -196.355833 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -196.373154 (E_RNA) where: Base-Base interactions energy: -124.414 where: short stacking energy: -61.364 Base-Backbone interact. energy: -0.068 local terms energy: -71.891294 where: bonds (distance) C4'-P energy: -12.449 bonds (distance) P-C4' energy: -16.708 flat angles C4'-P-C4' energy: -18.294 flat angles P-C4'-P energy: -10.618 tors. eta vs tors. theta energy: -13.822 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: 7 ===================================== Write number: 347 Temperature: 1.150000 Total energy: -195.501107 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -195.501107 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -195.608489 (E_RNA) where: Base-Base interactions energy: -130.109 where: short stacking energy: -63.306 Base-Backbone interact. energy: -0.068 local terms energy: -65.431490 where: bonds (distance) C4'-P energy: -15.405 bonds (distance) P-C4' energy: -12.499 flat angles C4'-P-C4' energy: -16.155 flat angles P-C4'-P energy: -4.599 tors. eta vs tors. theta energy: -16.773 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: 10 ===================================== Write number: 347 Temperature: 1.200000 Total energy: -202.307790 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -202.307790 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -202.477060 (E_RNA) where: Base-Base interactions energy: -142.991 where: short stacking energy: -56.628 Base-Backbone interact. energy: -0.211 local terms energy: -59.274621 where: bonds (distance) C4'-P energy: -15.633 bonds (distance) P-C4' energy: -10.190 flat angles C4'-P-C4' energy: -7.691 flat angles P-C4'-P energy: -9.782 tors. eta vs tors. theta energy: -15.979 Dist. restrs. and SS energy: 0.169 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 347 Temperature: 1.250000 Total energy: -188.299754 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -188.299754 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -188.299754 (E_RNA) where: Base-Base interactions energy: -119.285 where: short stacking energy: -60.876 Base-Backbone interact. energy: -0.165 local terms energy: -68.849790 where: bonds (distance) C4'-P energy: -10.966 bonds (distance) P-C4' energy: -15.892 flat angles C4'-P-C4' energy: -13.614 flat angles P-C4'-P energy: -13.229 tors. eta vs tors. theta energy: -15.149 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 347 Temperature: 1.300000 Total energy: -154.056735 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -154.056735 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -154.116052 (E_RNA) where: Base-Base interactions energy: -89.960 where: short stacking energy: -43.611 Base-Backbone interact. energy: -0.030 local terms energy: -64.126303 where: bonds (distance) C4'-P energy: -13.486 bonds (distance) P-C4' energy: -18.640 flat angles C4'-P-C4' energy: -17.221 flat angles P-C4'-P energy: -10.011 tors. eta vs tors. theta energy: -4.769 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: 10, replica: 5 ===================================== Write number: 347 Temperature: 1.350000 Total energy: -153.183953 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -153.183953 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -153.183953 (E_RNA) where: Base-Base interactions energy: -94.495 where: short stacking energy: -38.442 Base-Backbone interact. energy: -0.237 local terms energy: -58.451639 where: bonds (distance) C4'-P energy: -12.272 bonds (distance) P-C4' energy: -12.316 flat angles C4'-P-C4' energy: -13.031 flat angles P-C4'-P energy: -9.292 tors. eta vs tors. theta energy: -11.540 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 348 Temperature: 0.900000 Total energy: -243.007094 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -243.007094 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -243.273316 (E_RNA) where: Base-Base interactions energy: -164.684 where: short stacking energy: -70.844 Base-Backbone interact. energy: -0.820 local terms energy: -77.769649 where: bonds (distance) C4'-P energy: -15.123 bonds (distance) P-C4' energy: -15.226 flat angles C4'-P-C4' energy: -17.788 flat angles P-C4'-P energy: -10.092 tors. eta vs tors. theta energy: -19.539 Dist. restrs. and SS energy: 0.266 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 348 Temperature: 0.950000 Total energy: -227.326588 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -227.326588 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -227.521717 (E_RNA) where: Base-Base interactions energy: -149.370 where: short stacking energy: -63.318 Base-Backbone interact. energy: -0.320 local terms energy: -77.832378 where: bonds (distance) C4'-P energy: -13.937 bonds (distance) P-C4' energy: -15.075 flat angles C4'-P-C4' energy: -18.779 flat angles P-C4'-P energy: -11.408 tors. eta vs tors. theta energy: -18.633 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: 8 ===================================== Write number: 348 Temperature: 1.000000 Total energy: -232.593281 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -232.593281 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -232.900348 (E_RNA) where: Base-Base interactions energy: -151.303 where: short stacking energy: -65.830 Base-Backbone interact. energy: -0.595 local terms energy: -81.002401 where: bonds (distance) C4'-P energy: -15.260 bonds (distance) P-C4' energy: -16.585 flat angles C4'-P-C4' energy: -17.828 flat angles P-C4'-P energy: -11.971 tors. eta vs tors. theta energy: -19.359 Dist. restrs. and SS energy: 0.307 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 348 Temperature: 1.050000 Total energy: -207.219756 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -207.219756 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -207.276837 (E_RNA) where: Base-Base interactions energy: -131.886 where: short stacking energy: -60.969 Base-Backbone interact. energy: -0.474 local terms energy: -74.916430 where: bonds (distance) C4'-P energy: -16.523 bonds (distance) P-C4' energy: -15.406 flat angles C4'-P-C4' energy: -16.150 flat angles P-C4'-P energy: -14.248 tors. eta vs tors. theta energy: -12.589 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: 7 ===================================== Write number: 348 Temperature: 1.100000 Total energy: -217.051839 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -217.051839 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -217.536130 (E_RNA) where: Base-Base interactions energy: -143.530 where: short stacking energy: -63.116 Base-Backbone interact. energy: -0.255 local terms energy: -73.750837 where: bonds (distance) C4'-P energy: -14.512 bonds (distance) P-C4' energy: -14.752 flat angles C4'-P-C4' energy: -13.565 flat angles P-C4'-P energy: -13.772 tors. eta vs tors. theta energy: -17.150 Dist. restrs. and SS energy: 0.484 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 348 Temperature: 1.150000 Total energy: -196.343276 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -196.343276 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -196.378513 (E_RNA) where: Base-Base interactions energy: -129.688 where: short stacking energy: -63.677 Base-Backbone interact. energy: 1.110 local terms energy: -67.800591 where: bonds (distance) C4'-P energy: -12.718 bonds (distance) P-C4' energy: -11.762 flat angles C4'-P-C4' energy: -18.109 flat angles P-C4'-P energy: -11.381 tors. eta vs tors. theta energy: -13.830 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: 10 ===================================== Write number: 348 Temperature: 1.200000 Total energy: -199.950514 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -199.950514 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -199.950514 (E_RNA) where: Base-Base interactions energy: -127.473 where: short stacking energy: -58.416 Base-Backbone interact. energy: -0.131 local terms energy: -72.346894 where: bonds (distance) C4'-P energy: -13.463 bonds (distance) P-C4' energy: -17.275 flat angles C4'-P-C4' energy: -15.493 flat angles P-C4'-P energy: -14.186 tors. eta vs tors. theta energy: -11.930 Dist. restrs. and SS energy: 0.000 (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: 348 Temperature: 1.250000 Total energy: -175.767024 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -175.767024 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -175.785806 (E_RNA) where: Base-Base interactions energy: -114.595 where: short stacking energy: -48.021 Base-Backbone interact. energy: 1.379 local terms energy: -62.570058 where: bonds (distance) C4'-P energy: -17.285 bonds (distance) P-C4' energy: -13.171 flat angles C4'-P-C4' energy: -13.747 flat angles P-C4'-P energy: -11.213 tors. eta vs tors. theta energy: -7.153 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: 9, replica: 5 ===================================== Write number: 348 Temperature: 1.300000 Total energy: -157.029008 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -157.029008 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -157.118684 (E_RNA) where: Base-Base interactions energy: -90.078 where: short stacking energy: -35.317 Base-Backbone interact. energy: -0.026 local terms energy: -67.014805 where: bonds (distance) C4'-P energy: -16.664 bonds (distance) P-C4' energy: -17.495 flat angles C4'-P-C4' energy: -14.654 flat angles P-C4'-P energy: -12.284 tors. eta vs tors. theta energy: -5.918 Dist. restrs. and SS energy: 0.090 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 348 Temperature: 1.350000 Total energy: -157.032532 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -157.032532 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -157.523035 (E_RNA) where: Base-Base interactions energy: -106.789 where: short stacking energy: -57.073 Base-Backbone interact. energy: -0.064 local terms energy: -50.670838 where: bonds (distance) C4'-P energy: -8.714 bonds (distance) P-C4' energy: -14.152 flat angles C4'-P-C4' energy: -11.830 flat angles P-C4'-P energy: -8.499 tors. eta vs tors. theta energy: -7.476 Dist. restrs. and SS energy: 0.491 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 349 Temperature: 0.900000 Total energy: -250.929607 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -250.929607 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -251.084600 (E_RNA) where: Base-Base interactions energy: -168.520 where: short stacking energy: -73.116 Base-Backbone interact. energy: -0.326 local terms energy: -82.237922 where: bonds (distance) C4'-P energy: -16.279 bonds (distance) P-C4' energy: -17.815 flat angles C4'-P-C4' energy: -16.268 flat angles P-C4'-P energy: -11.253 tors. eta vs tors. theta energy: -20.623 Dist. restrs. and SS energy: 0.155 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 349 Temperature: 0.950000 Total energy: -239.638277 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -239.638277 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -239.926969 (E_RNA) where: Base-Base interactions energy: -168.348 where: short stacking energy: -67.199 Base-Backbone interact. energy: -0.265 local terms energy: -71.314419 where: bonds (distance) C4'-P energy: -16.074 bonds (distance) P-C4' energy: -12.880 flat angles C4'-P-C4' energy: -14.925 flat angles P-C4'-P energy: -8.609 tors. eta vs tors. theta energy: -18.826 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: 3, replica: 1 ===================================== Write number: 349 Temperature: 1.000000 Total energy: -227.430311 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -227.430311 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -227.753183 (E_RNA) where: Base-Base interactions energy: -143.748 where: short stacking energy: -69.550 Base-Backbone interact. energy: -1.122 local terms energy: -82.883279 where: bonds (distance) C4'-P energy: -14.830 bonds (distance) P-C4' energy: -14.860 flat angles C4'-P-C4' energy: -15.834 flat angles P-C4'-P energy: -13.628 tors. eta vs tors. theta energy: -23.731 Dist. restrs. and SS energy: 0.323 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 349 Temperature: 1.050000 Total energy: -225.719772 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -225.719772 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -226.216529 (E_RNA) where: Base-Base interactions energy: -148.643 where: short stacking energy: -72.768 Base-Backbone interact. energy: -0.764 local terms energy: -76.809426 where: bonds (distance) C4'-P energy: -15.810 bonds (distance) P-C4' energy: -14.601 flat angles C4'-P-C4' energy: -17.779 flat angles P-C4'-P energy: -10.726 tors. eta vs tors. theta energy: -17.893 Dist. restrs. and SS energy: 0.497 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 349 Temperature: 1.100000 Total energy: -193.500898 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -193.500898 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -194.426626 (E_RNA) where: Base-Base interactions energy: -121.775 where: short stacking energy: -50.533 Base-Backbone interact. energy: -0.256 local terms energy: -72.395564 where: bonds (distance) C4'-P energy: -16.950 bonds (distance) P-C4' energy: -17.541 flat angles C4'-P-C4' energy: -16.670 flat angles P-C4'-P energy: -10.063 tors. eta vs tors. theta energy: -11.172 Dist. restrs. and SS energy: 0.926 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 349 Temperature: 1.150000 Total energy: -198.328862 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -198.328862 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -198.371606 (E_RNA) where: Base-Base interactions energy: -121.332 where: short stacking energy: -61.241 Base-Backbone interact. energy: -0.285 local terms energy: -76.753955 where: bonds (distance) C4'-P energy: -13.504 bonds (distance) P-C4' energy: -16.217 flat angles C4'-P-C4' energy: -15.048 flat angles P-C4'-P energy: -13.019 tors. eta vs tors. theta energy: -18.965 Dist. restrs. and SS energy: 0.043 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 349 Temperature: 1.200000 Total energy: -187.343640 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -187.343640 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -187.411565 (E_RNA) where: Base-Base interactions energy: -115.757 where: short stacking energy: -50.822 Base-Backbone interact. energy: -0.990 local terms energy: -70.665339 where: bonds (distance) C4'-P energy: -16.118 bonds (distance) P-C4' energy: -17.925 flat angles C4'-P-C4' energy: -12.831 flat angles P-C4'-P energy: -6.666 tors. eta vs tors. theta energy: -17.125 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: 8, replica: 6 ===================================== Write number: 349 Temperature: 1.250000 Total energy: -206.986909 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -206.986909 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -207.174508 (E_RNA) where: Base-Base interactions energy: -139.306 where: short stacking energy: -63.976 Base-Backbone interact. energy: -0.036 local terms energy: -67.832530 where: bonds (distance) C4'-P energy: -15.737 bonds (distance) P-C4' energy: -13.687 flat angles C4'-P-C4' energy: -15.222 flat angles P-C4'-P energy: -7.298 tors. eta vs tors. theta energy: -15.890 Dist. restrs. and SS energy: 0.188 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 349 Temperature: 1.300000 Total energy: -162.697693 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -162.697693 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -162.711258 (E_RNA) where: Base-Base interactions energy: -100.318 where: short stacking energy: -39.029 Base-Backbone interact. energy: 2.131 local terms energy: -64.524669 where: bonds (distance) C4'-P energy: -15.427 bonds (distance) P-C4' energy: -15.722 flat angles C4'-P-C4' energy: -14.765 flat angles P-C4'-P energy: -9.963 tors. eta vs tors. theta energy: -8.649 Dist. restrs. and SS energy: 0.014 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 349 Temperature: 1.350000 Total energy: -143.552091 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -143.552091 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -143.587701 (E_RNA) where: Base-Base interactions energy: -91.262 where: short stacking energy: -39.133 Base-Backbone interact. energy: -0.100 local terms energy: -52.226500 where: bonds (distance) C4'-P energy: -8.143 bonds (distance) P-C4' energy: -13.714 flat angles C4'-P-C4' energy: -11.961 flat angles P-C4'-P energy: -11.540 tors. eta vs tors. theta energy: -6.869 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: 1, replica: 9 ===================================== Write number: 350 Temperature: 0.900000 Total energy: -247.726943 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -247.726943 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -248.024169 (E_RNA) where: Base-Base interactions energy: -166.753 where: short stacking energy: -77.486 Base-Backbone interact. energy: -0.001 local terms energy: -81.269386 where: bonds (distance) C4'-P energy: -14.146 bonds (distance) P-C4' energy: -14.722 flat angles C4'-P-C4' energy: -18.459 flat angles P-C4'-P energy: -11.759 tors. eta vs tors. theta energy: -22.183 Dist. restrs. and SS energy: 0.297 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 350 Temperature: 0.950000 Total energy: -218.061817 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -218.061817 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -218.454291 (E_RNA) where: Base-Base interactions energy: -142.910 where: short stacking energy: -64.522 Base-Backbone interact. energy: -0.027 local terms energy: -75.517492 where: bonds (distance) C4'-P energy: -16.408 bonds (distance) P-C4' energy: -15.420 flat angles C4'-P-C4' energy: -18.173 flat angles P-C4'-P energy: -8.781 tors. eta vs tors. theta energy: -16.736 Dist. restrs. and SS energy: 0.392 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 350 Temperature: 1.000000 Total energy: -236.442023 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -236.442023 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -236.541980 (E_RNA) where: Base-Base interactions energy: -152.530 where: short stacking energy: -71.669 Base-Backbone interact. energy: -1.264 local terms energy: -82.747484 where: bonds (distance) C4'-P energy: -10.906 bonds (distance) P-C4' energy: -18.045 flat angles C4'-P-C4' energy: -18.265 flat angles P-C4'-P energy: -12.874 tors. eta vs tors. theta energy: -22.657 Dist. restrs. and SS energy: 0.100 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 350 Temperature: 1.050000 Total energy: -226.066840 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -226.066840 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -226.338807 (E_RNA) where: Base-Base interactions energy: -152.598 where: short stacking energy: -72.744 Base-Backbone interact. energy: -0.076 local terms energy: -73.665596 where: bonds (distance) C4'-P energy: -15.526 bonds (distance) P-C4' energy: -16.342 flat angles C4'-P-C4' energy: -15.852 flat angles P-C4'-P energy: -5.696 tors. eta vs tors. theta energy: -20.249 Dist. restrs. and SS energy: 0.272 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 350 Temperature: 1.100000 Total energy: -188.250588 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -188.250588 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -188.278190 (E_RNA) where: Base-Base interactions energy: -119.640 where: short stacking energy: -59.987 Base-Backbone interact. energy: 0.515 local terms energy: -69.153242 where: bonds (distance) C4'-P energy: -14.644 bonds (distance) P-C4' energy: -15.882 flat angles C4'-P-C4' energy: -14.225 flat angles P-C4'-P energy: -9.934 tors. eta vs tors. theta energy: -14.469 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: 4 ===================================== Write number: 350 Temperature: 1.150000 Total energy: -188.765675 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -188.765675 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -189.126601 (E_RNA) where: Base-Base interactions energy: -114.842 where: short stacking energy: -49.883 Base-Backbone interact. energy: -0.144 local terms energy: -74.140465 where: bonds (distance) C4'-P energy: -15.504 bonds (distance) P-C4' energy: -15.215 flat angles C4'-P-C4' energy: -16.580 flat angles P-C4'-P energy: -13.838 tors. eta vs tors. theta energy: -13.003 Dist. restrs. and SS energy: 0.361 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 350 Temperature: 1.200000 Total energy: -187.935469 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -187.935469 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -188.157947 (E_RNA) where: Base-Base interactions energy: -120.546 where: short stacking energy: -59.005 Base-Backbone interact. energy: -0.437 local terms energy: -67.175516 where: bonds (distance) C4'-P energy: -12.443 bonds (distance) P-C4' energy: -11.646 flat angles C4'-P-C4' energy: -13.638 flat angles P-C4'-P energy: -11.840 tors. eta vs tors. theta energy: -17.608 Dist. restrs. and SS energy: 0.222 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 350 Temperature: 1.250000 Total energy: -165.677404 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -165.677404 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -165.944548 (E_RNA) where: Base-Base interactions energy: -106.648 where: short stacking energy: -53.323 Base-Backbone interact. energy: -0.008 local terms energy: -59.288851 where: bonds (distance) C4'-P energy: -11.443 bonds (distance) P-C4' energy: -16.515 flat angles C4'-P-C4' energy: -10.806 flat angles P-C4'-P energy: -9.083 tors. eta vs tors. theta energy: -11.440 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: 9, replica: 2 ===================================== Write number: 350 Temperature: 1.300000 Total energy: -156.160865 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -156.160865 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -156.200441 (E_RNA) where: Base-Base interactions energy: -91.332 where: short stacking energy: -39.770 Base-Backbone interact. energy: -0.866 local terms energy: -64.002114 where: bonds (distance) C4'-P energy: -14.739 bonds (distance) P-C4' energy: -17.935 flat angles C4'-P-C4' energy: -13.291 flat angles P-C4'-P energy: -6.057 tors. eta vs tors. theta energy: -11.979 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: 5 ===================================== Write number: 350 Temperature: 1.350000 Total energy: -162.217072 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -162.217072 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -162.258705 (E_RNA) where: Base-Base interactions energy: -99.502 where: short stacking energy: -42.596 Base-Backbone interact. energy: -0.105 local terms energy: -62.650959 where: bonds (distance) C4'-P energy: -11.884 bonds (distance) P-C4' energy: -15.476 flat angles C4'-P-C4' energy: -13.828 flat angles P-C4'-P energy: -11.327 tors. eta vs tors. theta energy: -10.136 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: 1, replica: 9 ===================================== Write number: 351 Temperature: 0.900000 Total energy: -242.707628 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -242.707628 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -243.135820 (E_RNA) where: Base-Base interactions energy: -163.134 where: short stacking energy: -76.699 Base-Backbone interact. energy: -0.000 local terms energy: -80.001920 where: bonds (distance) C4'-P energy: -17.135 bonds (distance) P-C4' energy: -14.055 flat angles C4'-P-C4' energy: -18.050 flat angles P-C4'-P energy: -6.017 tors. eta vs tors. theta energy: -24.746 Dist. restrs. and SS energy: 0.428 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 351 Temperature: 0.950000 Total energy: -226.916239 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -226.916239 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -226.916239 (E_RNA) where: Base-Base interactions energy: -146.547 where: short stacking energy: -74.019 Base-Backbone interact. energy: -0.043 local terms energy: -80.325681 where: bonds (distance) C4'-P energy: -12.534 bonds (distance) P-C4' energy: -16.798 flat angles C4'-P-C4' energy: -17.009 flat angles P-C4'-P energy: -12.133 tors. eta vs tors. theta energy: -21.852 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 351 Temperature: 1.000000 Total energy: -229.415225 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -229.415225 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -229.698124 (E_RNA) where: Base-Base interactions energy: -146.231 where: short stacking energy: -59.469 Base-Backbone interact. energy: -1.356 local terms energy: -82.110698 where: bonds (distance) C4'-P energy: -16.329 bonds (distance) P-C4' energy: -17.252 flat angles C4'-P-C4' energy: -17.655 flat angles P-C4'-P energy: -13.199 tors. eta vs tors. theta energy: -17.676 Dist. restrs. and SS energy: 0.283 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 351 Temperature: 1.050000 Total energy: -228.190522 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -228.190522 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -228.566257 (E_RNA) where: Base-Base interactions energy: -151.658 where: short stacking energy: -73.665 Base-Backbone interact. energy: -1.970 local terms energy: -74.938112 where: bonds (distance) C4'-P energy: -15.518 bonds (distance) P-C4' energy: -14.957 flat angles C4'-P-C4' energy: -10.291 flat angles P-C4'-P energy: -11.021 tors. eta vs tors. theta energy: -23.150 Dist. restrs. and SS energy: 0.376 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 351 Temperature: 1.100000 Total energy: -181.019143 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -181.019143 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -181.024741 (E_RNA) where: Base-Base interactions energy: -107.996 where: short stacking energy: -55.891 Base-Backbone interact. energy: -0.085 local terms energy: -72.943996 where: bonds (distance) C4'-P energy: -14.685 bonds (distance) P-C4' energy: -15.032 flat angles C4'-P-C4' energy: -16.449 flat angles P-C4'-P energy: -11.213 tors. eta vs tors. theta energy: -15.566 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: 6 ===================================== Write number: 351 Temperature: 1.150000 Total energy: -212.122869 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -212.122869 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -212.570959 (E_RNA) where: Base-Base interactions energy: -147.297 where: short stacking energy: -60.552 Base-Backbone interact. energy: -0.470 local terms energy: -64.804214 where: bonds (distance) C4'-P energy: -11.990 bonds (distance) P-C4' energy: -9.561 flat angles C4'-P-C4' energy: -15.233 flat angles P-C4'-P energy: -10.821 tors. eta vs tors. theta energy: -17.199 Dist. restrs. and SS energy: 0.448 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 351 Temperature: 1.200000 Total energy: -174.119287 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -174.119287 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -174.119287 (E_RNA) where: Base-Base interactions energy: -106.185 where: short stacking energy: -52.339 Base-Backbone interact. energy: 0.562 local terms energy: -68.496223 where: bonds (distance) C4'-P energy: -15.546 bonds (distance) P-C4' energy: -12.241 flat angles C4'-P-C4' energy: -17.077 flat angles P-C4'-P energy: -10.719 tors. eta vs tors. theta energy: -12.914 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: 8, replica: 10 ===================================== Write number: 351 Temperature: 1.250000 Total energy: -194.269755 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -194.269755 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -194.408794 (E_RNA) where: Base-Base interactions energy: -127.489 where: short stacking energy: -50.233 Base-Backbone interact. energy: -0.239 local terms energy: -66.680150 where: bonds (distance) C4'-P energy: -10.867 bonds (distance) P-C4' energy: -12.839 flat angles C4'-P-C4' energy: -12.016 flat angles P-C4'-P energy: -12.540 tors. eta vs tors. theta energy: -18.419 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: 9, replica: 2 ===================================== Write number: 351 Temperature: 1.300000 Total energy: -170.795332 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -170.795332 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -170.998033 (E_RNA) where: Base-Base interactions energy: -110.866 where: short stacking energy: -50.333 Base-Backbone interact. energy: -0.123 local terms energy: -60.008911 where: bonds (distance) C4'-P energy: -15.803 bonds (distance) P-C4' energy: -9.864 flat angles C4'-P-C4' energy: -13.089 flat angles P-C4'-P energy: -6.515 tors. eta vs tors. theta energy: -14.738 Dist. restrs. and SS energy: 0.203 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 351 Temperature: 1.350000 Total energy: -151.951724 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -151.951724 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -151.951724 (E_RNA) where: Base-Base interactions energy: -93.147 where: short stacking energy: -43.681 Base-Backbone interact. energy: -0.182 local terms energy: -58.623547 where: bonds (distance) C4'-P energy: -11.532 bonds (distance) P-C4' energy: -17.513 flat angles C4'-P-C4' energy: -9.733 flat angles P-C4'-P energy: -9.758 tors. eta vs tors. theta energy: -10.088 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: 1, replica: 1 ===================================== Write number: 352 Temperature: 0.900000 Total energy: -234.458994 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -234.458994 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -234.458994 (E_RNA) where: Base-Base interactions energy: -144.144 where: short stacking energy: -75.038 Base-Backbone interact. energy: -0.660 local terms energy: -89.655245 where: bonds (distance) C4'-P energy: -17.026 bonds (distance) P-C4' energy: -17.009 flat angles C4'-P-C4' energy: -18.691 flat angles P-C4'-P energy: -12.560 tors. eta vs tors. theta energy: -24.370 Dist. restrs. and SS energy: 0.000 (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: 352 Temperature: 0.950000 Total energy: -240.604695 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -240.604695 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -240.649371 (E_RNA) where: Base-Base interactions energy: -157.053 where: short stacking energy: -82.944 Base-Backbone interact. energy: -0.000 local terms energy: -83.596203 where: bonds (distance) C4'-P energy: -16.717 bonds (distance) P-C4' energy: -16.001 flat angles C4'-P-C4' energy: -17.195 flat angles P-C4'-P energy: -10.802 tors. eta vs tors. theta energy: -22.881 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: 7 ===================================== Write number: 352 Temperature: 1.000000 Total energy: -228.842669 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -228.842669 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -229.001816 (E_RNA) where: Base-Base interactions energy: -153.224 where: short stacking energy: -70.891 Base-Backbone interact. energy: -0.012 local terms energy: -75.765223 where: bonds (distance) C4'-P energy: -9.642 bonds (distance) P-C4' energy: -16.165 flat angles C4'-P-C4' energy: -17.724 flat angles P-C4'-P energy: -11.952 tors. eta vs tors. theta energy: -20.282 Dist. restrs. and SS energy: 0.159 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 352 Temperature: 1.050000 Total energy: -227.444283 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -227.444283 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -227.764645 (E_RNA) where: Base-Base interactions energy: -156.439 where: short stacking energy: -62.153 Base-Backbone interact. energy: -1.066 local terms energy: -70.259822 where: bonds (distance) C4'-P energy: -12.118 bonds (distance) P-C4' energy: -13.630 flat angles C4'-P-C4' energy: -15.703 flat angles P-C4'-P energy: -10.941 tors. eta vs tors. theta energy: -17.868 Dist. restrs. and SS energy: 0.320 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 352 Temperature: 1.100000 Total energy: -190.007386 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -190.007386 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -190.191011 (E_RNA) where: Base-Base interactions energy: -117.144 where: short stacking energy: -48.201 Base-Backbone interact. energy: -0.316 local terms energy: -72.731957 where: bonds (distance) C4'-P energy: -14.843 bonds (distance) P-C4' energy: -18.499 flat angles C4'-P-C4' energy: -16.355 flat angles P-C4'-P energy: -11.771 tors. eta vs tors. theta energy: -11.264 Dist. restrs. and SS energy: 0.184 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 352 Temperature: 1.150000 Total energy: -177.790790 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -177.790790 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -177.813458 (E_RNA) where: Base-Base interactions energy: -116.420 where: short stacking energy: -56.836 Base-Backbone interact. energy: -0.492 local terms energy: -60.901342 where: bonds (distance) C4'-P energy: -14.151 bonds (distance) P-C4' energy: -10.539 flat angles C4'-P-C4' energy: -11.419 flat angles P-C4'-P energy: -8.239 tors. eta vs tors. theta energy: -16.554 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: 10 ===================================== Write number: 352 Temperature: 1.200000 Total energy: -199.671708 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -199.671708 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -200.203419 (E_RNA) where: Base-Base interactions energy: -128.819 where: short stacking energy: -51.303 Base-Backbone interact. energy: -0.676 local terms energy: -70.709165 where: bonds (distance) C4'-P energy: -15.787 bonds (distance) P-C4' energy: -16.417 flat angles C4'-P-C4' energy: -17.094 flat angles P-C4'-P energy: -11.561 tors. eta vs tors. theta energy: -9.850 Dist. restrs. and SS energy: 0.532 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 352 Temperature: 1.250000 Total energy: -166.441123 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -166.441123 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -166.445438 (E_RNA) where: Base-Base interactions energy: -105.045 where: short stacking energy: -48.452 Base-Backbone interact. energy: -0.119 local terms energy: -61.281320 where: bonds (distance) C4'-P energy: -16.551 bonds (distance) P-C4' energy: -11.985 flat angles C4'-P-C4' energy: -13.203 flat angles P-C4'-P energy: -9.211 tors. eta vs tors. theta energy: -10.332 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: 5 ===================================== Write number: 352 Temperature: 1.300000 Total energy: -159.263292 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -159.263292 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -159.416923 (E_RNA) where: Base-Base interactions energy: -104.677 where: short stacking energy: -42.444 Base-Backbone interact. energy: -0.314 local terms energy: -54.425254 where: bonds (distance) C4'-P energy: -13.844 bonds (distance) P-C4' energy: -13.597 flat angles C4'-P-C4' energy: -12.602 flat angles P-C4'-P energy: -9.373 tors. eta vs tors. theta energy: -5.009 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: 10, replica: 2 ===================================== Write number: 352 Temperature: 1.350000 Total energy: -171.131814 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -171.131814 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -171.247030 (E_RNA) where: Base-Base interactions energy: -102.917 where: short stacking energy: -48.716 Base-Backbone interact. energy: -0.157 local terms energy: -68.172476 where: bonds (distance) C4'-P energy: -11.062 bonds (distance) P-C4' energy: -15.343 flat angles C4'-P-C4' energy: -18.432 flat angles P-C4'-P energy: -9.656 tors. eta vs tors. theta energy: -13.679 Dist. restrs. and SS energy: 0.115 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 353 Temperature: 0.900000 Total energy: -229.368864 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -229.368864 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -229.384857 (E_RNA) where: Base-Base interactions energy: -149.782 where: short stacking energy: -76.316 Base-Backbone interact. energy: -0.108 local terms energy: -79.495022 where: bonds (distance) C4'-P energy: -15.414 bonds (distance) P-C4' energy: -16.620 flat angles C4'-P-C4' energy: -17.282 flat angles P-C4'-P energy: -9.722 tors. eta vs tors. theta energy: -20.456 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: 2, replica: 7 ===================================== Write number: 353 Temperature: 0.950000 Total energy: -238.321733 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -238.321733 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -238.625896 (E_RNA) where: Base-Base interactions energy: -162.129 where: short stacking energy: -69.436 Base-Backbone interact. energy: -0.333 local terms energy: -76.164068 where: bonds (distance) C4'-P energy: -11.380 bonds (distance) P-C4' energy: -17.925 flat angles C4'-P-C4' energy: -16.811 flat angles P-C4'-P energy: -8.507 tors. eta vs tors. theta energy: -21.541 Dist. restrs. and SS energy: 0.304 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 353 Temperature: 1.000000 Total energy: -226.188069 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -226.188069 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -226.361124 (E_RNA) where: Base-Base interactions energy: -146.359 where: short stacking energy: -59.799 Base-Backbone interact. energy: -0.003 local terms energy: -79.998535 where: bonds (distance) C4'-P energy: -14.449 bonds (distance) P-C4' energy: -16.708 flat angles C4'-P-C4' energy: -19.928 flat angles P-C4'-P energy: -9.077 tors. eta vs tors. theta energy: -19.836 Dist. restrs. and SS energy: 0.173 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 353 Temperature: 1.050000 Total energy: -207.656407 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -207.656407 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -207.931423 (E_RNA) where: Base-Base interactions energy: -129.001 where: short stacking energy: -61.650 Base-Backbone interact. energy: -0.006 local terms energy: -78.923705 where: bonds (distance) C4'-P energy: -15.053 bonds (distance) P-C4' energy: -16.762 flat angles C4'-P-C4' energy: -18.567 flat angles P-C4'-P energy: -11.815 tors. eta vs tors. theta energy: -16.726 Dist. restrs. and SS energy: 0.275 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 353 Temperature: 1.100000 Total energy: -213.211864 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -213.211864 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -213.463010 (E_RNA) where: Base-Base interactions energy: -141.609 where: short stacking energy: -54.311 Base-Backbone interact. energy: -0.136 local terms energy: -71.718712 where: bonds (distance) C4'-P energy: -11.840 bonds (distance) P-C4' energy: -15.154 flat angles C4'-P-C4' energy: -15.220 flat angles P-C4'-P energy: -11.672 tors. eta vs tors. theta energy: -17.833 Dist. restrs. and SS energy: 0.251 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 353 Temperature: 1.150000 Total energy: -212.693503 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -212.693503 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -213.416555 (E_RNA) where: Base-Base interactions energy: -142.628 where: short stacking energy: -58.390 Base-Backbone interact. energy: -0.039 local terms energy: -70.749364 where: bonds (distance) C4'-P energy: -13.709 bonds (distance) P-C4' energy: -17.563 flat angles C4'-P-C4' energy: -15.476 flat angles P-C4'-P energy: -8.688 tors. eta vs tors. theta energy: -15.314 Dist. restrs. and SS energy: 0.723 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 353 Temperature: 1.200000 Total energy: -169.989300 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -169.989300 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -170.083339 (E_RNA) where: Base-Base interactions energy: -101.738 where: short stacking energy: -49.431 Base-Backbone interact. energy: -0.492 local terms energy: -67.853769 where: bonds (distance) C4'-P energy: -13.630 bonds (distance) P-C4' energy: -14.320 flat angles C4'-P-C4' energy: -13.090 flat angles P-C4'-P energy: -13.961 tors. eta vs tors. theta energy: -12.853 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: 5 ===================================== Write number: 353 Temperature: 1.250000 Total energy: -178.364129 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -178.364129 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -178.373916 (E_RNA) where: Base-Base interactions energy: -116.946 where: short stacking energy: -54.434 Base-Backbone interact. energy: -0.044 local terms energy: -61.383066 where: bonds (distance) C4'-P energy: -17.177 bonds (distance) P-C4' energy: -11.938 flat angles C4'-P-C4' energy: -11.180 flat angles P-C4'-P energy: -7.115 tors. eta vs tors. theta energy: -13.973 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: 9, replica: 4 ===================================== Write number: 353 Temperature: 1.300000 Total energy: -176.726658 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -176.726658 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -176.726658 (E_RNA) where: Base-Base interactions energy: -109.149 where: short stacking energy: -56.947 Base-Backbone interact. energy: -0.244 local terms energy: -67.333171 where: bonds (distance) C4'-P energy: -10.971 bonds (distance) P-C4' energy: -15.941 flat angles C4'-P-C4' energy: -10.195 flat angles P-C4'-P energy: -11.471 tors. eta vs tors. theta energy: -18.754 Dist. restrs. and SS energy: -0.000 (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: 353 Temperature: 1.350000 Total energy: -155.970041 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -155.970041 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -156.026007 (E_RNA) where: Base-Base interactions energy: -100.304 where: short stacking energy: -52.312 Base-Backbone interact. energy: -0.101 local terms energy: -55.621109 where: bonds (distance) C4'-P energy: -12.133 bonds (distance) P-C4' energy: -17.907 flat angles C4'-P-C4' energy: -12.310 flat angles P-C4'-P energy: -3.469 tors. eta vs tors. theta energy: -9.801 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: 354 Temperature: 0.900000 Total energy: -240.975224 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -240.975224 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -241.512143 (E_RNA) where: Base-Base interactions energy: -163.328 where: short stacking energy: -72.017 Base-Backbone interact. energy: -0.127 local terms energy: -78.056686 where: bonds (distance) C4'-P energy: -18.406 bonds (distance) P-C4' energy: -13.445 flat angles C4'-P-C4' energy: -16.919 flat angles P-C4'-P energy: -9.327 tors. eta vs tors. theta energy: -19.959 Dist. restrs. and SS energy: 0.537 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 354 Temperature: 0.950000 Total energy: -219.460294 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -219.460294 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -219.476381 (E_RNA) where: Base-Base interactions energy: -142.605 where: short stacking energy: -72.348 Base-Backbone interact. energy: -0.006 local terms energy: -76.865845 where: bonds (distance) C4'-P energy: -13.667 bonds (distance) P-C4' energy: -16.801 flat angles C4'-P-C4' energy: -13.547 flat angles P-C4'-P energy: -11.083 tors. eta vs tors. theta energy: -21.768 Dist. restrs. and SS energy: 0.016 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 354 Temperature: 1.000000 Total energy: -229.117073 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -229.117073 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -229.683155 (E_RNA) where: Base-Base interactions energy: -154.380 where: short stacking energy: -63.371 Base-Backbone interact. energy: -0.199 local terms energy: -75.103381 where: bonds (distance) C4'-P energy: -10.232 bonds (distance) P-C4' energy: -16.833 flat angles C4'-P-C4' energy: -16.614 flat angles P-C4'-P energy: -11.415 tors. eta vs tors. theta energy: -20.010 Dist. restrs. and SS energy: 0.566 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 354 Temperature: 1.050000 Total energy: -234.179686 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -234.179686 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -234.630004 (E_RNA) where: Base-Base interactions energy: -157.661 where: short stacking energy: -73.577 Base-Backbone interact. energy: -0.703 local terms energy: -76.265674 where: bonds (distance) C4'-P energy: -12.571 bonds (distance) P-C4' energy: -14.616 flat angles C4'-P-C4' energy: -15.002 flat angles P-C4'-P energy: -13.325 tors. eta vs tors. theta energy: -20.752 Dist. restrs. and SS energy: 0.450 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 354 Temperature: 1.100000 Total energy: -218.285020 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -218.285020 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -218.504526 (E_RNA) where: Base-Base interactions energy: -148.750 where: short stacking energy: -61.882 Base-Backbone interact. energy: -0.913 local terms energy: -68.842057 where: bonds (distance) C4'-P energy: -11.820 bonds (distance) P-C4' energy: -16.883 flat angles C4'-P-C4' energy: -16.981 flat angles P-C4'-P energy: -6.430 tors. eta vs tors. theta energy: -16.728 Dist. restrs. and SS energy: 0.220 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 354 Temperature: 1.150000 Total energy: -199.690461 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -199.690461 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -199.842658 (E_RNA) where: Base-Base interactions energy: -132.945 where: short stacking energy: -60.756 Base-Backbone interact. energy: 0.718 local terms energy: -67.615871 where: bonds (distance) C4'-P energy: -13.343 bonds (distance) P-C4' energy: -15.152 flat angles C4'-P-C4' energy: -9.995 flat angles P-C4'-P energy: -12.148 tors. eta vs tors. theta energy: -16.977 Dist. restrs. and SS energy: 0.152 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 354 Temperature: 1.200000 Total energy: -189.276706 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -189.276706 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -189.565325 (E_RNA) where: Base-Base interactions energy: -123.797 where: short stacking energy: -50.242 Base-Backbone interact. energy: -0.010 local terms energy: -65.759110 where: bonds (distance) C4'-P energy: -16.432 bonds (distance) P-C4' energy: -13.585 flat angles C4'-P-C4' energy: -13.951 flat angles P-C4'-P energy: -9.102 tors. eta vs tors. theta energy: -12.689 Dist. restrs. and SS energy: 0.289 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 354 Temperature: 1.250000 Total energy: -173.218636 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -173.218636 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -173.507541 (E_RNA) where: Base-Base interactions energy: -111.727 where: short stacking energy: -58.992 Base-Backbone interact. energy: -0.585 local terms energy: -61.196033 where: bonds (distance) C4'-P energy: -14.738 bonds (distance) P-C4' energy: -16.709 flat angles C4'-P-C4' energy: -10.853 flat angles P-C4'-P energy: -6.834 tors. eta vs tors. theta energy: -12.062 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: 9, replica: 4 ===================================== Write number: 354 Temperature: 1.300000 Total energy: -156.524925 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -156.524925 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -157.157381 (E_RNA) where: Base-Base interactions energy: -93.551 where: short stacking energy: -37.841 Base-Backbone interact. energy: -0.219 local terms energy: -63.387818 where: bonds (distance) C4'-P energy: -17.569 bonds (distance) P-C4' energy: -17.816 flat angles C4'-P-C4' energy: -12.237 flat angles P-C4'-P energy: -8.248 tors. eta vs tors. theta energy: -7.518 Dist. restrs. and SS energy: 0.632 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 354 Temperature: 1.350000 Total energy: -145.539346 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -145.539346 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -145.599253 (E_RNA) where: Base-Base interactions energy: -88.067 where: short stacking energy: -31.372 Base-Backbone interact. energy: -0.124 local terms energy: -57.408086 where: bonds (distance) C4'-P energy: -15.476 bonds (distance) P-C4' energy: -18.030 flat angles C4'-P-C4' energy: -13.441 flat angles P-C4'-P energy: -9.444 tors. eta vs tors. theta energy: -1.017 Dist. restrs. and SS energy: 0.060 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 355 Temperature: 0.900000 Total energy: -239.071398 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -239.071398 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -239.317788 (E_RNA) where: Base-Base interactions energy: -161.770 where: short stacking energy: -71.892 Base-Backbone interact. energy: -0.483 local terms energy: -77.064964 where: bonds (distance) C4'-P energy: -16.710 bonds (distance) P-C4' energy: -14.760 flat angles C4'-P-C4' energy: -13.231 flat angles P-C4'-P energy: -10.319 tors. eta vs tors. theta energy: -22.045 Dist. restrs. and SS energy: 0.246 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 355 Temperature: 0.950000 Total energy: -241.305749 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -241.305749 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -241.481263 (E_RNA) where: Base-Base interactions energy: -163.982 where: short stacking energy: -68.143 Base-Backbone interact. energy: -0.308 local terms energy: -77.190856 where: bonds (distance) C4'-P energy: -15.684 bonds (distance) P-C4' energy: -15.187 flat angles C4'-P-C4' energy: -16.224 flat angles P-C4'-P energy: -11.896 tors. eta vs tors. theta energy: -18.199 Dist. restrs. and SS energy: 0.176 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 355 Temperature: 1.000000 Total energy: -220.981682 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -220.981682 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -221.433287 (E_RNA) where: Base-Base interactions energy: -141.223 where: short stacking energy: -63.420 Base-Backbone interact. energy: -0.032 local terms energy: -80.178624 where: bonds (distance) C4'-P energy: -13.423 bonds (distance) P-C4' energy: -16.914 flat angles C4'-P-C4' energy: -18.690 flat angles P-C4'-P energy: -12.637 tors. eta vs tors. theta energy: -18.515 Dist. restrs. and SS energy: 0.452 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 355 Temperature: 1.050000 Total energy: -232.958320 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -232.958320 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -233.064296 (E_RNA) where: Base-Base interactions energy: -162.986 where: short stacking energy: -77.615 Base-Backbone interact. energy: -0.348 local terms energy: -69.730173 where: bonds (distance) C4'-P energy: -14.495 bonds (distance) P-C4' energy: -13.996 flat angles C4'-P-C4' energy: -12.357 flat angles P-C4'-P energy: -8.995 tors. eta vs tors. theta energy: -19.887 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: 9 ===================================== Write number: 355 Temperature: 1.100000 Total energy: -226.837447 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -226.837447 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -226.931713 (E_RNA) where: Base-Base interactions energy: -144.291 where: short stacking energy: -61.385 Base-Backbone interact. energy: -0.109 local terms energy: -82.531483 where: bonds (distance) C4'-P energy: -14.649 bonds (distance) P-C4' energy: -18.521 flat angles C4'-P-C4' energy: -13.608 flat angles P-C4'-P energy: -15.599 tors. eta vs tors. theta energy: -20.155 Dist. restrs. and SS energy: 0.094 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 355 Temperature: 1.150000 Total energy: -194.573437 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -194.573437 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -194.761907 (E_RNA) where: Base-Base interactions energy: -127.255 where: short stacking energy: -67.261 Base-Backbone interact. energy: -0.450 local terms energy: -67.056633 where: bonds (distance) C4'-P energy: -12.789 bonds (distance) P-C4' energy: -12.868 flat angles C4'-P-C4' energy: -14.329 flat angles P-C4'-P energy: -12.149 tors. eta vs tors. theta energy: -14.922 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: 5 ===================================== Write number: 355 Temperature: 1.200000 Total energy: -183.342352 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -183.342352 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -183.491192 (E_RNA) where: Base-Base interactions energy: -119.140 where: short stacking energy: -66.528 Base-Backbone interact. energy: -0.520 local terms energy: -63.831151 where: bonds (distance) C4'-P energy: -9.290 bonds (distance) P-C4' energy: -14.421 flat angles C4'-P-C4' energy: -14.652 flat angles P-C4'-P energy: -8.011 tors. eta vs tors. theta energy: -17.457 Dist. restrs. and SS energy: 0.149 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 355 Temperature: 1.250000 Total energy: -166.129371 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -166.129371 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -166.197546 (E_RNA) where: Base-Base interactions energy: -100.423 where: short stacking energy: -50.262 Base-Backbone interact. energy: -0.092 local terms energy: -65.682361 where: bonds (distance) C4'-P energy: -17.587 bonds (distance) P-C4' energy: -15.441 flat angles C4'-P-C4' energy: -17.669 flat angles P-C4'-P energy: -5.387 tors. eta vs tors. theta energy: -9.598 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: 3 ===================================== Write number: 355 Temperature: 1.300000 Total energy: -158.652751 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -158.652751 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -158.721704 (E_RNA) where: Base-Base interactions energy: -101.118 where: short stacking energy: -49.453 Base-Backbone interact. energy: -0.754 local terms energy: -56.850048 where: bonds (distance) C4'-P energy: -10.839 bonds (distance) P-C4' energy: -12.249 flat angles C4'-P-C4' energy: -12.197 flat angles P-C4'-P energy: -10.690 tors. eta vs tors. theta energy: -10.876 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: 2 ===================================== Write number: 355 Temperature: 1.350000 Total energy: -150.042319 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -150.042319 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -150.104092 (E_RNA) where: Base-Base interactions energy: -94.596 where: short stacking energy: -46.514 Base-Backbone interact. energy: -0.097 local terms energy: -55.411250 where: bonds (distance) C4'-P energy: -11.282 bonds (distance) P-C4' energy: -10.630 flat angles C4'-P-C4' energy: -13.399 flat angles P-C4'-P energy: -9.223 tors. eta vs tors. theta energy: -10.877 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: 1 ===================================== Write number: 356 Temperature: 0.900000 Total energy: -249.415219 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -249.415219 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -249.557189 (E_RNA) where: Base-Base interactions energy: -169.450 where: short stacking energy: -65.631 Base-Backbone interact. energy: 0.114 local terms energy: -80.220626 where: bonds (distance) C4'-P energy: -16.776 bonds (distance) P-C4' energy: -17.421 flat angles C4'-P-C4' energy: -16.856 flat angles P-C4'-P energy: -10.048 tors. eta vs tors. theta energy: -19.120 Dist. restrs. and SS energy: 0.142 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 356 Temperature: 0.950000 Total energy: -239.506914 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -239.506914 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -239.620809 (E_RNA) where: Base-Base interactions energy: -152.532 where: short stacking energy: -65.645 Base-Backbone interact. energy: -1.831 local terms energy: -85.257981 where: bonds (distance) C4'-P energy: -14.718 bonds (distance) P-C4' energy: -17.511 flat angles C4'-P-C4' energy: -20.119 flat angles P-C4'-P energy: -13.257 tors. eta vs tors. theta energy: -19.652 Dist. restrs. and SS energy: 0.114 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 356 Temperature: 1.000000 Total energy: -232.416355 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -232.416355 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -232.898386 (E_RNA) where: Base-Base interactions energy: -152.300 where: short stacking energy: -74.188 Base-Backbone interact. energy: 0.084 local terms energy: -80.682536 where: bonds (distance) C4'-P energy: -13.613 bonds (distance) P-C4' energy: -18.643 flat angles C4'-P-C4' energy: -15.197 flat angles P-C4'-P energy: -12.073 tors. eta vs tors. theta energy: -21.156 Dist. restrs. and SS energy: 0.482 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 356 Temperature: 1.050000 Total energy: -202.905403 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -202.905403 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -203.097838 (E_RNA) where: Base-Base interactions energy: -131.526 where: short stacking energy: -60.461 Base-Backbone interact. energy: -0.193 local terms energy: -71.378941 where: bonds (distance) C4'-P energy: -16.176 bonds (distance) P-C4' energy: -13.524 flat angles C4'-P-C4' energy: -14.694 flat angles P-C4'-P energy: -10.615 tors. eta vs tors. theta energy: -16.371 Dist. restrs. and SS energy: 0.192 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 356 Temperature: 1.100000 Total energy: -206.363131 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -206.363131 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -206.376088 (E_RNA) where: Base-Base interactions energy: -132.124 where: short stacking energy: -58.074 Base-Backbone interact. energy: -0.026 local terms energy: -74.225523 where: bonds (distance) C4'-P energy: -14.470 bonds (distance) P-C4' energy: -17.122 flat angles C4'-P-C4' energy: -15.679 flat angles P-C4'-P energy: -7.387 tors. eta vs tors. theta energy: -19.567 Dist. restrs. and SS energy: 0.013 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 356 Temperature: 1.150000 Total energy: -195.954796 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -195.954796 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -196.180956 (E_RNA) where: Base-Base interactions energy: -128.749 where: short stacking energy: -58.200 Base-Backbone interact. energy: -0.288 local terms energy: -67.144330 where: bonds (distance) C4'-P energy: -14.622 bonds (distance) P-C4' energy: -12.258 flat angles C4'-P-C4' energy: -16.210 flat angles P-C4'-P energy: -8.518 tors. eta vs tors. theta energy: -15.536 Dist. restrs. and SS energy: 0.226 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 356 Temperature: 1.200000 Total energy: -190.449946 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -190.449946 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -190.664466 (E_RNA) where: Base-Base interactions energy: -118.978 where: short stacking energy: -59.085 Base-Backbone interact. energy: -0.296 local terms energy: -71.390558 where: bonds (distance) C4'-P energy: -13.094 bonds (distance) P-C4' energy: -15.963 flat angles C4'-P-C4' energy: -13.342 flat angles P-C4'-P energy: -10.974 tors. eta vs tors. theta energy: -18.018 Dist. restrs. and SS energy: 0.215 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 356 Temperature: 1.250000 Total energy: -173.270275 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -173.270275 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -173.270275 (E_RNA) where: Base-Base interactions energy: -108.135 where: short stacking energy: -48.926 Base-Backbone interact. energy: -0.084 local terms energy: -65.050842 where: bonds (distance) C4'-P energy: -14.499 bonds (distance) P-C4' energy: -10.561 flat angles C4'-P-C4' energy: -19.219 flat angles P-C4'-P energy: -10.140 tors. eta vs tors. theta energy: -10.633 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 356 Temperature: 1.300000 Total energy: -186.641017 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -186.641017 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -186.924050 (E_RNA) where: Base-Base interactions energy: -122.095 where: short stacking energy: -58.381 Base-Backbone interact. energy: -0.139 local terms energy: -64.690440 where: bonds (distance) C4'-P energy: -12.457 bonds (distance) P-C4' energy: -14.175 flat angles C4'-P-C4' energy: -13.638 flat angles P-C4'-P energy: -12.075 tors. eta vs tors. theta energy: -12.346 Dist. restrs. and SS energy: 0.283 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 356 Temperature: 1.350000 Total energy: -146.437413 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -146.437413 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -146.679709 (E_RNA) where: Base-Base interactions energy: -86.928 where: short stacking energy: -36.810 Base-Backbone interact. energy: -0.068 local terms energy: -59.684296 where: bonds (distance) C4'-P energy: -14.847 bonds (distance) P-C4' energy: -15.508 flat angles C4'-P-C4' energy: -13.844 flat angles P-C4'-P energy: -13.455 tors. eta vs tors. theta energy: -2.031 Dist. restrs. and SS energy: 0.242 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 357 Temperature: 0.900000 Total energy: -239.994385 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -239.994385 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -240.583684 (E_RNA) where: Base-Base interactions energy: -158.128 where: short stacking energy: -73.798 Base-Backbone interact. energy: -0.651 local terms energy: -81.804781 where: bonds (distance) C4'-P energy: -14.255 bonds (distance) P-C4' energy: -18.394 flat angles C4'-P-C4' energy: -18.061 flat angles P-C4'-P energy: -11.416 tors. eta vs tors. theta energy: -19.679 Dist. restrs. and SS energy: 0.589 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 357 Temperature: 0.950000 Total energy: -235.154308 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -235.154308 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -235.512384 (E_RNA) where: Base-Base interactions energy: -152.525 where: short stacking energy: -61.199 Base-Backbone interact. energy: -0.020 local terms energy: -82.967849 where: bonds (distance) C4'-P energy: -17.160 bonds (distance) P-C4' energy: -17.824 flat angles C4'-P-C4' energy: -15.870 flat angles P-C4'-P energy: -11.383 tors. eta vs tors. theta energy: -20.730 Dist. restrs. and SS energy: 0.358 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 357 Temperature: 1.000000 Total energy: -234.889282 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -234.889282 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -235.531470 (E_RNA) where: Base-Base interactions energy: -155.504 where: short stacking energy: -65.621 Base-Backbone interact. energy: -2.039 local terms energy: -77.988920 where: bonds (distance) C4'-P energy: -17.090 bonds (distance) P-C4' energy: -15.669 flat angles C4'-P-C4' energy: -15.911 flat angles P-C4'-P energy: -10.750 tors. eta vs tors. theta energy: -18.569 Dist. restrs. and SS energy: 0.642 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 357 Temperature: 1.050000 Total energy: -235.170736 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -235.170736 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -235.445442 (E_RNA) where: Base-Base interactions energy: -157.390 where: short stacking energy: -70.015 Base-Backbone interact. energy: -0.108 local terms energy: -77.947816 where: bonds (distance) C4'-P energy: -13.990 bonds (distance) P-C4' energy: -15.177 flat angles C4'-P-C4' energy: -13.745 flat angles P-C4'-P energy: -12.900 tors. eta vs tors. theta energy: -22.135 Dist. restrs. and SS energy: 0.275 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 357 Temperature: 1.100000 Total energy: -216.928602 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -216.928602 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -217.025000 (E_RNA) where: Base-Base interactions energy: -144.268 where: short stacking energy: -63.463 Base-Backbone interact. energy: -0.381 local terms energy: -72.375995 where: bonds (distance) C4'-P energy: -11.547 bonds (distance) P-C4' energy: -17.389 flat angles C4'-P-C4' energy: -12.705 flat angles P-C4'-P energy: -11.133 tors. eta vs tors. theta energy: -19.601 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: 357 Temperature: 1.150000 Total energy: -192.186310 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -192.186310 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -192.195469 (E_RNA) where: Base-Base interactions energy: -118.273 where: short stacking energy: -54.501 Base-Backbone interact. energy: -0.662 local terms energy: -73.260789 where: bonds (distance) C4'-P energy: -15.476 bonds (distance) P-C4' energy: -14.377 flat angles C4'-P-C4' energy: -18.027 flat angles P-C4'-P energy: -13.535 tors. eta vs tors. theta energy: -11.846 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: 7, replica: 5 ===================================== Write number: 357 Temperature: 1.200000 Total energy: -178.403449 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -178.403449 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -178.518605 (E_RNA) where: Base-Base interactions energy: -110.833 where: short stacking energy: -53.985 Base-Backbone interact. energy: -0.181 local terms energy: -67.504666 where: bonds (distance) C4'-P energy: -13.672 bonds (distance) P-C4' energy: -15.325 flat angles C4'-P-C4' energy: -14.793 flat angles P-C4'-P energy: -11.618 tors. eta vs tors. theta energy: -12.097 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: 8, replica: 4 ===================================== Write number: 357 Temperature: 1.250000 Total energy: -189.068947 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -189.068947 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -189.093145 (E_RNA) where: Base-Base interactions energy: -120.174 where: short stacking energy: -52.792 Base-Backbone interact. energy: -0.047 local terms energy: -68.872222 where: bonds (distance) C4'-P energy: -13.417 bonds (distance) P-C4' energy: -16.509 flat angles C4'-P-C4' energy: -13.703 flat angles P-C4'-P energy: -10.556 tors. eta vs tors. theta energy: -14.689 Dist. restrs. and SS energy: 0.024 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 357 Temperature: 1.300000 Total energy: -173.012072 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -173.012072 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -173.085930 (E_RNA) where: Base-Base interactions energy: -108.328 where: short stacking energy: -53.420 Base-Backbone interact. energy: -0.264 local terms energy: -64.493941 where: bonds (distance) C4'-P energy: -16.407 bonds (distance) P-C4' energy: -13.084 flat angles C4'-P-C4' energy: -12.069 flat angles P-C4'-P energy: -11.600 tors. eta vs tors. theta energy: -11.333 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: 10, replica: 3 ===================================== Write number: 357 Temperature: 1.350000 Total energy: -159.754739 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -159.754739 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -160.220325 (E_RNA) where: Base-Base interactions energy: -100.592 where: short stacking energy: -43.575 Base-Backbone interact. energy: -0.107 local terms energy: -59.521224 where: bonds (distance) C4'-P energy: -14.519 bonds (distance) P-C4' energy: -13.475 flat angles C4'-P-C4' energy: -10.195 flat angles P-C4'-P energy: -12.400 tors. eta vs tors. theta energy: -8.931 Dist. restrs. and SS energy: 0.466 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 358 Temperature: 0.900000 Total energy: -244.197738 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -244.197738 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -244.603354 (E_RNA) where: Base-Base interactions energy: -166.301 where: short stacking energy: -77.470 Base-Backbone interact. energy: 0.047 local terms energy: -78.349520 where: bonds (distance) C4'-P energy: -16.096 bonds (distance) P-C4' energy: -10.791 flat angles C4'-P-C4' energy: -16.453 flat angles P-C4'-P energy: -12.213 tors. eta vs tors. theta energy: -22.796 Dist. restrs. and SS energy: 0.406 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 358 Temperature: 0.950000 Total energy: -239.954396 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -239.954396 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -240.632027 (E_RNA) where: Base-Base interactions energy: -156.925 where: short stacking energy: -75.693 Base-Backbone interact. energy: -0.464 local terms energy: -83.243897 where: bonds (distance) C4'-P energy: -15.857 bonds (distance) P-C4' energy: -17.709 flat angles C4'-P-C4' energy: -19.424 flat angles P-C4'-P energy: -9.204 tors. eta vs tors. theta energy: -21.050 Dist. restrs. and SS energy: 0.678 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 358 Temperature: 1.000000 Total energy: -234.668452 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -234.668452 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -235.029665 (E_RNA) where: Base-Base interactions energy: -156.815 where: short stacking energy: -69.636 Base-Backbone interact. energy: -0.586 local terms energy: -77.628675 where: bonds (distance) C4'-P energy: -12.968 bonds (distance) P-C4' energy: -14.589 flat angles C4'-P-C4' energy: -18.845 flat angles P-C4'-P energy: -8.584 tors. eta vs tors. theta energy: -22.643 Dist. restrs. and SS energy: 0.361 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 358 Temperature: 1.050000 Total energy: -241.940139 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -241.940139 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -242.582936 (E_RNA) where: Base-Base interactions energy: -160.041 where: short stacking energy: -70.328 Base-Backbone interact. energy: 0.603 local terms energy: -83.145021 where: bonds (distance) C4'-P energy: -12.503 bonds (distance) P-C4' energy: -19.550 flat angles C4'-P-C4' energy: -17.790 flat angles P-C4'-P energy: -11.442 tors. eta vs tors. theta energy: -21.861 Dist. restrs. and SS energy: 0.643 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 358 Temperature: 1.100000 Total energy: -198.786048 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -198.786048 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -199.330646 (E_RNA) where: Base-Base interactions energy: -131.063 where: short stacking energy: -57.577 Base-Backbone interact. energy: -0.856 local terms energy: -67.411557 where: bonds (distance) C4'-P energy: -13.190 bonds (distance) P-C4' energy: -13.558 flat angles C4'-P-C4' energy: -14.842 flat angles P-C4'-P energy: -10.667 tors. eta vs tors. theta energy: -15.155 Dist. restrs. and SS energy: 0.545 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 358 Temperature: 1.150000 Total energy: -215.577270 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -215.577270 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -215.605079 (E_RNA) where: Base-Base interactions energy: -137.448 where: short stacking energy: -62.188 Base-Backbone interact. energy: -0.696 local terms energy: -77.461146 where: bonds (distance) C4'-P energy: -15.542 bonds (distance) P-C4' energy: -16.051 flat angles C4'-P-C4' energy: -17.443 flat angles P-C4'-P energy: -8.988 tors. eta vs tors. theta energy: -19.437 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: 4 ===================================== Write number: 358 Temperature: 1.200000 Total energy: -170.659338 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -170.659338 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -170.683655 (E_RNA) where: Base-Base interactions energy: -99.963 where: short stacking energy: -53.718 Base-Backbone interact. energy: -0.084 local terms energy: -70.636869 where: bonds (distance) C4'-P energy: -11.450 bonds (distance) P-C4' energy: -17.159 flat angles C4'-P-C4' energy: -13.721 flat angles P-C4'-P energy: -11.451 tors. eta vs tors. theta energy: -16.856 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: 5 ===================================== Write number: 358 Temperature: 1.250000 Total energy: -209.069570 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -209.069570 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -209.219055 (E_RNA) where: Base-Base interactions energy: -134.213 where: short stacking energy: -64.076 Base-Backbone interact. energy: -0.280 local terms energy: -74.725688 where: bonds (distance) C4'-P energy: -15.364 bonds (distance) P-C4' energy: -11.072 flat angles C4'-P-C4' energy: -13.420 flat angles P-C4'-P energy: -14.682 tors. eta vs tors. theta energy: -20.187 Dist. restrs. and SS energy: 0.149 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 358 Temperature: 1.300000 Total energy: -159.153292 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -159.153292 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -159.172085 (E_RNA) where: Base-Base interactions energy: -97.428 where: short stacking energy: -39.161 Base-Backbone interact. energy: -0.225 local terms energy: -61.519012 where: bonds (distance) C4'-P energy: -13.343 bonds (distance) P-C4' energy: -17.512 flat angles C4'-P-C4' energy: -14.339 flat angles P-C4'-P energy: -6.842 tors. eta vs tors. theta energy: -9.483 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: 2 ===================================== Write number: 358 Temperature: 1.350000 Total energy: -171.851355 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -171.851355 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -171.998108 (E_RNA) where: Base-Base interactions energy: -122.762 where: short stacking energy: -58.335 Base-Backbone interact. energy: -0.226 local terms energy: -49.009799 where: bonds (distance) C4'-P energy: -6.570 bonds (distance) P-C4' energy: -15.937 flat angles C4'-P-C4' energy: -8.432 flat angles P-C4'-P energy: -5.088 tors. eta vs tors. theta energy: -12.983 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: 1, replica: 1 ===================================== Write number: 359 Temperature: 0.900000 Total energy: -241.038560 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -241.038560 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -241.356320 (E_RNA) where: Base-Base interactions energy: -162.920 where: short stacking energy: -76.320 Base-Backbone interact. energy: -0.002 local terms energy: -78.434904 where: bonds (distance) C4'-P energy: -14.164 bonds (distance) P-C4' energy: -17.129 flat angles C4'-P-C4' energy: -17.804 flat angles P-C4'-P energy: -13.118 tors. eta vs tors. theta energy: -16.221 Dist. restrs. and SS energy: 0.318 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 359 Temperature: 0.950000 Total energy: -246.560990 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -246.560990 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -246.752151 (E_RNA) where: Base-Base interactions energy: -168.852 where: short stacking energy: -69.677 Base-Backbone interact. energy: -0.118 local terms energy: -77.782556 where: bonds (distance) C4'-P energy: -13.213 bonds (distance) P-C4' energy: -15.071 flat angles C4'-P-C4' energy: -16.668 flat angles P-C4'-P energy: -10.168 tors. eta vs tors. theta energy: -22.662 Dist. restrs. and SS energy: 0.191 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 359 Temperature: 1.000000 Total energy: -219.936790 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -219.936790 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -220.388238 (E_RNA) where: Base-Base interactions energy: -146.220 where: short stacking energy: -69.904 Base-Backbone interact. energy: -0.051 local terms energy: -74.116345 where: bonds (distance) C4'-P energy: -15.728 bonds (distance) P-C4' energy: -12.896 flat angles C4'-P-C4' energy: -16.634 flat angles P-C4'-P energy: -10.452 tors. eta vs tors. theta energy: -18.405 Dist. restrs. and SS energy: 0.451 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 359 Temperature: 1.050000 Total energy: -224.309756 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -224.309756 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -225.074633 (E_RNA) where: Base-Base interactions energy: -152.707 where: short stacking energy: -60.326 Base-Backbone interact. energy: 0.311 local terms energy: -72.678308 where: bonds (distance) C4'-P energy: -15.910 bonds (distance) P-C4' energy: -15.015 flat angles C4'-P-C4' energy: -12.550 flat angles P-C4'-P energy: -11.237 tors. eta vs tors. theta energy: -17.967 Dist. restrs. and SS energy: 0.765 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 359 Temperature: 1.100000 Total energy: -200.890384 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -200.890384 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -201.058088 (E_RNA) where: Base-Base interactions energy: -127.786 where: short stacking energy: -55.549 Base-Backbone interact. energy: -0.025 local terms energy: -73.247440 where: bonds (distance) C4'-P energy: -16.450 bonds (distance) P-C4' energy: -15.044 flat angles C4'-P-C4' energy: -16.375 flat angles P-C4'-P energy: -10.070 tors. eta vs tors. theta energy: -15.308 Dist. restrs. and SS energy: 0.168 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 359 Temperature: 1.150000 Total energy: -209.519629 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -209.519629 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -209.578330 (E_RNA) where: Base-Base interactions energy: -145.597 where: short stacking energy: -61.901 Base-Backbone interact. energy: -0.105 local terms energy: -63.876081 where: bonds (distance) C4'-P energy: -15.572 bonds (distance) P-C4' energy: -12.370 flat angles C4'-P-C4' energy: -17.197 flat angles P-C4'-P energy: -1.636 tors. eta vs tors. theta energy: -17.101 Dist. restrs. and SS energy: 0.059 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 359 Temperature: 1.200000 Total energy: -180.243638 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -180.243638 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -180.255853 (E_RNA) where: Base-Base interactions energy: -108.683 where: short stacking energy: -58.105 Base-Backbone interact. energy: -2.091 local terms energy: -69.482270 where: bonds (distance) C4'-P energy: -14.796 bonds (distance) P-C4' energy: -19.088 flat angles C4'-P-C4' energy: -14.169 flat angles P-C4'-P energy: -9.687 tors. eta vs tors. theta energy: -11.742 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: 8, replica: 3 ===================================== Write number: 359 Temperature: 1.250000 Total energy: -173.434287 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -173.434287 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -174.003249 (E_RNA) where: Base-Base interactions energy: -114.105 where: short stacking energy: -55.739 Base-Backbone interact. energy: -0.071 local terms energy: -59.826486 where: bonds (distance) C4'-P energy: -2.903 bonds (distance) P-C4' energy: -16.297 flat angles C4'-P-C4' energy: -13.436 flat angles P-C4'-P energy: -9.486 tors. eta vs tors. theta energy: -17.705 Dist. restrs. and SS energy: 0.569 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 359 Temperature: 1.300000 Total energy: -181.416821 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -181.416821 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -181.777041 (E_RNA) where: Base-Base interactions energy: -124.294 where: short stacking energy: -53.145 Base-Backbone interact. energy: -1.297 local terms energy: -56.185979 where: bonds (distance) C4'-P energy: -5.043 bonds (distance) P-C4' energy: -14.824 flat angles C4'-P-C4' energy: -14.098 flat angles P-C4'-P energy: -6.973 tors. eta vs tors. theta energy: -15.248 Dist. restrs. and SS energy: 0.360 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 359 Temperature: 1.350000 Total energy: -156.803003 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -156.803003 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -156.871360 (E_RNA) where: Base-Base interactions energy: -92.178 where: short stacking energy: -41.379 Base-Backbone interact. energy: -0.611 local terms energy: -64.082607 where: bonds (distance) C4'-P energy: -14.549 bonds (distance) P-C4' energy: -14.110 flat angles C4'-P-C4' energy: -15.633 flat angles P-C4'-P energy: -12.206 tors. eta vs tors. theta energy: -7.585 Dist. restrs. and SS energy: 0.068 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 360 Temperature: 0.900000 Total energy: -243.253819 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -243.253819 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -243.485306 (E_RNA) where: Base-Base interactions energy: -159.109 where: short stacking energy: -60.477 Base-Backbone interact. energy: -0.679 local terms energy: -83.697430 where: bonds (distance) C4'-P energy: -14.125 bonds (distance) P-C4' energy: -18.858 flat angles C4'-P-C4' energy: -17.750 flat angles P-C4'-P energy: -8.703 tors. eta vs tors. theta energy: -24.262 Dist. restrs. and SS energy: 0.231 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 360 Temperature: 0.950000 Total energy: -241.065279 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -241.065279 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -241.303418 (E_RNA) where: Base-Base interactions energy: -156.033 where: short stacking energy: -66.659 Base-Backbone interact. energy: -0.424 local terms energy: -84.846527 where: bonds (distance) C4'-P energy: -15.240 bonds (distance) P-C4' energy: -16.967 flat angles C4'-P-C4' energy: -16.806 flat angles P-C4'-P energy: -13.493 tors. eta vs tors. theta energy: -22.341 Dist. restrs. and SS energy: 0.238 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 360 Temperature: 1.000000 Total energy: -227.303370 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -227.303370 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -227.751494 (E_RNA) where: Base-Base interactions energy: -154.737 where: short stacking energy: -66.660 Base-Backbone interact. energy: -0.695 local terms energy: -72.319822 where: bonds (distance) C4'-P energy: -10.633 bonds (distance) P-C4' energy: -15.933 flat angles C4'-P-C4' energy: -12.822 flat angles P-C4'-P energy: -11.479 tors. eta vs tors. theta energy: -21.454 Dist. restrs. and SS energy: 0.448 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 360 Temperature: 1.050000 Total energy: -233.177227 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -233.177227 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -233.422435 (E_RNA) where: Base-Base interactions energy: -162.656 where: short stacking energy: -74.383 Base-Backbone interact. energy: -0.434 local terms energy: -70.332231 where: bonds (distance) C4'-P energy: -11.095 bonds (distance) P-C4' energy: -13.051 flat angles C4'-P-C4' energy: -15.715 flat angles P-C4'-P energy: -10.220 tors. eta vs tors. theta energy: -20.251 Dist. restrs. and SS energy: 0.245 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 360 Temperature: 1.100000 Total energy: -219.726866 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -219.726866 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -219.801540 (E_RNA) where: Base-Base interactions energy: -144.529 where: short stacking energy: -62.248 Base-Backbone interact. energy: -0.004 local terms energy: -75.269007 where: bonds (distance) C4'-P energy: -16.621 bonds (distance) P-C4' energy: -16.557 flat angles C4'-P-C4' energy: -15.033 flat angles P-C4'-P energy: -10.855 tors. eta vs tors. theta energy: -16.204 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: 6, replica: 9 ===================================== Write number: 360 Temperature: 1.150000 Total energy: -185.668492 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -185.668492 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -185.728038 (E_RNA) where: Base-Base interactions energy: -112.344 where: short stacking energy: -55.002 Base-Backbone interact. energy: -0.138 local terms energy: -73.246958 where: bonds (distance) C4'-P energy: -17.028 bonds (distance) P-C4' energy: -15.200 flat angles C4'-P-C4' energy: -12.316 flat angles P-C4'-P energy: -11.001 tors. eta vs tors. theta energy: -17.703 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: 10 ===================================== Write number: 360 Temperature: 1.200000 Total energy: -182.407967 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -182.407967 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -182.416759 (E_RNA) where: Base-Base interactions energy: -115.811 where: short stacking energy: -60.178 Base-Backbone interact. energy: -0.415 local terms energy: -66.190040 where: bonds (distance) C4'-P energy: -12.821 bonds (distance) P-C4' energy: -9.729 flat angles C4'-P-C4' energy: -16.486 flat angles P-C4'-P energy: -11.271 tors. eta vs tors. theta energy: -15.883 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: 8, replica: 3 ===================================== Write number: 360 Temperature: 1.250000 Total energy: -161.510172 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -161.510172 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -161.510172 (E_RNA) where: Base-Base interactions energy: -92.564 where: short stacking energy: -36.831 Base-Backbone interact. energy: -0.495 local terms energy: -68.451222 where: bonds (distance) C4'-P energy: -16.638 bonds (distance) P-C4' energy: -15.403 flat angles C4'-P-C4' energy: -17.876 flat angles P-C4'-P energy: -8.362 tors. eta vs tors. theta energy: -10.172 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: 9, replica: 2 ===================================== Write number: 360 Temperature: 1.300000 Total energy: -160.600137 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -160.600137 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -160.825398 (E_RNA) where: Base-Base interactions energy: -106.235 where: short stacking energy: -46.765 Base-Backbone interact. energy: -0.051 local terms energy: -54.538674 where: bonds (distance) C4'-P energy: -10.736 bonds (distance) P-C4' energy: -12.156 flat angles C4'-P-C4' energy: -14.314 flat angles P-C4'-P energy: -8.601 tors. eta vs tors. theta energy: -8.731 Dist. restrs. and SS energy: 0.225 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 360 Temperature: 1.350000 Total energy: -178.362887 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -178.362887 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -178.369585 (E_RNA) where: Base-Base interactions energy: -116.810 where: short stacking energy: -51.127 Base-Backbone interact. energy: -0.366 local terms energy: -61.193942 where: bonds (distance) C4'-P energy: -14.176 bonds (distance) P-C4' energy: -12.963 flat angles C4'-P-C4' energy: -10.536 flat angles P-C4'-P energy: -8.175 tors. eta vs tors. theta energy: -15.345 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: 6 ===================================== Write number: 361 Temperature: 0.900000 Total energy: -239.699779 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -239.699779 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -240.222108 (E_RNA) where: Base-Base interactions energy: -164.315 where: short stacking energy: -75.377 Base-Backbone interact. energy: 0.881 local terms energy: -76.788043 where: bonds (distance) C4'-P energy: -13.360 bonds (distance) P-C4' energy: -16.723 flat angles C4'-P-C4' energy: -18.170 flat angles P-C4'-P energy: -10.392 tors. eta vs tors. theta energy: -18.143 Dist. restrs. and SS energy: 0.522 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 361 Temperature: 0.950000 Total energy: -236.843149 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -236.843149 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -237.409897 (E_RNA) where: Base-Base interactions energy: -158.149 where: short stacking energy: -72.482 Base-Backbone interact. energy: -0.141 local terms energy: -79.119483 where: bonds (distance) C4'-P energy: -16.176 bonds (distance) P-C4' energy: -14.172 flat angles C4'-P-C4' energy: -18.010 flat angles P-C4'-P energy: -10.938 tors. eta vs tors. theta energy: -19.823 Dist. restrs. and SS energy: 0.567 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 361 Temperature: 1.000000 Total energy: -207.303253 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -207.303253 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -207.556177 (E_RNA) where: Base-Base interactions energy: -131.639 where: short stacking energy: -55.105 Base-Backbone interact. energy: -0.555 local terms energy: -75.361516 where: bonds (distance) C4'-P energy: -17.401 bonds (distance) P-C4' energy: -12.948 flat angles C4'-P-C4' energy: -16.796 flat angles P-C4'-P energy: -11.247 tors. eta vs tors. theta energy: -16.969 Dist. restrs. and SS energy: 0.253 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 361 Temperature: 1.050000 Total energy: -212.023065 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -212.023065 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -212.437644 (E_RNA) where: Base-Base interactions energy: -134.752 where: short stacking energy: -61.841 Base-Backbone interact. energy: -1.241 local terms energy: -76.445109 where: bonds (distance) C4'-P energy: -17.907 bonds (distance) P-C4' energy: -15.278 flat angles C4'-P-C4' energy: -15.444 flat angles P-C4'-P energy: -12.500 tors. eta vs tors. theta energy: -15.316 Dist. restrs. and SS energy: 0.415 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 361 Temperature: 1.100000 Total energy: -201.276243 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -201.276243 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -201.720427 (E_RNA) where: Base-Base interactions energy: -127.043 where: short stacking energy: -63.781 Base-Backbone interact. energy: -0.087 local terms energy: -74.590710 where: bonds (distance) C4'-P energy: -15.617 bonds (distance) P-C4' energy: -15.700 flat angles C4'-P-C4' energy: -14.372 flat angles P-C4'-P energy: -12.154 tors. eta vs tors. theta energy: -16.747 Dist. restrs. and SS energy: 0.444 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 361 Temperature: 1.150000 Total energy: -186.468793 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -186.468793 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -186.468793 (E_RNA) where: Base-Base interactions energy: -120.767 where: short stacking energy: -51.080 Base-Backbone interact. energy: -0.968 local terms energy: -64.733611 where: bonds (distance) C4'-P energy: -11.194 bonds (distance) P-C4' energy: -16.040 flat angles C4'-P-C4' energy: -16.032 flat angles P-C4'-P energy: -9.489 tors. eta vs tors. theta energy: -11.979 Dist. restrs. and SS energy: 0.000 (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: 361 Temperature: 1.200000 Total energy: -181.370508 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -181.370508 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -181.370508 (E_RNA) where: Base-Base interactions energy: -115.899 where: short stacking energy: -58.679 Base-Backbone interact. energy: -0.077 local terms energy: -65.394737 where: bonds (distance) C4'-P energy: -12.416 bonds (distance) P-C4' energy: -18.087 flat angles C4'-P-C4' energy: -16.592 flat angles P-C4'-P energy: -9.980 tors. eta vs tors. theta energy: -8.319 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 361 Temperature: 1.250000 Total energy: -173.560684 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -173.560684 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -173.628389 (E_RNA) where: Base-Base interactions energy: -109.141 where: short stacking energy: -46.743 Base-Backbone interact. energy: -0.304 local terms energy: -64.182861 where: bonds (distance) C4'-P energy: -15.422 bonds (distance) P-C4' energy: -15.517 flat angles C4'-P-C4' energy: -16.197 flat angles P-C4'-P energy: -6.481 tors. eta vs tors. theta energy: -10.566 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: 3 ===================================== Write number: 361 Temperature: 1.300000 Total energy: -147.038394 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -147.038394 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -147.126320 (E_RNA) where: Base-Base interactions energy: -101.579 where: short stacking energy: -52.978 Base-Backbone interact. energy: -1.190 local terms energy: -44.357195 where: bonds (distance) C4'-P energy: -11.825 bonds (distance) P-C4' energy: -2.105 flat angles C4'-P-C4' energy: -14.362 flat angles P-C4'-P energy: -5.798 tors. eta vs tors. theta energy: -10.268 Dist. restrs. and SS energy: 0.088 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 361 Temperature: 1.350000 Total energy: -173.189500 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -173.189500 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -173.309567 (E_RNA) where: Base-Base interactions energy: -107.985 where: short stacking energy: -59.240 Base-Backbone interact. energy: -0.462 local terms energy: -64.862873 where: bonds (distance) C4'-P energy: -14.818 bonds (distance) P-C4' energy: -15.138 flat angles C4'-P-C4' energy: -11.460 flat angles P-C4'-P energy: -7.248 tors. eta vs tors. theta energy: -16.199 Dist. restrs. and SS energy: 0.120 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 362 Temperature: 0.900000 Total energy: -247.717511 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -247.717511 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -247.933250 (E_RNA) where: Base-Base interactions energy: -168.075 where: short stacking energy: -71.629 Base-Backbone interact. energy: -0.758 local terms energy: -79.100009 where: bonds (distance) C4'-P energy: -13.873 bonds (distance) P-C4' energy: -16.195 flat angles C4'-P-C4' energy: -17.583 flat angles P-C4'-P energy: -11.479 tors. eta vs tors. theta energy: -19.969 Dist. restrs. and SS energy: 0.216 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 362 Temperature: 0.950000 Total energy: -222.434974 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -222.434974 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -222.502552 (E_RNA) where: Base-Base interactions energy: -136.732 where: short stacking energy: -60.879 Base-Backbone interact. energy: -1.023 local terms energy: -84.747366 where: bonds (distance) C4'-P energy: -17.918 bonds (distance) P-C4' energy: -17.999 flat angles C4'-P-C4' energy: -18.415 flat angles P-C4'-P energy: -11.713 tors. eta vs tors. theta energy: -18.702 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: 3, replica: 1 ===================================== Write number: 362 Temperature: 1.000000 Total energy: -219.503756 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -219.503756 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -219.709470 (E_RNA) where: Base-Base interactions energy: -139.996 where: short stacking energy: -73.210 Base-Backbone interact. energy: -0.494 local terms energy: -79.219241 where: bonds (distance) C4'-P energy: -15.551 bonds (distance) P-C4' energy: -15.249 flat angles C4'-P-C4' energy: -15.568 flat angles P-C4'-P energy: -11.588 tors. eta vs tors. theta energy: -21.263 Dist. restrs. and SS energy: 0.206 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 362 Temperature: 1.050000 Total energy: -221.440614 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -221.440614 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -221.539286 (E_RNA) where: Base-Base interactions energy: -149.641 where: short stacking energy: -63.947 Base-Backbone interact. energy: -0.602 local terms energy: -71.296866 where: bonds (distance) C4'-P energy: -14.399 bonds (distance) P-C4' energy: -12.807 flat angles C4'-P-C4' energy: -16.959 flat angles P-C4'-P energy: -9.819 tors. eta vs tors. theta energy: -17.313 Dist. restrs. and SS energy: 0.099 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 362 Temperature: 1.100000 Total energy: -198.280197 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -198.280197 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -198.355132 (E_RNA) where: Base-Base interactions energy: -130.682 where: short stacking energy: -61.980 Base-Backbone interact. energy: -0.264 local terms energy: -67.409009 where: bonds (distance) C4'-P energy: -11.809 bonds (distance) P-C4' energy: -16.284 flat angles C4'-P-C4' energy: -16.678 flat angles P-C4'-P energy: -11.794 tors. eta vs tors. theta energy: -10.844 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: 6, replica: 4 ===================================== Write number: 362 Temperature: 1.150000 Total energy: -201.826295 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -201.826295 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -202.397916 (E_RNA) where: Base-Base interactions energy: -139.853 where: short stacking energy: -69.434 Base-Backbone interact. energy: -0.032 local terms energy: -62.512239 where: bonds (distance) C4'-P energy: -11.919 bonds (distance) P-C4' energy: -11.276 flat angles C4'-P-C4' energy: -12.752 flat angles P-C4'-P energy: -10.853 tors. eta vs tors. theta energy: -15.711 Dist. restrs. and SS energy: 0.572 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 362 Temperature: 1.200000 Total energy: -188.137220 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -188.137220 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -188.356331 (E_RNA) where: Base-Base interactions energy: -121.784 where: short stacking energy: -60.310 Base-Backbone interact. energy: -0.513 local terms energy: -66.059023 where: bonds (distance) C4'-P energy: -14.258 bonds (distance) P-C4' energy: -16.024 flat angles C4'-P-C4' energy: -14.658 flat angles P-C4'-P energy: -9.893 tors. eta vs tors. theta energy: -11.226 Dist. restrs. and SS energy: 0.219 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 362 Temperature: 1.250000 Total energy: -178.525085 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -178.525085 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -178.611732 (E_RNA) where: Base-Base interactions energy: -116.682 where: short stacking energy: -59.987 Base-Backbone interact. energy: -0.001 local terms energy: -61.928352 where: bonds (distance) C4'-P energy: -14.695 bonds (distance) P-C4' energy: -13.231 flat angles C4'-P-C4' energy: -15.808 flat angles P-C4'-P energy: -5.294 tors. eta vs tors. theta energy: -12.902 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: 9, replica: 5 ===================================== Write number: 362 Temperature: 1.300000 Total energy: -184.688857 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -184.688857 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -184.793701 (E_RNA) where: Base-Base interactions energy: -118.502 where: short stacking energy: -52.738 Base-Backbone interact. energy: -0.069 local terms energy: -66.222335 where: bonds (distance) C4'-P energy: -17.073 bonds (distance) P-C4' energy: -7.079 flat angles C4'-P-C4' energy: -14.190 flat angles P-C4'-P energy: -11.586 tors. eta vs tors. theta energy: -16.293 Dist. restrs. and SS energy: 0.105 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 362 Temperature: 1.350000 Total energy: -159.125775 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -159.125775 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -159.245963 (E_RNA) where: Base-Base interactions energy: -100.096 where: short stacking energy: -46.035 Base-Backbone interact. energy: -0.076 local terms energy: -59.074584 where: bonds (distance) C4'-P energy: -10.167 bonds (distance) P-C4' energy: -17.859 flat angles C4'-P-C4' energy: -10.986 flat angles P-C4'-P energy: -9.019 tors. eta vs tors. theta energy: -11.043 Dist. restrs. and SS energy: 0.120 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 363 Temperature: 0.900000 Total energy: -249.687530 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -249.687530 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -249.838366 (E_RNA) where: Base-Base interactions energy: -172.570 where: short stacking energy: -71.678 Base-Backbone interact. energy: -0.001 local terms energy: -77.267111 where: bonds (distance) C4'-P energy: -15.365 bonds (distance) P-C4' energy: -16.694 flat angles C4'-P-C4' energy: -14.775 flat angles P-C4'-P energy: -6.152 tors. eta vs tors. theta energy: -24.281 Dist. restrs. and SS energy: 0.151 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 363 Temperature: 0.950000 Total energy: -233.483402 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -233.483402 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -233.492496 (E_RNA) where: Base-Base interactions energy: -154.211 where: short stacking energy: -67.844 Base-Backbone interact. energy: -0.603 local terms energy: -78.678398 where: bonds (distance) C4'-P energy: -16.378 bonds (distance) P-C4' energy: -18.848 flat angles C4'-P-C4' energy: -16.023 flat angles P-C4'-P energy: -6.245 tors. eta vs tors. theta energy: -21.184 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: 3, replica: 6 ===================================== Write number: 363 Temperature: 1.000000 Total energy: -226.495318 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -226.495318 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -227.031516 (E_RNA) where: Base-Base interactions energy: -148.880 where: short stacking energy: -67.886 Base-Backbone interact. energy: -0.157 local terms energy: -77.995281 where: bonds (distance) C4'-P energy: -14.300 bonds (distance) P-C4' energy: -13.700 flat angles C4'-P-C4' energy: -17.104 flat angles P-C4'-P energy: -13.722 tors. eta vs tors. theta energy: -19.170 Dist. restrs. and SS energy: 0.536 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 363 Temperature: 1.050000 Total energy: -225.535156 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -225.535156 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -225.554996 (E_RNA) where: Base-Base interactions energy: -145.343 where: short stacking energy: -79.906 Base-Backbone interact. energy: -0.243 local terms energy: -79.969076 where: bonds (distance) C4'-P energy: -15.930 bonds (distance) P-C4' energy: -15.282 flat angles C4'-P-C4' energy: -14.721 flat angles P-C4'-P energy: -10.628 tors. eta vs tors. theta energy: -23.408 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: 8 ===================================== Write number: 363 Temperature: 1.100000 Total energy: -200.693524 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -200.693524 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -200.703904 (E_RNA) where: Base-Base interactions energy: -131.862 where: short stacking energy: -59.528 Base-Backbone interact. energy: -0.045 local terms energy: -68.796809 where: bonds (distance) C4'-P energy: -15.675 bonds (distance) P-C4' energy: -17.511 flat angles C4'-P-C4' energy: -14.807 flat angles P-C4'-P energy: -11.219 tors. eta vs tors. theta energy: -9.585 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: 2 ===================================== Write number: 363 Temperature: 1.150000 Total energy: -199.984910 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -199.984910 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -200.763301 (E_RNA) where: Base-Base interactions energy: -123.344 where: short stacking energy: -63.493 Base-Backbone interact. energy: -0.102 local terms energy: -77.317588 where: bonds (distance) C4'-P energy: -17.383 bonds (distance) P-C4' energy: -12.444 flat angles C4'-P-C4' energy: -15.137 flat angles P-C4'-P energy: -12.116 tors. eta vs tors. theta energy: -20.237 Dist. restrs. and SS energy: 0.778 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 363 Temperature: 1.200000 Total energy: -181.754438 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -181.754438 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -181.760468 (E_RNA) where: Base-Base interactions energy: -124.753 where: short stacking energy: -56.717 Base-Backbone interact. energy: -0.028 local terms energy: -56.979210 where: bonds (distance) C4'-P energy: -13.580 bonds (distance) P-C4' energy: -19.535 flat angles C4'-P-C4' energy: -6.842 flat angles P-C4'-P energy: -9.827 tors. eta vs tors. theta energy: -7.194 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: 8, replica: 5 ===================================== Write number: 363 Temperature: 1.250000 Total energy: -171.963667 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -171.963667 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -172.010690 (E_RNA) where: Base-Base interactions energy: -117.333 where: short stacking energy: -57.591 Base-Backbone interact. energy: -0.098 local terms energy: -54.579917 where: bonds (distance) C4'-P energy: -15.554 bonds (distance) P-C4' energy: -14.698 flat angles C4'-P-C4' energy: -4.885 flat angles P-C4'-P energy: -9.962 tors. eta vs tors. theta energy: -9.481 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: 9 ===================================== Write number: 363 Temperature: 1.300000 Total energy: -183.486729 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -183.486729 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -183.569044 (E_RNA) where: Base-Base interactions energy: -108.935 where: short stacking energy: -48.935 Base-Backbone interact. energy: -0.100 local terms energy: -74.534266 where: bonds (distance) C4'-P energy: -12.673 bonds (distance) P-C4' energy: -17.727 flat angles C4'-P-C4' energy: -17.693 flat angles P-C4'-P energy: -12.353 tors. eta vs tors. theta energy: -14.088 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: 10, replica: 3 ===================================== Write number: 363 Temperature: 1.350000 Total energy: -157.051359 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -157.051359 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -157.108935 (E_RNA) where: Base-Base interactions energy: -102.562 where: short stacking energy: -37.525 Base-Backbone interact. energy: -0.511 local terms energy: -54.036797 where: bonds (distance) C4'-P energy: -7.366 bonds (distance) P-C4' energy: -10.304 flat angles C4'-P-C4' energy: -17.068 flat angles P-C4'-P energy: -12.612 tors. eta vs tors. theta energy: -6.686 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: 1 ===================================== Write number: 364 Temperature: 0.900000 Total energy: -247.599940 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -247.599940 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -248.107219 (E_RNA) where: Base-Base interactions energy: -160.905 where: short stacking energy: -72.164 Base-Backbone interact. energy: -0.549 local terms energy: -86.653668 where: bonds (distance) C4'-P energy: -18.031 bonds (distance) P-C4' energy: -15.778 flat angles C4'-P-C4' energy: -18.686 flat angles P-C4'-P energy: -10.203 tors. eta vs tors. theta energy: -23.956 Dist. restrs. and SS energy: 0.507 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 364 Temperature: 0.950000 Total energy: -233.050285 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -233.050285 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -233.185172 (E_RNA) where: Base-Base interactions energy: -155.775 where: short stacking energy: -62.988 Base-Backbone interact. energy: -0.069 local terms energy: -77.340738 where: bonds (distance) C4'-P energy: -11.466 bonds (distance) P-C4' energy: -16.709 flat angles C4'-P-C4' energy: -14.063 flat angles P-C4'-P energy: -14.267 tors. eta vs tors. theta energy: -20.835 Dist. restrs. and SS energy: 0.135 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 364 Temperature: 1.000000 Total energy: -231.471899 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -231.471899 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -231.916421 (E_RNA) where: Base-Base interactions energy: -154.246 where: short stacking energy: -57.122 Base-Backbone interact. energy: -0.597 local terms energy: -77.073646 where: bonds (distance) C4'-P energy: -17.177 bonds (distance) P-C4' energy: -16.091 flat angles C4'-P-C4' energy: -16.713 flat angles P-C4'-P energy: -10.878 tors. eta vs tors. theta energy: -16.214 Dist. restrs. and SS energy: 0.445 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 364 Temperature: 1.050000 Total energy: -228.653547 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -228.653547 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -228.911693 (E_RNA) where: Base-Base interactions energy: -151.798 where: short stacking energy: -71.180 Base-Backbone interact. energy: -1.115 local terms energy: -75.998521 where: bonds (distance) C4'-P energy: -12.118 bonds (distance) P-C4' energy: -16.054 flat angles C4'-P-C4' energy: -16.361 flat angles P-C4'-P energy: -11.528 tors. eta vs tors. theta energy: -19.937 Dist. restrs. and SS energy: 0.258 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 364 Temperature: 1.100000 Total energy: -187.901542 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -187.901542 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -188.000958 (E_RNA) where: Base-Base interactions energy: -114.313 where: short stacking energy: -53.625 Base-Backbone interact. energy: -0.011 local terms energy: -73.677109 where: bonds (distance) C4'-P energy: -15.856 bonds (distance) P-C4' energy: -13.685 flat angles C4'-P-C4' energy: -17.442 flat angles P-C4'-P energy: -12.620 tors. eta vs tors. theta energy: -14.074 Dist. restrs. and SS energy: 0.099 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 364 Temperature: 1.150000 Total energy: -197.207755 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -197.207755 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -197.263165 (E_RNA) where: Base-Base interactions energy: -128.120 where: short stacking energy: -60.121 Base-Backbone interact. energy: -0.742 local terms energy: -68.400649 where: bonds (distance) C4'-P energy: -12.335 bonds (distance) P-C4' energy: -15.144 flat angles C4'-P-C4' energy: -14.447 flat angles P-C4'-P energy: -11.789 tors. eta vs tors. theta energy: -14.686 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: 7, replica: 5 ===================================== Write number: 364 Temperature: 1.200000 Total energy: -165.287058 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -165.287058 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -165.346635 (E_RNA) where: Base-Base interactions energy: -106.797 where: short stacking energy: -49.950 Base-Backbone interact. energy: -0.113 local terms energy: -58.436728 where: bonds (distance) C4'-P energy: -8.906 bonds (distance) P-C4' energy: -14.469 flat angles C4'-P-C4' energy: -16.782 flat angles P-C4'-P energy: -5.998 tors. eta vs tors. theta energy: -12.281 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: 8, replica: 4 ===================================== Write number: 364 Temperature: 1.250000 Total energy: -158.919935 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -158.919935 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -158.995104 (E_RNA) where: Base-Base interactions energy: -102.785 where: short stacking energy: -47.600 Base-Backbone interact. energy: -0.499 local terms energy: -55.711550 where: bonds (distance) C4'-P energy: -14.713 bonds (distance) P-C4' energy: -13.381 flat angles C4'-P-C4' energy: -11.558 flat angles P-C4'-P energy: -11.166 tors. eta vs tors. theta energy: -4.895 Dist. restrs. and SS energy: 0.075 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 364 Temperature: 1.300000 Total energy: -178.075599 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -178.075599 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -178.075599 (E_RNA) where: Base-Base interactions energy: -118.104 where: short stacking energy: -61.893 Base-Backbone interact. energy: -0.621 local terms energy: -59.350839 where: bonds (distance) C4'-P energy: -6.144 bonds (distance) P-C4' energy: -11.165 flat angles C4'-P-C4' energy: -17.362 flat angles P-C4'-P energy: -9.402 tors. eta vs tors. theta energy: -15.278 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: 10, replica: 3 ===================================== Write number: 364 Temperature: 1.350000 Total energy: -165.501796 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -165.501796 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -165.783368 (E_RNA) where: Base-Base interactions energy: -104.675 where: short stacking energy: -48.482 Base-Backbone interact. energy: -0.187 local terms energy: -60.920590 where: bonds (distance) C4'-P energy: -13.427 bonds (distance) P-C4' energy: -18.380 flat angles C4'-P-C4' energy: -6.218 flat angles P-C4'-P energy: -10.580 tors. eta vs tors. theta energy: -12.316 Dist. restrs. and SS energy: 0.282 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 365 Temperature: 0.900000 Total energy: -246.534826 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -246.534826 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -246.612077 (E_RNA) where: Base-Base interactions energy: -166.696 where: short stacking energy: -75.742 Base-Backbone interact. energy: -0.525 local terms energy: -79.390898 where: bonds (distance) C4'-P energy: -11.029 bonds (distance) P-C4' energy: -18.020 flat angles C4'-P-C4' energy: -15.822 flat angles P-C4'-P energy: -14.460 tors. eta vs tors. theta energy: -20.060 Dist. restrs. and SS energy: 0.077 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 365 Temperature: 0.950000 Total energy: -238.585305 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -238.585305 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -238.711177 (E_RNA) where: Base-Base interactions energy: -166.959 where: short stacking energy: -68.609 Base-Backbone interact. energy: -0.047 local terms energy: -71.704221 where: bonds (distance) C4'-P energy: -12.812 bonds (distance) P-C4' energy: -16.567 flat angles C4'-P-C4' energy: -14.771 flat angles P-C4'-P energy: -11.002 tors. eta vs tors. theta energy: -16.552 Dist. restrs. and SS energy: 0.126 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 365 Temperature: 1.000000 Total energy: -234.965098 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -234.965098 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -235.571773 (E_RNA) where: Base-Base interactions energy: -150.821 where: short stacking energy: -66.966 Base-Backbone interact. energy: -0.470 local terms energy: -84.280832 where: bonds (distance) C4'-P energy: -14.336 bonds (distance) P-C4' energy: -16.868 flat angles C4'-P-C4' energy: -17.904 flat angles P-C4'-P energy: -13.178 tors. eta vs tors. theta energy: -21.995 Dist. restrs. and SS energy: 0.607 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 365 Temperature: 1.050000 Total energy: -228.082804 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -228.082804 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -228.171772 (E_RNA) where: Base-Base interactions energy: -154.435 where: short stacking energy: -65.032 Base-Backbone interact. energy: -0.301 local terms energy: -73.436150 where: bonds (distance) C4'-P energy: -15.716 bonds (distance) P-C4' energy: -15.350 flat angles C4'-P-C4' energy: -15.798 flat angles P-C4'-P energy: -8.053 tors. eta vs tors. theta energy: -18.519 Dist. restrs. and SS energy: 0.089 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 365 Temperature: 1.100000 Total energy: -202.357045 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -202.357045 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -202.357045 (E_RNA) where: Base-Base interactions energy: -124.921 where: short stacking energy: -58.587 Base-Backbone interact. energy: 0.122 local terms energy: -77.557687 where: bonds (distance) C4'-P energy: -11.880 bonds (distance) P-C4' energy: -16.668 flat angles C4'-P-C4' energy: -16.147 flat angles P-C4'-P energy: -13.095 tors. eta vs tors. theta energy: -19.767 Dist. restrs. and SS energy: -0.000 (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: 365 Temperature: 1.150000 Total energy: -164.049573 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -164.049573 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -164.088927 (E_RNA) where: Base-Base interactions energy: -98.693 where: short stacking energy: -50.181 Base-Backbone interact. energy: -0.549 local terms energy: -64.846886 where: bonds (distance) C4'-P energy: -16.221 bonds (distance) P-C4' energy: -17.468 flat angles C4'-P-C4' energy: -15.432 flat angles P-C4'-P energy: -7.211 tors. eta vs tors. theta energy: -8.515 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: 365 Temperature: 1.200000 Total energy: -190.058407 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -190.058407 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -190.225418 (E_RNA) where: Base-Base interactions energy: -123.911 where: short stacking energy: -58.917 Base-Backbone interact. energy: -0.040 local terms energy: -66.275136 where: bonds (distance) C4'-P energy: -14.718 bonds (distance) P-C4' energy: -14.259 flat angles C4'-P-C4' energy: -11.581 flat angles P-C4'-P energy: -5.764 tors. eta vs tors. theta energy: -19.954 Dist. restrs. and SS energy: 0.167 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 365 Temperature: 1.250000 Total energy: -163.344008 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -163.344008 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -163.360771 (E_RNA) where: Base-Base interactions energy: -105.547 where: short stacking energy: -49.355 Base-Backbone interact. energy: -0.262 local terms energy: -57.552114 where: bonds (distance) C4'-P energy: -18.957 bonds (distance) P-C4' energy: -14.120 flat angles C4'-P-C4' energy: -9.191 flat angles P-C4'-P energy: -9.000 tors. eta vs tors. theta energy: -6.283 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: 365 Temperature: 1.300000 Total energy: -158.474778 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -158.474778 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -158.498160 (E_RNA) where: Base-Base interactions energy: -85.736 where: short stacking energy: -35.597 Base-Backbone interact. energy: -0.191 local terms energy: -72.570970 where: bonds (distance) C4'-P energy: -15.117 bonds (distance) P-C4' energy: -17.411 flat angles C4'-P-C4' energy: -13.532 flat angles P-C4'-P energy: -9.331 tors. eta vs tors. theta energy: -17.180 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: 3 ===================================== Write number: 365 Temperature: 1.350000 Total energy: -154.957702 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -154.957702 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -155.033938 (E_RNA) where: Base-Base interactions energy: -97.689 where: short stacking energy: -43.327 Base-Backbone interact. energy: -0.454 local terms energy: -56.891389 where: bonds (distance) C4'-P energy: -11.755 bonds (distance) P-C4' energy: -13.480 flat angles C4'-P-C4' energy: -17.260 flat angles P-C4'-P energy: -4.953 tors. eta vs tors. theta energy: -9.443 Dist. restrs. and SS energy: 0.076 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 366 Temperature: 0.900000 Total energy: -238.106818 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -238.106818 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -238.156093 (E_RNA) where: Base-Base interactions energy: -158.486 where: short stacking energy: -70.307 Base-Backbone interact. energy: -0.017 local terms energy: -79.653166 where: bonds (distance) C4'-P energy: -12.229 bonds (distance) P-C4' energy: -17.328 flat angles C4'-P-C4' energy: -18.393 flat angles P-C4'-P energy: -10.538 tors. eta vs tors. theta energy: -21.166 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: 1 ===================================== Write number: 366 Temperature: 0.950000 Total energy: -242.427499 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -242.427499 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -242.811560 (E_RNA) where: Base-Base interactions energy: -161.542 where: short stacking energy: -68.771 Base-Backbone interact. energy: -0.141 local terms energy: -81.128610 where: bonds (distance) C4'-P energy: -12.507 bonds (distance) P-C4' energy: -17.082 flat angles C4'-P-C4' energy: -16.837 flat angles P-C4'-P energy: -12.918 tors. eta vs tors. theta energy: -21.786 Dist. restrs. and SS energy: 0.384 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 366 Temperature: 1.000000 Total energy: -238.978589 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -238.978589 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -239.570747 (E_RNA) where: Base-Base interactions energy: -159.187 where: short stacking energy: -74.625 Base-Backbone interact. energy: -0.049 local terms energy: -80.334471 where: bonds (distance) C4'-P energy: -12.235 bonds (distance) P-C4' energy: -15.756 flat angles C4'-P-C4' energy: -16.766 flat angles P-C4'-P energy: -12.171 tors. eta vs tors. theta energy: -23.406 Dist. restrs. and SS energy: 0.592 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 366 Temperature: 1.050000 Total energy: -235.166956 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -235.166956 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -235.833942 (E_RNA) where: Base-Base interactions energy: -159.327 where: short stacking energy: -68.519 Base-Backbone interact. energy: -0.072 local terms energy: -76.435354 where: bonds (distance) C4'-P energy: -16.722 bonds (distance) P-C4' energy: -13.897 flat angles C4'-P-C4' energy: -15.608 flat angles P-C4'-P energy: -6.554 tors. eta vs tors. theta energy: -23.654 Dist. restrs. and SS energy: 0.667 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 366 Temperature: 1.100000 Total energy: -227.249033 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -227.249033 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -228.088412 (E_RNA) where: Base-Base interactions energy: -158.583 where: short stacking energy: -65.246 Base-Backbone interact. energy: 0.326 local terms energy: -69.831547 where: bonds (distance) C4'-P energy: -14.081 bonds (distance) P-C4' energy: -12.951 flat angles C4'-P-C4' energy: -16.019 flat angles P-C4'-P energy: -9.196 tors. eta vs tors. theta energy: -17.584 Dist. restrs. and SS energy: 0.839 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 366 Temperature: 1.150000 Total energy: -196.749885 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -196.749885 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -197.243033 (E_RNA) where: Base-Base interactions energy: -135.306 where: short stacking energy: -49.767 Base-Backbone interact. energy: -0.334 local terms energy: -61.603426 where: bonds (distance) C4'-P energy: -12.164 bonds (distance) P-C4' energy: -14.659 flat angles C4'-P-C4' energy: -17.043 flat angles P-C4'-P energy: -7.133 tors. eta vs tors. theta energy: -10.605 Dist. restrs. and SS energy: 0.493 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 366 Temperature: 1.200000 Total energy: -190.611506 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -190.611506 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -190.669657 (E_RNA) where: Base-Base interactions energy: -124.403 where: short stacking energy: -57.120 Base-Backbone interact. energy: -1.170 local terms energy: -65.095973 where: bonds (distance) C4'-P energy: -12.591 bonds (distance) P-C4' energy: -14.144 flat angles C4'-P-C4' energy: -12.420 flat angles P-C4'-P energy: -8.682 tors. eta vs tors. theta energy: -17.259 Dist. restrs. and SS energy: 0.058 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 366 Temperature: 1.250000 Total energy: -198.865437 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -198.865437 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -199.057892 (E_RNA) where: Base-Base interactions energy: -133.697 where: short stacking energy: -68.134 Base-Backbone interact. energy: -0.025 local terms energy: -65.335839 where: bonds (distance) C4'-P energy: -15.026 bonds (distance) P-C4' energy: -11.677 flat angles C4'-P-C4' energy: -13.914 flat angles P-C4'-P energy: -6.436 tors. eta vs tors. theta energy: -18.283 Dist. restrs. and SS energy: 0.192 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 366 Temperature: 1.300000 Total energy: -151.507275 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -151.507275 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -151.778877 (E_RNA) where: Base-Base interactions energy: -96.490 where: short stacking energy: -49.447 Base-Backbone interact. energy: -0.047 local terms energy: -55.242416 where: bonds (distance) C4'-P energy: -10.349 bonds (distance) P-C4' energy: -17.837 flat angles C4'-P-C4' energy: -11.306 flat angles P-C4'-P energy: -6.395 tors. eta vs tors. theta energy: -9.356 Dist. restrs. and SS energy: 0.272 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 366 Temperature: 1.350000 Total energy: -145.932932 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -145.932932 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -145.932932 (E_RNA) where: Base-Base interactions energy: -94.944 where: short stacking energy: -41.693 Base-Backbone interact. energy: -0.210 local terms energy: -50.779814 where: bonds (distance) C4'-P energy: -12.367 bonds (distance) P-C4' energy: -13.109 flat angles C4'-P-C4' energy: -11.032 flat angles P-C4'-P energy: -4.273 tors. eta vs tors. theta energy: -10.000 Dist. restrs. and SS energy: -0.000 (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: 367 Temperature: 0.900000 Total energy: -244.969374 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -244.969374 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -245.145986 (E_RNA) where: Base-Base interactions energy: -159.527 where: short stacking energy: -70.049 Base-Backbone interact. energy: -0.495 local terms energy: -85.123976 where: bonds (distance) C4'-P energy: -12.308 bonds (distance) P-C4' energy: -15.132 flat angles C4'-P-C4' energy: -19.086 flat angles P-C4'-P energy: -14.065 tors. eta vs tors. theta energy: -24.533 Dist. restrs. and SS energy: 0.177 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 367 Temperature: 0.950000 Total energy: -238.813354 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -238.813354 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -239.176552 (E_RNA) where: Base-Base interactions energy: -164.249 where: short stacking energy: -67.722 Base-Backbone interact. energy: -0.099 local terms energy: -74.828326 where: bonds (distance) C4'-P energy: -15.447 bonds (distance) P-C4' energy: -17.247 flat angles C4'-P-C4' energy: -15.427 flat angles P-C4'-P energy: -9.487 tors. eta vs tors. theta energy: -17.221 Dist. restrs. and SS energy: 0.363 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 367 Temperature: 1.000000 Total energy: -232.259163 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -232.259163 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -232.699083 (E_RNA) where: Base-Base interactions energy: -155.844 where: short stacking energy: -60.400 Base-Backbone interact. energy: -0.228 local terms energy: -76.626651 where: bonds (distance) C4'-P energy: -15.481 bonds (distance) P-C4' energy: -17.739 flat angles C4'-P-C4' energy: -13.907 flat angles P-C4'-P energy: -12.001 tors. eta vs tors. theta energy: -17.499 Dist. restrs. and SS energy: 0.440 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 367 Temperature: 1.050000 Total energy: -239.923442 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -239.923442 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -240.026204 (E_RNA) where: Base-Base interactions energy: -164.165 where: short stacking energy: -66.681 Base-Backbone interact. energy: -0.480 local terms energy: -75.381207 where: bonds (distance) C4'-P energy: -16.581 bonds (distance) P-C4' energy: -12.751 flat angles C4'-P-C4' energy: -17.546 flat angles P-C4'-P energy: -9.236 tors. eta vs tors. theta energy: -19.268 Dist. restrs. and SS energy: 0.103 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 367 Temperature: 1.100000 Total energy: -212.635468 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -212.635468 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -213.074593 (E_RNA) where: Base-Base interactions energy: -141.302 where: short stacking energy: -58.980 Base-Backbone interact. energy: -0.415 local terms energy: -71.357629 where: bonds (distance) C4'-P energy: -16.197 bonds (distance) P-C4' energy: -14.187 flat angles C4'-P-C4' energy: -17.061 flat angles P-C4'-P energy: -10.286 tors. eta vs tors. theta energy: -13.627 Dist. restrs. and SS energy: 0.439 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 367 Temperature: 1.150000 Total energy: -209.161324 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -209.161324 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -209.325945 (E_RNA) where: Base-Base interactions energy: -142.082 where: short stacking energy: -62.194 Base-Backbone interact. energy: -0.104 local terms energy: -67.140494 where: bonds (distance) C4'-P energy: -12.317 bonds (distance) P-C4' energy: -15.417 flat angles C4'-P-C4' energy: -14.904 flat angles P-C4'-P energy: -5.724 tors. eta vs tors. theta energy: -18.777 Dist. restrs. and SS energy: 0.165 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 367 Temperature: 1.200000 Total energy: -185.968083 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -185.968083 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -186.180679 (E_RNA) where: Base-Base interactions energy: -122.954 where: short stacking energy: -48.962 Base-Backbone interact. energy: -0.050 local terms energy: -63.177294 where: bonds (distance) C4'-P energy: -11.717 bonds (distance) P-C4' energy: -16.894 flat angles C4'-P-C4' energy: -12.871 flat angles P-C4'-P energy: -7.263 tors. eta vs tors. theta energy: -14.432 Dist. restrs. and SS energy: 0.213 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 367 Temperature: 1.250000 Total energy: -189.037757 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -189.037757 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -189.186882 (E_RNA) where: Base-Base interactions energy: -124.564 where: short stacking energy: -52.099 Base-Backbone interact. energy: -0.486 local terms energy: -64.136602 where: bonds (distance) C4'-P energy: -17.071 bonds (distance) P-C4' energy: -13.999 flat angles C4'-P-C4' energy: -15.145 flat angles P-C4'-P energy: -5.469 tors. eta vs tors. theta energy: -12.452 Dist. restrs. and SS energy: 0.149 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 367 Temperature: 1.300000 Total energy: -168.825043 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -168.825043 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -168.839508 (E_RNA) where: Base-Base interactions energy: -107.576 where: short stacking energy: -46.891 Base-Backbone interact. energy: -1.198 local terms energy: -60.065569 where: bonds (distance) C4'-P energy: -13.592 bonds (distance) P-C4' energy: -13.319 flat angles C4'-P-C4' energy: -14.437 flat angles P-C4'-P energy: -8.877 tors. eta vs tors. theta energy: -9.841 Dist. restrs. and SS energy: 0.014 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 367 Temperature: 1.350000 Total energy: -157.240438 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -157.240438 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -157.462528 (E_RNA) where: Base-Base interactions energy: -102.838 where: short stacking energy: -46.419 Base-Backbone interact. energy: -0.173 local terms energy: -54.451045 where: bonds (distance) C4'-P energy: -11.278 bonds (distance) P-C4' energy: -16.435 flat angles C4'-P-C4' energy: -13.543 flat angles P-C4'-P energy: -4.286 tors. eta vs tors. theta energy: -8.909 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: 1, replica: 6 ===================================== Write number: 368 Temperature: 0.900000 Total energy: -244.833539 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -244.833539 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -245.109387 (E_RNA) where: Base-Base interactions energy: -168.159 where: short stacking energy: -70.869 Base-Backbone interact. energy: -0.026 local terms energy: -76.924263 where: bonds (distance) C4'-P energy: -16.135 bonds (distance) P-C4' energy: -14.250 flat angles C4'-P-C4' energy: -14.409 flat angles P-C4'-P energy: -12.560 tors. eta vs tors. theta energy: -19.570 Dist. restrs. and SS energy: 0.276 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 368 Temperature: 0.950000 Total energy: -251.858978 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -251.858978 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -252.221111 (E_RNA) where: Base-Base interactions energy: -170.507 where: short stacking energy: -71.150 Base-Backbone interact. energy: -0.246 local terms energy: -81.468125 where: bonds (distance) C4'-P energy: -17.075 bonds (distance) P-C4' energy: -15.803 flat angles C4'-P-C4' energy: -15.532 flat angles P-C4'-P energy: -12.354 tors. eta vs tors. theta energy: -20.705 Dist. restrs. and SS energy: 0.362 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 368 Temperature: 1.000000 Total energy: -241.431436 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -241.431436 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -241.456318 (E_RNA) where: Base-Base interactions energy: -157.509 where: short stacking energy: -64.267 Base-Backbone interact. energy: -1.067 local terms energy: -82.880269 where: bonds (distance) C4'-P energy: -17.099 bonds (distance) P-C4' energy: -17.656 flat angles C4'-P-C4' energy: -16.488 flat angles P-C4'-P energy: -12.945 tors. eta vs tors. theta energy: -18.692 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: 2 ===================================== Write number: 368 Temperature: 1.050000 Total energy: -229.912232 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -229.912232 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -230.200480 (E_RNA) where: Base-Base interactions energy: -162.185 where: short stacking energy: -65.735 Base-Backbone interact. energy: -0.088 local terms energy: -67.927824 where: bonds (distance) C4'-P energy: -15.353 bonds (distance) P-C4' energy: -11.767 flat angles C4'-P-C4' energy: -14.872 flat angles P-C4'-P energy: -3.362 tors. eta vs tors. theta energy: -22.574 Dist. restrs. and SS energy: 0.288 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 368 Temperature: 1.100000 Total energy: -213.149022 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -213.149022 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -213.791945 (E_RNA) where: Base-Base interactions energy: -150.273 where: short stacking energy: -64.306 Base-Backbone interact. energy: -0.430 local terms energy: -63.088614 where: bonds (distance) C4'-P energy: -11.972 bonds (distance) P-C4' energy: -11.011 flat angles C4'-P-C4' energy: -14.990 flat angles P-C4'-P energy: -8.000 tors. eta vs tors. theta energy: -17.116 Dist. restrs. and SS energy: 0.643 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 368 Temperature: 1.150000 Total energy: -209.824936 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -209.824936 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -209.829812 (E_RNA) where: Base-Base interactions energy: -134.002 where: short stacking energy: -66.404 Base-Backbone interact. energy: 0.484 local terms energy: -76.312487 where: bonds (distance) C4'-P energy: -15.236 bonds (distance) P-C4' energy: -14.763 flat angles C4'-P-C4' energy: -16.354 flat angles P-C4'-P energy: -10.003 tors. eta vs tors. theta energy: -19.957 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: 7, replica: 3 ===================================== Write number: 368 Temperature: 1.200000 Total energy: -180.956067 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -180.956067 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -180.994255 (E_RNA) where: Base-Base interactions energy: -118.338 where: short stacking energy: -51.843 Base-Backbone interact. energy: -0.068 local terms energy: -62.589047 where: bonds (distance) C4'-P energy: -11.712 bonds (distance) P-C4' energy: -12.558 flat angles C4'-P-C4' energy: -15.011 flat angles P-C4'-P energy: -9.383 tors. eta vs tors. theta energy: -13.925 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: 8, replica: 5 ===================================== Write number: 368 Temperature: 1.250000 Total energy: -159.166554 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -159.166554 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -159.339752 (E_RNA) where: Base-Base interactions energy: -102.838 where: short stacking energy: -50.134 Base-Backbone interact. energy: -0.158 local terms energy: -56.343402 where: bonds (distance) C4'-P energy: -15.993 bonds (distance) P-C4' energy: -10.162 flat angles C4'-P-C4' energy: -12.801 flat angles P-C4'-P energy: -6.161 tors. eta vs tors. theta energy: -11.226 Dist. restrs. and SS energy: 0.173 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 368 Temperature: 1.300000 Total energy: -178.740335 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -178.740335 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -178.792875 (E_RNA) where: Base-Base interactions energy: -115.204 where: short stacking energy: -54.927 Base-Backbone interact. energy: -0.220 local terms energy: -63.369067 where: bonds (distance) C4'-P energy: -14.492 bonds (distance) P-C4' energy: -12.154 flat angles C4'-P-C4' energy: -16.376 flat angles P-C4'-P energy: -9.538 tors. eta vs tors. theta energy: -10.810 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: 9 ===================================== Write number: 368 Temperature: 1.350000 Total energy: -157.246463 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -157.246463 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -157.279488 (E_RNA) where: Base-Base interactions energy: -105.814 where: short stacking energy: -53.584 Base-Backbone interact. energy: -0.013 local terms energy: -51.452076 where: bonds (distance) C4'-P energy: -14.542 bonds (distance) P-C4' energy: -0.997 flat angles C4'-P-C4' energy: -10.418 flat angles P-C4'-P energy: -14.138 tors. eta vs tors. theta energy: -11.358 Dist. restrs. and SS energy: 0.033 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 369 Temperature: 0.900000 Total energy: -231.054321 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -231.054321 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -231.367768 (E_RNA) where: Base-Base interactions energy: -153.764 where: short stacking energy: -63.775 Base-Backbone interact. energy: -0.034 local terms energy: -77.570674 where: bonds (distance) C4'-P energy: -15.164 bonds (distance) P-C4' energy: -18.045 flat angles C4'-P-C4' energy: -16.321 flat angles P-C4'-P energy: -7.690 tors. eta vs tors. theta energy: -20.351 Dist. restrs. and SS energy: 0.313 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 369 Temperature: 0.950000 Total energy: -227.230166 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -227.230166 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -227.288529 (E_RNA) where: Base-Base interactions energy: -145.701 where: short stacking energy: -65.914 Base-Backbone interact. energy: -0.005 local terms energy: -81.582326 where: bonds (distance) C4'-P energy: -14.656 bonds (distance) P-C4' energy: -14.082 flat angles C4'-P-C4' energy: -18.485 flat angles P-C4'-P energy: -12.255 tors. eta vs tors. theta energy: -22.105 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: 3, replica: 7 ===================================== Write number: 369 Temperature: 1.000000 Total energy: -238.279747 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -238.279747 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -238.458447 (E_RNA) where: Base-Base interactions energy: -167.944 where: short stacking energy: -66.011 Base-Backbone interact. energy: -0.777 local terms energy: -69.737351 where: bonds (distance) C4'-P energy: -9.167 bonds (distance) P-C4' energy: -15.003 flat angles C4'-P-C4' energy: -14.405 flat angles P-C4'-P energy: -9.468 tors. eta vs tors. theta energy: -21.694 Dist. restrs. and SS energy: 0.179 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 369 Temperature: 1.050000 Total energy: -234.414094 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -234.414094 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -234.767384 (E_RNA) where: Base-Base interactions energy: -163.228 where: short stacking energy: -68.953 Base-Backbone interact. energy: -0.156 local terms energy: -71.383082 where: bonds (distance) C4'-P energy: -15.980 bonds (distance) P-C4' energy: -11.380 flat angles C4'-P-C4' energy: -14.968 flat angles P-C4'-P energy: -7.780 tors. eta vs tors. theta energy: -21.274 Dist. restrs. and SS energy: 0.353 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 369 Temperature: 1.100000 Total energy: -220.059329 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -220.059329 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -220.271521 (E_RNA) where: Base-Base interactions energy: -142.488 where: short stacking energy: -63.917 Base-Backbone interact. energy: -0.027 local terms energy: -77.756912 where: bonds (distance) C4'-P energy: -16.350 bonds (distance) P-C4' energy: -14.376 flat angles C4'-P-C4' energy: -16.274 flat angles P-C4'-P energy: -10.363 tors. eta vs tors. theta energy: -20.393 Dist. restrs. and SS energy: 0.212 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 369 Temperature: 1.150000 Total energy: -174.844926 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -174.844926 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -174.942413 (E_RNA) where: Base-Base interactions energy: -108.480 where: short stacking energy: -59.984 Base-Backbone interact. energy: 0.617 local terms energy: -67.079131 where: bonds (distance) C4'-P energy: -13.754 bonds (distance) P-C4' energy: -16.389 flat angles C4'-P-C4' energy: -13.915 flat angles P-C4'-P energy: -11.902 tors. eta vs tors. theta energy: -11.120 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: 8 ===================================== Write number: 369 Temperature: 1.200000 Total energy: -195.228989 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -195.228989 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -195.363939 (E_RNA) where: Base-Base interactions energy: -130.462 where: short stacking energy: -57.741 Base-Backbone interact. energy: -0.856 local terms energy: -64.045103 where: bonds (distance) C4'-P energy: -9.200 bonds (distance) P-C4' energy: -15.653 flat angles C4'-P-C4' energy: -13.111 flat angles P-C4'-P energy: -8.893 tors. eta vs tors. theta energy: -17.187 Dist. restrs. and SS energy: 0.135 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 369 Temperature: 1.250000 Total energy: -166.899772 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -166.899772 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -166.945476 (E_RNA) where: Base-Base interactions energy: -109.971 where: short stacking energy: -44.638 Base-Backbone interact. energy: -0.032 local terms energy: -56.942481 where: bonds (distance) C4'-P energy: -11.007 bonds (distance) P-C4' energy: -15.107 flat angles C4'-P-C4' energy: -14.638 flat angles P-C4'-P energy: -9.093 tors. eta vs tors. theta energy: -7.097 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: 369 Temperature: 1.300000 Total energy: -160.472053 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -160.472053 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -160.502396 (E_RNA) where: Base-Base interactions energy: -101.970 where: short stacking energy: -52.009 Base-Backbone interact. energy: -0.089 local terms energy: -58.443667 where: bonds (distance) C4'-P energy: -11.009 bonds (distance) P-C4' energy: -15.687 flat angles C4'-P-C4' energy: -12.416 flat angles P-C4'-P energy: -8.422 tors. eta vs tors. theta energy: -10.909 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: 369 Temperature: 1.350000 Total energy: -185.327395 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -185.327395 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -185.327395 (E_RNA) where: Base-Base interactions energy: -119.691 where: short stacking energy: -58.029 Base-Backbone interact. energy: -0.065 local terms energy: -65.570998 where: bonds (distance) C4'-P energy: -10.511 bonds (distance) P-C4' energy: -14.322 flat angles C4'-P-C4' energy: -15.565 flat angles P-C4'-P energy: -11.638 tors. eta vs tors. theta energy: -13.534 Dist. restrs. and SS energy: 0.000 (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: 370 Temperature: 0.900000 Total energy: -237.989127 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -237.989127 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -238.136782 (E_RNA) where: Base-Base interactions energy: -163.482 where: short stacking energy: -66.015 Base-Backbone interact. energy: -1.009 local terms energy: -73.645962 where: bonds (distance) C4'-P energy: -13.095 bonds (distance) P-C4' energy: -14.675 flat angles C4'-P-C4' energy: -16.507 flat angles P-C4'-P energy: -10.266 tors. eta vs tors. theta energy: -19.102 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: 1 ===================================== Write number: 370 Temperature: 0.950000 Total energy: -213.388742 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -213.388742 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -213.854331 (E_RNA) where: Base-Base interactions energy: -140.243 where: short stacking energy: -50.435 Base-Backbone interact. energy: -0.789 local terms energy: -72.822628 where: bonds (distance) C4'-P energy: -18.423 bonds (distance) P-C4' energy: -12.757 flat angles C4'-P-C4' energy: -15.547 flat angles P-C4'-P energy: -12.676 tors. eta vs tors. theta energy: -13.420 Dist. restrs. and SS energy: 0.466 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 370 Temperature: 1.000000 Total energy: -230.843671 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -230.843671 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -231.173326 (E_RNA) where: Base-Base interactions energy: -154.226 where: short stacking energy: -62.461 Base-Backbone interact. energy: -0.569 local terms energy: -76.377632 where: bonds (distance) C4'-P energy: -11.002 bonds (distance) P-C4' energy: -19.116 flat angles C4'-P-C4' energy: -16.077 flat angles P-C4'-P energy: -11.286 tors. eta vs tors. theta energy: -18.896 Dist. restrs. and SS energy: 0.330 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 370 Temperature: 1.050000 Total energy: -237.145007 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -237.145007 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -237.627812 (E_RNA) where: Base-Base interactions energy: -159.778 where: short stacking energy: -70.433 Base-Backbone interact. energy: -0.317 local terms energy: -77.533405 where: bonds (distance) C4'-P energy: -18.336 bonds (distance) P-C4' energy: -9.246 flat angles C4'-P-C4' energy: -15.859 flat angles P-C4'-P energy: -11.491 tors. eta vs tors. theta energy: -22.602 Dist. restrs. and SS energy: 0.483 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 370 Temperature: 1.100000 Total energy: -190.430371 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -190.430371 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -190.475801 (E_RNA) where: Base-Base interactions energy: -119.696 where: short stacking energy: -64.781 Base-Backbone interact. energy: -0.189 local terms energy: -70.590088 where: bonds (distance) C4'-P energy: -16.975 bonds (distance) P-C4' energy: -15.477 flat angles C4'-P-C4' energy: -11.420 flat angles P-C4'-P energy: -9.987 tors. eta vs tors. theta energy: -16.731 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: 3 ===================================== Write number: 370 Temperature: 1.150000 Total energy: -189.163357 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -189.163357 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -189.266450 (E_RNA) where: Base-Base interactions energy: -128.165 where: short stacking energy: -61.340 Base-Backbone interact. energy: -0.143 local terms energy: -60.958179 where: bonds (distance) C4'-P energy: -12.391 bonds (distance) P-C4' energy: -14.415 flat angles C4'-P-C4' energy: -15.260 flat angles P-C4'-P energy: -4.401 tors. eta vs tors. theta energy: -14.490 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: 8 ===================================== Write number: 370 Temperature: 1.200000 Total energy: -199.312148 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -199.312148 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -199.374542 (E_RNA) where: Base-Base interactions energy: -128.243 where: short stacking energy: -58.160 Base-Backbone interact. energy: -0.492 local terms energy: -70.639729 where: bonds (distance) C4'-P energy: -16.603 bonds (distance) P-C4' energy: -14.895 flat angles C4'-P-C4' energy: -17.153 flat angles P-C4'-P energy: -9.168 tors. eta vs tors. theta energy: -12.821 Dist. restrs. and SS energy: 0.062 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 370 Temperature: 1.250000 Total energy: -175.159714 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -175.159714 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -175.316967 (E_RNA) where: Base-Base interactions energy: -109.338 where: short stacking energy: -55.865 Base-Backbone interact. energy: -2.445 local terms energy: -63.533730 where: bonds (distance) C4'-P energy: -14.471 bonds (distance) P-C4' energy: -11.906 flat angles C4'-P-C4' energy: -13.637 flat angles P-C4'-P energy: -10.456 tors. eta vs tors. theta energy: -13.063 Dist. restrs. and SS energy: 0.157 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 370 Temperature: 1.300000 Total energy: -160.543889 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -160.543889 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -160.610286 (E_RNA) where: Base-Base interactions energy: -100.070 where: short stacking energy: -46.072 Base-Backbone interact. energy: -0.051 local terms energy: -60.488996 where: bonds (distance) C4'-P energy: -10.069 bonds (distance) P-C4' energy: -15.738 flat angles C4'-P-C4' energy: -14.010 flat angles P-C4'-P energy: -9.055 tors. eta vs tors. theta energy: -11.616 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: 5 ===================================== Write number: 370 Temperature: 1.350000 Total energy: -152.136648 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -152.136648 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -152.136648 (E_RNA) where: Base-Base interactions energy: -91.630 where: short stacking energy: -43.739 Base-Backbone interact. energy: -0.575 local terms energy: -59.932053 where: bonds (distance) C4'-P energy: -11.693 bonds (distance) P-C4' energy: -13.303 flat angles C4'-P-C4' energy: -12.297 flat angles P-C4'-P energy: -11.309 tors. eta vs tors. theta energy: -11.330 Dist. restrs. and SS energy: 0.000 (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: 371 Temperature: 0.900000 Total energy: -246.839960 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -246.839960 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -246.870058 (E_RNA) where: Base-Base interactions energy: -164.402 where: short stacking energy: -73.061 Base-Backbone interact. energy: -0.055 local terms energy: -82.413052 where: bonds (distance) C4'-P energy: -14.338 bonds (distance) P-C4' energy: -17.967 flat angles C4'-P-C4' energy: -15.903 flat angles P-C4'-P energy: -12.001 tors. eta vs tors. theta energy: -22.204 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: 2, replica: 7 ===================================== Write number: 371 Temperature: 0.950000 Total energy: -241.558724 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -241.558724 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -241.618355 (E_RNA) where: Base-Base interactions energy: -157.118 where: short stacking energy: -73.803 Base-Backbone interact. energy: -0.565 local terms energy: -83.935562 where: bonds (distance) C4'-P energy: -14.249 bonds (distance) P-C4' energy: -18.597 flat angles C4'-P-C4' energy: -15.315 flat angles P-C4'-P energy: -13.566 tors. eta vs tors. theta energy: -22.208 Dist. restrs. and SS energy: 0.060 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 371 Temperature: 1.000000 Total energy: -238.019739 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -238.019739 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -238.291958 (E_RNA) where: Base-Base interactions energy: -156.335 where: short stacking energy: -60.531 Base-Backbone interact. energy: -0.047 local terms energy: -81.909697 where: bonds (distance) C4'-P energy: -17.628 bonds (distance) P-C4' energy: -14.958 flat angles C4'-P-C4' energy: -17.872 flat angles P-C4'-P energy: -10.376 tors. eta vs tors. theta energy: -21.075 Dist. restrs. and SS energy: 0.272 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 371 Temperature: 1.050000 Total energy: -203.265583 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -203.265583 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -203.297733 (E_RNA) where: Base-Base interactions energy: -135.377 where: short stacking energy: -61.883 Base-Backbone interact. energy: -0.015 local terms energy: -67.905073 where: bonds (distance) C4'-P energy: -10.930 bonds (distance) P-C4' energy: -12.383 flat angles C4'-P-C4' energy: -16.536 flat angles P-C4'-P energy: -12.072 tors. eta vs tors. theta energy: -15.983 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: 5, replica: 10 ===================================== Write number: 371 Temperature: 1.100000 Total energy: -194.305565 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -194.305565 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -195.150701 (E_RNA) where: Base-Base interactions energy: -131.720 where: short stacking energy: -58.636 Base-Backbone interact. energy: -1.026 local terms energy: -62.404481 where: bonds (distance) C4'-P energy: -14.300 bonds (distance) P-C4' energy: -16.262 flat angles C4'-P-C4' energy: -6.037 flat angles P-C4'-P energy: -12.595 tors. eta vs tors. theta energy: -13.210 Dist. restrs. and SS energy: 0.845 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 371 Temperature: 1.150000 Total energy: -189.765211 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -189.765211 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -189.786789 (E_RNA) where: Base-Base interactions energy: -130.106 where: short stacking energy: -62.463 Base-Backbone interact. energy: -0.044 local terms energy: -59.637488 where: bonds (distance) C4'-P energy: -10.151 bonds (distance) P-C4' energy: -11.564 flat angles C4'-P-C4' energy: -17.831 flat angles P-C4'-P energy: -6.254 tors. eta vs tors. theta energy: -13.838 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: 8 ===================================== Write number: 371 Temperature: 1.200000 Total energy: -189.646692 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -189.646692 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -189.647686 (E_RNA) where: Base-Base interactions energy: -120.050 where: short stacking energy: -55.006 Base-Backbone interact. energy: -0.176 local terms energy: -69.422264 where: bonds (distance) C4'-P energy: -13.124 bonds (distance) P-C4' energy: -11.760 flat angles C4'-P-C4' energy: -17.844 flat angles P-C4'-P energy: -8.345 tors. eta vs tors. theta energy: -18.350 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: 9 ===================================== Write number: 371 Temperature: 1.250000 Total energy: -175.185156 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -175.185156 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -175.371607 (E_RNA) where: Base-Base interactions energy: -107.739 where: short stacking energy: -41.833 Base-Backbone interact. energy: -0.002 local terms energy: -67.631242 where: bonds (distance) C4'-P energy: -12.182 bonds (distance) P-C4' energy: -18.517 flat angles C4'-P-C4' energy: -16.745 flat angles P-C4'-P energy: -13.800 tors. eta vs tors. theta energy: -6.388 Dist. restrs. and SS energy: 0.186 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 371 Temperature: 1.300000 Total energy: -181.469116 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -181.469116 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -181.496370 (E_RNA) where: Base-Base interactions energy: -112.722 where: short stacking energy: -46.111 Base-Backbone interact. energy: -0.006 local terms energy: -68.769196 where: bonds (distance) C4'-P energy: -14.297 bonds (distance) P-C4' energy: -14.860 flat angles C4'-P-C4' energy: -15.069 flat angles P-C4'-P energy: -11.902 tors. eta vs tors. theta energy: -12.641 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: 5 ===================================== Write number: 371 Temperature: 1.350000 Total energy: -174.651910 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -174.651910 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -174.677364 (E_RNA) where: Base-Base interactions energy: -110.087 where: short stacking energy: -53.758 Base-Backbone interact. energy: -1.265 local terms energy: -63.326111 where: bonds (distance) C4'-P energy: -8.318 bonds (distance) P-C4' energy: -16.196 flat angles C4'-P-C4' energy: -13.172 flat angles P-C4'-P energy: -10.319 tors. eta vs tors. theta energy: -15.321 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: 7 ===================================== Write number: 372 Temperature: 0.900000 Total energy: -246.254297 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -246.254297 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -246.488846 (E_RNA) where: Base-Base interactions energy: -162.380 where: short stacking energy: -67.232 Base-Backbone interact. energy: -0.001 local terms energy: -84.108027 where: bonds (distance) C4'-P energy: -14.725 bonds (distance) P-C4' energy: -15.883 flat angles C4'-P-C4' energy: -17.198 flat angles P-C4'-P energy: -12.852 tors. eta vs tors. theta energy: -23.450 Dist. restrs. and SS energy: 0.235 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 372 Temperature: 0.950000 Total energy: -235.396899 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -235.396899 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -235.680224 (E_RNA) where: Base-Base interactions energy: -157.283 where: short stacking energy: -71.515 Base-Backbone interact. energy: -0.008 local terms energy: -78.388340 where: bonds (distance) C4'-P energy: -12.400 bonds (distance) P-C4' energy: -15.085 flat angles C4'-P-C4' energy: -15.497 flat angles P-C4'-P energy: -10.296 tors. eta vs tors. theta energy: -25.111 Dist. restrs. and SS energy: 0.283 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 372 Temperature: 1.000000 Total energy: -215.290166 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -215.290166 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -215.454231 (E_RNA) where: Base-Base interactions energy: -145.924 where: short stacking energy: -64.903 Base-Backbone interact. energy: -0.102 local terms energy: -69.428685 where: bonds (distance) C4'-P energy: -12.724 bonds (distance) P-C4' energy: -14.107 flat angles C4'-P-C4' energy: -16.609 flat angles P-C4'-P energy: -6.934 tors. eta vs tors. theta energy: -19.054 Dist. restrs. and SS energy: 0.164 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 372 Temperature: 1.050000 Total energy: -219.943039 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -219.943039 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -220.231943 (E_RNA) where: Base-Base interactions energy: -147.188 where: short stacking energy: -68.773 Base-Backbone interact. energy: -0.352 local terms energy: -72.692075 where: bonds (distance) C4'-P energy: -11.192 bonds (distance) P-C4' energy: -15.719 flat angles C4'-P-C4' energy: -14.178 flat angles P-C4'-P energy: -10.554 tors. eta vs tors. theta energy: -21.049 Dist. restrs. and SS energy: 0.289 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 372 Temperature: 1.100000 Total energy: -181.141275 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -181.141275 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -181.163173 (E_RNA) where: Base-Base interactions energy: -122.962 where: short stacking energy: -48.213 Base-Backbone interact. energy: -0.245 local terms energy: -57.955677 where: bonds (distance) C4'-P energy: -6.169 bonds (distance) P-C4' energy: -17.956 flat angles C4'-P-C4' energy: -16.514 flat angles P-C4'-P energy: -8.239 tors. eta vs tors. theta energy: -9.078 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: 6, replica: 10 ===================================== Write number: 372 Temperature: 1.150000 Total energy: -180.873565 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -180.873565 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -181.220526 (E_RNA) where: Base-Base interactions energy: -122.968 where: short stacking energy: -44.704 Base-Backbone interact. energy: -0.248 local terms energy: -58.003957 where: bonds (distance) C4'-P energy: -17.152 bonds (distance) P-C4' energy: -13.033 flat angles C4'-P-C4' energy: -12.295 flat angles P-C4'-P energy: -9.833 tors. eta vs tors. theta energy: -5.692 Dist. restrs. and SS energy: 0.347 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 372 Temperature: 1.200000 Total energy: -199.503264 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -199.503264 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -199.679419 (E_RNA) where: Base-Base interactions energy: -125.504 where: short stacking energy: -58.064 Base-Backbone interact. energy: -0.015 local terms energy: -74.160193 where: bonds (distance) C4'-P energy: -11.580 bonds (distance) P-C4' energy: -13.175 flat angles C4'-P-C4' energy: -18.805 flat angles P-C4'-P energy: -12.120 tors. eta vs tors. theta energy: -18.480 Dist. restrs. and SS energy: 0.176 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 372 Temperature: 1.250000 Total energy: -164.693895 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -164.693895 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -164.702088 (E_RNA) where: Base-Base interactions energy: -95.084 where: short stacking energy: -51.291 Base-Backbone interact. energy: -0.102 local terms energy: -69.515906 where: bonds (distance) C4'-P energy: -11.833 bonds (distance) P-C4' energy: -17.302 flat angles C4'-P-C4' energy: -14.219 flat angles P-C4'-P energy: -12.594 tors. eta vs tors. theta energy: -13.568 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: 5 ===================================== Write number: 372 Temperature: 1.300000 Total energy: -152.038277 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -152.038277 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -152.116861 (E_RNA) where: Base-Base interactions energy: -89.520 where: short stacking energy: -37.973 Base-Backbone interact. energy: -0.751 local terms energy: -61.845828 where: bonds (distance) C4'-P energy: -10.236 bonds (distance) P-C4' energy: -16.551 flat angles C4'-P-C4' energy: -15.920 flat angles P-C4'-P energy: -7.653 tors. eta vs tors. theta energy: -11.486 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: 10, replica: 4 ===================================== Write number: 372 Temperature: 1.350000 Total energy: -155.381774 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -155.381774 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -155.841871 (E_RNA) where: Base-Base interactions energy: -95.947 where: short stacking energy: -49.724 Base-Backbone interact. energy: -0.239 local terms energy: -59.655929 where: bonds (distance) C4'-P energy: -12.969 bonds (distance) P-C4' energy: -14.649 flat angles C4'-P-C4' energy: -10.403 flat angles P-C4'-P energy: -8.983 tors. eta vs tors. theta energy: -12.652 Dist. restrs. and SS energy: 0.460 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 373 Temperature: 0.900000 Total energy: -245.552422 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -245.552422 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -245.809533 (E_RNA) where: Base-Base interactions energy: -162.035 where: short stacking energy: -65.946 Base-Backbone interact. energy: -1.741 local terms energy: -82.033473 where: bonds (distance) C4'-P energy: -14.384 bonds (distance) P-C4' energy: -19.563 flat angles C4'-P-C4' energy: -17.950 flat angles P-C4'-P energy: -10.152 tors. eta vs tors. theta energy: -19.985 Dist. restrs. and SS energy: 0.257 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 373 Temperature: 0.950000 Total energy: -234.087606 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -234.087606 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -234.431421 (E_RNA) where: Base-Base interactions energy: -155.416 where: short stacking energy: -67.188 Base-Backbone interact. energy: -0.131 local terms energy: -78.884303 where: bonds (distance) C4'-P energy: -17.281 bonds (distance) P-C4' energy: -17.180 flat angles C4'-P-C4' energy: -14.978 flat angles P-C4'-P energy: -9.385 tors. eta vs tors. theta energy: -20.060 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: 3, replica: 6 ===================================== Write number: 373 Temperature: 1.000000 Total energy: -237.233774 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -237.233774 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -237.403549 (E_RNA) where: Base-Base interactions energy: -157.545 where: short stacking energy: -67.126 Base-Backbone interact. energy: -0.131 local terms energy: -79.727667 where: bonds (distance) C4'-P energy: -15.200 bonds (distance) P-C4' energy: -13.861 flat angles C4'-P-C4' energy: -18.043 flat angles P-C4'-P energy: -11.181 tors. eta vs tors. theta energy: -21.443 Dist. restrs. and SS energy: 0.170 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 373 Temperature: 1.050000 Total energy: -207.320953 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -207.320953 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -207.325877 (E_RNA) where: Base-Base interactions energy: -138.490 where: short stacking energy: -64.566 Base-Backbone interact. energy: -0.705 local terms energy: -68.131224 where: bonds (distance) C4'-P energy: -12.835 bonds (distance) P-C4' energy: -15.604 flat angles C4'-P-C4' energy: -16.703 flat angles P-C4'-P energy: -10.075 tors. eta vs tors. theta energy: -12.914 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: 3 ===================================== Write number: 373 Temperature: 1.100000 Total energy: -202.502140 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -202.502140 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -202.764315 (E_RNA) where: Base-Base interactions energy: -127.567 where: short stacking energy: -71.874 Base-Backbone interact. energy: -0.357 local terms energy: -74.840738 where: bonds (distance) C4'-P energy: -12.057 bonds (distance) P-C4' energy: -16.139 flat angles C4'-P-C4' energy: -17.266 flat angles P-C4'-P energy: -10.813 tors. eta vs tors. theta energy: -18.565 Dist. restrs. and SS energy: 0.262 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 373 Temperature: 1.150000 Total energy: -219.904515 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -219.904515 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -220.079152 (E_RNA) where: Base-Base interactions energy: -144.510 where: short stacking energy: -63.937 Base-Backbone interact. energy: -0.043 local terms energy: -75.526243 where: bonds (distance) C4'-P energy: -16.143 bonds (distance) P-C4' energy: -16.156 flat angles C4'-P-C4' energy: -12.449 flat angles P-C4'-P energy: -11.056 tors. eta vs tors. theta energy: -19.723 Dist. restrs. and SS energy: 0.175 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 373 Temperature: 1.200000 Total energy: -172.156785 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -172.156785 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -172.194931 (E_RNA) where: Base-Base interactions energy: -109.004 where: short stacking energy: -46.298 Base-Backbone interact. energy: -0.239 local terms energy: -62.951853 where: bonds (distance) C4'-P energy: -16.636 bonds (distance) P-C4' energy: -14.177 flat angles C4'-P-C4' energy: -12.440 flat angles P-C4'-P energy: -11.216 tors. eta vs tors. theta energy: -8.483 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: 8, replica: 5 ===================================== Write number: 373 Temperature: 1.250000 Total energy: -142.104635 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -142.104635 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -142.346672 (E_RNA) where: Base-Base interactions energy: -88.528 where: short stacking energy: -45.385 Base-Backbone interact. energy: -0.018 local terms energy: -53.800182 where: bonds (distance) C4'-P energy: -14.009 bonds (distance) P-C4' energy: -13.045 flat angles C4'-P-C4' energy: -17.010 flat angles P-C4'-P energy: -2.320 tors. eta vs tors. theta energy: -7.416 Dist. restrs. and SS energy: 0.242 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 373 Temperature: 1.300000 Total energy: -159.971720 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -159.971720 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -160.051431 (E_RNA) where: Base-Base interactions energy: -89.222 where: short stacking energy: -42.449 Base-Backbone interact. energy: -0.156 local terms energy: -70.673488 where: bonds (distance) C4'-P energy: -16.495 bonds (distance) P-C4' energy: -16.610 flat angles C4'-P-C4' energy: -16.562 flat angles P-C4'-P energy: -9.185 tors. eta vs tors. theta energy: -11.821 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: 4 ===================================== Write number: 373 Temperature: 1.350000 Total energy: -157.812540 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -157.812540 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -158.108870 (E_RNA) where: Base-Base interactions energy: -105.875 where: short stacking energy: -47.463 Base-Backbone interact. energy: -0.015 local terms energy: -52.219469 where: bonds (distance) C4'-P energy: -11.373 bonds (distance) P-C4' energy: -7.977 flat angles C4'-P-C4' energy: -11.634 flat angles P-C4'-P energy: -8.370 tors. eta vs tors. theta energy: -12.864 Dist. restrs. and SS energy: 0.296 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 374 Temperature: 0.900000 Total energy: -243.104030 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -243.104030 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -243.237898 (E_RNA) where: Base-Base interactions energy: -164.166 where: short stacking energy: -73.444 Base-Backbone interact. energy: -0.987 local terms energy: -78.085191 where: bonds (distance) C4'-P energy: -17.409 bonds (distance) P-C4' energy: -17.972 flat angles C4'-P-C4' energy: -14.440 flat angles P-C4'-P energy: -9.191 tors. eta vs tors. theta energy: -19.074 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: 374 Temperature: 0.950000 Total energy: -246.195185 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -246.195185 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -246.748171 (E_RNA) where: Base-Base interactions energy: -169.164 where: short stacking energy: -71.110 Base-Backbone interact. energy: -0.372 local terms energy: -77.212473 where: bonds (distance) C4'-P energy: -17.579 bonds (distance) P-C4' energy: -12.101 flat angles C4'-P-C4' energy: -15.463 flat angles P-C4'-P energy: -9.918 tors. eta vs tors. theta energy: -22.152 Dist. restrs. and SS energy: 0.553 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 374 Temperature: 1.000000 Total energy: -230.915985 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -230.915985 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -231.272075 (E_RNA) where: Base-Base interactions energy: -150.578 where: short stacking energy: -66.943 Base-Backbone interact. energy: -0.296 local terms energy: -80.397534 where: bonds (distance) C4'-P energy: -15.255 bonds (distance) P-C4' energy: -17.406 flat angles C4'-P-C4' energy: -18.458 flat angles P-C4'-P energy: -10.115 tors. eta vs tors. theta energy: -19.164 Dist. restrs. and SS energy: 0.356 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 374 Temperature: 1.050000 Total energy: -191.729572 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -191.729572 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -192.624017 (E_RNA) where: Base-Base interactions energy: -127.235 where: short stacking energy: -60.376 Base-Backbone interact. energy: -0.019 local terms energy: -65.369838 where: bonds (distance) C4'-P energy: -9.262 bonds (distance) P-C4' energy: -16.960 flat angles C4'-P-C4' energy: -17.495 flat angles P-C4'-P energy: -7.771 tors. eta vs tors. theta energy: -13.882 Dist. restrs. and SS energy: 0.894 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 374 Temperature: 1.100000 Total energy: -220.083152 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -220.083152 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -220.547696 (E_RNA) where: Base-Base interactions energy: -140.357 where: short stacking energy: -65.083 Base-Backbone interact. energy: -0.635 local terms energy: -79.555306 where: bonds (distance) C4'-P energy: -17.336 bonds (distance) P-C4' energy: -17.076 flat angles C4'-P-C4' energy: -18.086 flat angles P-C4'-P energy: -8.542 tors. eta vs tors. theta energy: -18.516 Dist. restrs. and SS energy: 0.465 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 374 Temperature: 1.150000 Total energy: -185.755317 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -185.755317 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -185.765481 (E_RNA) where: Base-Base interactions energy: -115.518 where: short stacking energy: -52.933 Base-Backbone interact. energy: -0.015 local terms energy: -70.232770 where: bonds (distance) C4'-P energy: -15.355 bonds (distance) P-C4' energy: -14.631 flat angles C4'-P-C4' energy: -11.450 flat angles P-C4'-P energy: -9.843 tors. eta vs tors. theta energy: -18.954 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: 5 ===================================== Write number: 374 Temperature: 1.200000 Total energy: -164.967292 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -164.967292 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -164.991883 (E_RNA) where: Base-Base interactions energy: -93.885 where: short stacking energy: -47.586 Base-Backbone interact. energy: -0.333 local terms energy: -70.773961 where: bonds (distance) C4'-P energy: -12.665 bonds (distance) P-C4' energy: -13.836 flat angles C4'-P-C4' energy: -16.541 flat angles P-C4'-P energy: -10.915 tors. eta vs tors. theta energy: -16.816 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: 8, replica: 10 ===================================== Write number: 374 Temperature: 1.250000 Total energy: -191.853385 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -191.853385 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -191.995224 (E_RNA) where: Base-Base interactions energy: -128.141 where: short stacking energy: -54.367 Base-Backbone interact. energy: -0.244 local terms energy: -63.610741 where: bonds (distance) C4'-P energy: -13.442 bonds (distance) P-C4' energy: -12.877 flat angles C4'-P-C4' energy: -14.659 flat angles P-C4'-P energy: -9.414 tors. eta vs tors. theta energy: -13.219 Dist. restrs. and SS energy: 0.142 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 374 Temperature: 1.300000 Total energy: -167.300153 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -167.300153 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -167.317879 (E_RNA) where: Base-Base interactions energy: -96.959 where: short stacking energy: -36.876 Base-Backbone interact. energy: -0.225 local terms energy: -70.133543 where: bonds (distance) C4'-P energy: -13.737 bonds (distance) P-C4' energy: -17.447 flat angles C4'-P-C4' energy: -16.101 flat angles P-C4'-P energy: -9.805 tors. eta vs tors. theta energy: -13.044 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: 9 ===================================== Write number: 374 Temperature: 1.350000 Total energy: -154.925035 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -154.925035 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -155.429600 (E_RNA) where: Base-Base interactions energy: -91.977 where: short stacking energy: -41.224 Base-Backbone interact. energy: -0.189 local terms energy: -63.262876 where: bonds (distance) C4'-P energy: -13.141 bonds (distance) P-C4' energy: -14.993 flat angles C4'-P-C4' energy: -17.287 flat angles P-C4'-P energy: -6.864 tors. eta vs tors. theta energy: -10.977 Dist. restrs. and SS energy: 0.505 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 375 Temperature: 0.900000 Total energy: -241.498091 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -241.498091 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -241.658422 (E_RNA) where: Base-Base interactions energy: -161.914 where: short stacking energy: -73.912 Base-Backbone interact. energy: -0.058 local terms energy: -79.686275 where: bonds (distance) C4'-P energy: -12.453 bonds (distance) P-C4' energy: -16.460 flat angles C4'-P-C4' energy: -17.124 flat angles P-C4'-P energy: -10.884 tors. eta vs tors. theta energy: -22.766 Dist. restrs. and SS energy: 0.160 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 375 Temperature: 0.950000 Total energy: -242.974627 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -242.974627 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -243.440681 (E_RNA) where: Base-Base interactions energy: -162.852 where: short stacking energy: -66.595 Base-Backbone interact. energy: -0.628 local terms energy: -79.960665 where: bonds (distance) C4'-P energy: -17.401 bonds (distance) P-C4' energy: -14.681 flat angles C4'-P-C4' energy: -15.092 flat angles P-C4'-P energy: -11.220 tors. eta vs tors. theta energy: -21.566 Dist. restrs. and SS energy: 0.466 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 375 Temperature: 1.000000 Total energy: -225.337343 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -225.337343 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -225.337343 (E_RNA) where: Base-Base interactions energy: -149.423 where: short stacking energy: -64.844 Base-Backbone interact. energy: -0.499 local terms energy: -75.415585 where: bonds (distance) C4'-P energy: -12.584 bonds (distance) P-C4' energy: -13.700 flat angles C4'-P-C4' energy: -18.631 flat angles P-C4'-P energy: -12.375 tors. eta vs tors. theta energy: -18.126 Dist. restrs. and SS energy: -0.000 (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: 375 Temperature: 1.050000 Total energy: -223.838822 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -223.838822 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -224.136049 (E_RNA) where: Base-Base interactions energy: -148.095 where: short stacking energy: -74.221 Base-Backbone interact. energy: -0.643 local terms energy: -75.398171 where: bonds (distance) C4'-P energy: -15.015 bonds (distance) P-C4' energy: -11.910 flat angles C4'-P-C4' energy: -17.156 flat angles P-C4'-P energy: -10.679 tors. eta vs tors. theta energy: -20.637 Dist. restrs. and SS energy: 0.297 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 375 Temperature: 1.100000 Total energy: -182.584518 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -182.584518 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -182.934260 (E_RNA) where: Base-Base interactions energy: -116.898 where: short stacking energy: -51.423 Base-Backbone interact. energy: -0.511 local terms energy: -65.525778 where: bonds (distance) C4'-P energy: -13.696 bonds (distance) P-C4' energy: -15.473 flat angles C4'-P-C4' energy: -13.937 flat angles P-C4'-P energy: -7.047 tors. eta vs tors. theta energy: -15.373 Dist. restrs. and SS energy: 0.350 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 375 Temperature: 1.150000 Total energy: -175.007684 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -175.007684 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -175.136668 (E_RNA) where: Base-Base interactions energy: -109.520 where: short stacking energy: -52.946 Base-Backbone interact. energy: -0.076 local terms energy: -65.540607 where: bonds (distance) C4'-P energy: -16.255 bonds (distance) P-C4' energy: -13.824 flat angles C4'-P-C4' energy: -16.576 flat angles P-C4'-P energy: -10.598 tors. eta vs tors. theta energy: -8.287 Dist. restrs. and SS energy: 0.129 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 375 Temperature: 1.200000 Total energy: -167.379071 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -167.379071 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -167.483571 (E_RNA) where: Base-Base interactions energy: -101.248 where: short stacking energy: -48.570 Base-Backbone interact. energy: -0.127 local terms energy: -66.109039 where: bonds (distance) C4'-P energy: -8.008 bonds (distance) P-C4' energy: -14.508 flat angles C4'-P-C4' energy: -19.455 flat angles P-C4'-P energy: -9.248 tors. eta vs tors. theta energy: -14.890 Dist. restrs. and SS energy: 0.105 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 375 Temperature: 1.250000 Total energy: -194.529539 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -194.529539 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -194.529539 (E_RNA) where: Base-Base interactions energy: -130.748 where: short stacking energy: -57.094 Base-Backbone interact. energy: -0.109 local terms energy: -63.672080 where: bonds (distance) C4'-P energy: -9.345 bonds (distance) P-C4' energy: -13.903 flat angles C4'-P-C4' energy: -13.170 flat angles P-C4'-P energy: -10.894 tors. eta vs tors. theta energy: -16.360 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 375 Temperature: 1.300000 Total energy: -173.388935 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -173.388935 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -173.388935 (E_RNA) where: Base-Base interactions energy: -108.928 where: short stacking energy: -52.763 Base-Backbone interact. energy: -0.127 local terms energy: -64.333477 where: bonds (distance) C4'-P energy: -13.494 bonds (distance) P-C4' energy: -13.917 flat angles C4'-P-C4' energy: -15.386 flat angles P-C4'-P energy: -11.183 tors. eta vs tors. theta energy: -10.353 Dist. restrs. and SS energy: 0.000 (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: 375 Temperature: 1.350000 Total energy: -151.735800 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -151.735800 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -151.933601 (E_RNA) where: Base-Base interactions energy: -99.053 where: short stacking energy: -47.151 Base-Backbone interact. energy: -0.589 local terms energy: -52.291363 where: bonds (distance) C4'-P energy: -7.601 bonds (distance) P-C4' energy: -13.124 flat angles C4'-P-C4' energy: -12.051 flat angles P-C4'-P energy: -7.587 tors. eta vs tors. theta energy: -11.928 Dist. restrs. and SS energy: 0.198 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 376 Temperature: 0.900000 Total energy: -245.615756 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -245.615756 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -245.928992 (E_RNA) where: Base-Base interactions energy: -160.015 where: short stacking energy: -73.789 Base-Backbone interact. energy: -0.713 local terms energy: -85.200960 where: bonds (distance) C4'-P energy: -14.636 bonds (distance) P-C4' energy: -16.702 flat angles C4'-P-C4' energy: -17.396 flat angles P-C4'-P energy: -11.809 tors. eta vs tors. theta energy: -24.658 Dist. restrs. and SS energy: 0.313 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 376 Temperature: 0.950000 Total energy: -241.241874 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -241.241874 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -241.241874 (E_RNA) where: Base-Base interactions energy: -159.896 where: short stacking energy: -70.125 Base-Backbone interact. energy: -0.002 local terms energy: -81.343896 where: bonds (distance) C4'-P energy: -17.670 bonds (distance) P-C4' energy: -16.976 flat angles C4'-P-C4' energy: -15.482 flat angles P-C4'-P energy: -10.981 tors. eta vs tors. theta energy: -20.235 Dist. restrs. and SS energy: 0.000 (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: 376 Temperature: 1.000000 Total energy: -240.601665 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -240.601665 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -240.751814 (E_RNA) where: Base-Base interactions energy: -157.313 where: short stacking energy: -76.082 Base-Backbone interact. energy: -0.671 local terms energy: -82.767521 where: bonds (distance) C4'-P energy: -16.416 bonds (distance) P-C4' energy: -15.684 flat angles C4'-P-C4' energy: -17.831 flat angles P-C4'-P energy: -9.942 tors. eta vs tors. theta energy: -22.895 Dist. restrs. and SS energy: 0.150 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 376 Temperature: 1.050000 Total energy: -181.656557 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -181.656557 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -181.656557 (E_RNA) where: Base-Base interactions energy: -114.112 where: short stacking energy: -57.424 Base-Backbone interact. energy: -0.734 local terms energy: -66.810519 where: bonds (distance) C4'-P energy: -16.266 bonds (distance) P-C4' energy: -13.542 flat angles C4'-P-C4' energy: -12.841 flat angles P-C4'-P energy: -8.368 tors. eta vs tors. theta energy: -15.794 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: 5, replica: 1 ===================================== Write number: 376 Temperature: 1.100000 Total energy: -193.102614 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -193.102614 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -193.223697 (E_RNA) where: Base-Base interactions energy: -129.757 where: short stacking energy: -57.306 Base-Backbone interact. energy: -0.173 local terms energy: -63.293804 where: bonds (distance) C4'-P energy: -11.066 bonds (distance) P-C4' energy: -10.814 flat angles C4'-P-C4' energy: -14.708 flat angles P-C4'-P energy: -12.783 tors. eta vs tors. theta energy: -13.924 Dist. restrs. and SS energy: 0.121 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 376 Temperature: 1.150000 Total energy: -170.986581 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -170.986581 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -171.056956 (E_RNA) where: Base-Base interactions energy: -98.473 where: short stacking energy: -46.751 Base-Backbone interact. energy: -0.235 local terms energy: -72.349646 where: bonds (distance) C4'-P energy: -18.316 bonds (distance) P-C4' energy: -13.361 flat angles C4'-P-C4' energy: -14.517 flat angles P-C4'-P energy: -13.002 tors. eta vs tors. theta energy: -13.154 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: 4 ===================================== Write number: 376 Temperature: 1.200000 Total energy: -160.857654 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -160.857654 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -160.924414 (E_RNA) where: Base-Base interactions energy: -99.779 where: short stacking energy: -36.973 Base-Backbone interact. energy: -0.277 local terms energy: -60.868354 where: bonds (distance) C4'-P energy: -14.295 bonds (distance) P-C4' energy: -14.637 flat angles C4'-P-C4' energy: -14.958 flat angles P-C4'-P energy: -11.637 tors. eta vs tors. theta energy: -5.342 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: 8, replica: 3 ===================================== Write number: 376 Temperature: 1.250000 Total energy: -166.745694 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -166.745694 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -166.746053 (E_RNA) where: Base-Base interactions energy: -106.170 where: short stacking energy: -40.123 Base-Backbone interact. energy: -0.870 local terms energy: -59.706028 where: bonds (distance) C4'-P energy: -12.305 bonds (distance) P-C4' energy: -11.769 flat angles C4'-P-C4' energy: -14.343 flat angles P-C4'-P energy: -9.430 tors. eta vs tors. theta energy: -11.859 Dist. restrs. and SS energy: 0.000 (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: 376 Temperature: 1.300000 Total energy: -188.044541 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -188.044541 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -188.128528 (E_RNA) where: Base-Base interactions energy: -122.720 where: short stacking energy: -55.514 Base-Backbone interact. energy: -0.022 local terms energy: -65.386587 where: bonds (distance) C4'-P energy: -14.386 bonds (distance) P-C4' energy: -14.184 flat angles C4'-P-C4' energy: -11.572 flat angles P-C4'-P energy: -9.748 tors. eta vs tors. theta energy: -15.497 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: 10, replica: 10 ===================================== Write number: 376 Temperature: 1.350000 Total energy: -165.053797 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -165.053797 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -165.147542 (E_RNA) where: Base-Base interactions energy: -99.338 where: short stacking energy: -46.583 Base-Backbone interact. energy: -0.192 local terms energy: -65.616873 where: bonds (distance) C4'-P energy: -16.494 bonds (distance) P-C4' energy: -14.023 flat angles C4'-P-C4' energy: -13.820 flat angles P-C4'-P energy: -10.276 tors. eta vs tors. theta energy: -11.004 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: 6 ===================================== Write number: 377 Temperature: 0.900000 Total energy: -249.254213 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -249.254213 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -249.304302 (E_RNA) where: Base-Base interactions energy: -157.916 where: short stacking energy: -79.763 Base-Backbone interact. energy: -2.467 local terms energy: -88.921838 where: bonds (distance) C4'-P energy: -15.778 bonds (distance) P-C4' energy: -18.579 flat angles C4'-P-C4' energy: -18.179 flat angles P-C4'-P energy: -13.537 tors. eta vs tors. theta energy: -22.848 Dist. restrs. and SS energy: 0.050 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 377 Temperature: 0.950000 Total energy: -241.406845 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -241.406845 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -241.751047 (E_RNA) where: Base-Base interactions energy: -165.028 where: short stacking energy: -75.143 Base-Backbone interact. energy: 0.330 local terms energy: -77.053132 where: bonds (distance) C4'-P energy: -15.305 bonds (distance) P-C4' energy: -13.899 flat angles C4'-P-C4' energy: -17.346 flat angles P-C4'-P energy: -11.556 tors. eta vs tors. theta energy: -18.946 Dist. restrs. and SS energy: 0.344 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 377 Temperature: 1.000000 Total energy: -234.541868 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -234.541868 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -234.727979 (E_RNA) where: Base-Base interactions energy: -156.161 where: short stacking energy: -69.202 Base-Backbone interact. energy: -0.001 local terms energy: -78.565794 where: bonds (distance) C4'-P energy: -12.640 bonds (distance) P-C4' energy: -16.657 flat angles C4'-P-C4' energy: -16.321 flat angles P-C4'-P energy: -10.637 tors. eta vs tors. theta energy: -22.311 Dist. restrs. and SS energy: 0.186 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 377 Temperature: 1.050000 Total energy: -220.526301 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -220.526301 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -220.759255 (E_RNA) where: Base-Base interactions energy: -145.382 where: short stacking energy: -65.164 Base-Backbone interact. energy: -0.154 local terms energy: -75.222685 where: bonds (distance) C4'-P energy: -10.031 bonds (distance) P-C4' energy: -17.012 flat angles C4'-P-C4' energy: -16.512 flat angles P-C4'-P energy: -11.411 tors. eta vs tors. theta energy: -20.256 Dist. restrs. and SS energy: 0.233 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 377 Temperature: 1.100000 Total energy: -229.817238 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -229.817238 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -230.188153 (E_RNA) where: Base-Base interactions energy: -158.008 where: short stacking energy: -68.882 Base-Backbone interact. energy: -0.071 local terms energy: -72.108323 where: bonds (distance) C4'-P energy: -16.068 bonds (distance) P-C4' energy: -11.321 flat angles C4'-P-C4' energy: -13.365 flat angles P-C4'-P energy: -11.196 tors. eta vs tors. theta energy: -20.158 Dist. restrs. and SS energy: 0.371 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 377 Temperature: 1.150000 Total energy: -171.082068 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -171.082068 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -171.113419 (E_RNA) where: Base-Base interactions energy: -115.314 where: short stacking energy: -50.747 Base-Backbone interact. energy: -0.240 local terms energy: -55.559265 where: bonds (distance) C4'-P energy: -9.565 bonds (distance) P-C4' energy: -14.477 flat angles C4'-P-C4' energy: -15.373 flat angles P-C4'-P energy: -8.235 tors. eta vs tors. theta energy: -7.909 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: 377 Temperature: 1.200000 Total energy: -181.861087 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -181.861087 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -181.861087 (E_RNA) where: Base-Base interactions energy: -119.835 where: short stacking energy: -56.844 Base-Backbone interact. energy: 0.139 local terms energy: -62.164876 where: bonds (distance) C4'-P energy: -15.476 bonds (distance) P-C4' energy: -16.839 flat angles C4'-P-C4' energy: -13.633 flat angles P-C4'-P energy: -5.943 tors. eta vs tors. theta energy: -10.274 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: 8, replica: 9 ===================================== Write number: 377 Temperature: 1.250000 Total energy: -184.466789 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -184.466789 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -184.596158 (E_RNA) where: Base-Base interactions energy: -120.182 where: short stacking energy: -54.331 Base-Backbone interact. energy: -0.463 local terms energy: -63.950906 where: bonds (distance) C4'-P energy: -11.837 bonds (distance) P-C4' energy: -14.619 flat angles C4'-P-C4' energy: -14.559 flat angles P-C4'-P energy: -8.386 tors. eta vs tors. theta energy: -14.549 Dist. restrs. and SS energy: 0.129 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 377 Temperature: 1.300000 Total energy: -186.077119 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -186.077119 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -186.166866 (E_RNA) where: Base-Base interactions energy: -115.371 where: short stacking energy: -50.599 Base-Backbone interact. energy: -0.044 local terms energy: -70.752142 where: bonds (distance) C4'-P energy: -15.795 bonds (distance) P-C4' energy: -16.422 flat angles C4'-P-C4' energy: -14.051 flat angles P-C4'-P energy: -10.936 tors. eta vs tors. theta energy: -13.549 Dist. restrs. and SS energy: 0.090 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 377 Temperature: 1.350000 Total energy: -162.194987 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -162.194987 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -162.430188 (E_RNA) where: Base-Base interactions energy: -102.778 where: short stacking energy: -41.699 Base-Backbone interact. energy: -0.088 local terms energy: -59.564073 where: bonds (distance) C4'-P energy: -14.138 bonds (distance) P-C4' energy: -12.451 flat angles C4'-P-C4' energy: -9.628 flat angles P-C4'-P energy: -10.013 tors. eta vs tors. theta energy: -13.333 Dist. restrs. and SS energy: 0.235 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 378 Temperature: 0.900000 Total energy: -244.519182 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -244.519182 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -245.025439 (E_RNA) where: Base-Base interactions energy: -160.939 where: short stacking energy: -78.904 Base-Backbone interact. energy: -0.509 local terms energy: -83.577351 where: bonds (distance) C4'-P energy: -12.702 bonds (distance) P-C4' energy: -17.457 flat angles C4'-P-C4' energy: -18.183 flat angles P-C4'-P energy: -10.862 tors. eta vs tors. theta energy: -24.375 Dist. restrs. and SS energy: 0.506 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 378 Temperature: 0.950000 Total energy: -221.985843 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -221.985843 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -222.305181 (E_RNA) where: Base-Base interactions energy: -153.596 where: short stacking energy: -63.852 Base-Backbone interact. energy: -0.114 local terms energy: -68.595454 where: bonds (distance) C4'-P energy: -12.392 bonds (distance) P-C4' energy: -12.612 flat angles C4'-P-C4' energy: -16.516 flat angles P-C4'-P energy: -7.862 tors. eta vs tors. theta energy: -19.214 Dist. restrs. and SS energy: 0.319 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 378 Temperature: 1.000000 Total energy: -220.087776 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -220.087776 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -220.754029 (E_RNA) where: Base-Base interactions energy: -139.937 where: short stacking energy: -59.836 Base-Backbone interact. energy: -0.405 local terms energy: -80.411845 where: bonds (distance) C4'-P energy: -17.082 bonds (distance) P-C4' energy: -13.913 flat angles C4'-P-C4' energy: -17.570 flat angles P-C4'-P energy: -9.970 tors. eta vs tors. theta energy: -21.878 Dist. restrs. and SS energy: 0.666 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 378 Temperature: 1.050000 Total energy: -220.520317 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -220.520317 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -220.809215 (E_RNA) where: Base-Base interactions energy: -140.023 where: short stacking energy: -65.707 Base-Backbone interact. energy: -0.011 local terms energy: -80.774999 where: bonds (distance) C4'-P energy: -16.565 bonds (distance) P-C4' energy: -16.187 flat angles C4'-P-C4' energy: -16.192 flat angles P-C4'-P energy: -13.355 tors. eta vs tors. theta energy: -18.476 Dist. restrs. and SS energy: 0.289 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 378 Temperature: 1.100000 Total energy: -214.755046 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -214.755046 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -215.069615 (E_RNA) where: Base-Base interactions energy: -151.276 where: short stacking energy: -64.957 Base-Backbone interact. energy: -0.452 local terms energy: -63.340654 where: bonds (distance) C4'-P energy: -16.000 bonds (distance) P-C4' energy: -14.626 flat angles C4'-P-C4' energy: -8.293 flat angles P-C4'-P energy: -6.358 tors. eta vs tors. theta energy: -18.064 Dist. restrs. and SS energy: 0.315 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 378 Temperature: 1.150000 Total energy: -183.334970 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -183.334970 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -183.657036 (E_RNA) where: Base-Base interactions energy: -110.930 where: short stacking energy: -52.770 Base-Backbone interact. energy: -0.122 local terms energy: -72.604555 where: bonds (distance) C4'-P energy: -13.060 bonds (distance) P-C4' energy: -14.974 flat angles C4'-P-C4' energy: -16.167 flat angles P-C4'-P energy: -11.488 tors. eta vs tors. theta energy: -16.917 Dist. restrs. and SS energy: 0.322 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 378 Temperature: 1.200000 Total energy: -183.259419 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -183.259419 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -183.335492 (E_RNA) where: Base-Base interactions energy: -111.691 where: short stacking energy: -62.728 Base-Backbone interact. energy: -0.310 local terms energy: -71.335341 where: bonds (distance) C4'-P energy: -15.054 bonds (distance) P-C4' energy: -14.598 flat angles C4'-P-C4' energy: -11.056 flat angles P-C4'-P energy: -9.439 tors. eta vs tors. theta energy: -21.189 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: 378 Temperature: 1.250000 Total energy: -182.949589 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -182.949589 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -182.949589 (E_RNA) where: Base-Base interactions energy: -122.373 where: short stacking energy: -59.737 Base-Backbone interact. energy: -0.931 local terms energy: -59.645993 where: bonds (distance) C4'-P energy: -10.425 bonds (distance) P-C4' energy: -9.589 flat angles C4'-P-C4' energy: -16.246 flat angles P-C4'-P energy: -9.767 tors. eta vs tors. theta energy: -13.619 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: 9, replica: 10 ===================================== Write number: 378 Temperature: 1.300000 Total energy: -183.696955 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -183.696955 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -183.787190 (E_RNA) where: Base-Base interactions energy: -125.607 where: short stacking energy: -59.557 Base-Backbone interact. energy: -0.033 local terms energy: -58.147154 where: bonds (distance) C4'-P energy: -14.460 bonds (distance) P-C4' energy: -11.959 flat angles C4'-P-C4' energy: -13.751 flat angles P-C4'-P energy: -2.900 tors. eta vs tors. theta energy: -15.077 Dist. restrs. and SS energy: 0.090 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 378 Temperature: 1.350000 Total energy: -166.156576 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -166.156576 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -166.504931 (E_RNA) where: Base-Base interactions energy: -104.053 where: short stacking energy: -47.742 Base-Backbone interact. energy: -0.441 local terms energy: -62.010996 where: bonds (distance) C4'-P energy: -8.866 bonds (distance) P-C4' energy: -11.825 flat angles C4'-P-C4' energy: -13.488 flat angles P-C4'-P energy: -9.552 tors. eta vs tors. theta energy: -18.280 Dist. restrs. and SS energy: 0.348 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 379 Temperature: 0.900000 Total energy: -251.309655 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -251.309655 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -251.414499 (E_RNA) where: Base-Base interactions energy: -164.835 where: short stacking energy: -70.434 Base-Backbone interact. energy: -2.411 local terms energy: -84.168657 where: bonds (distance) C4'-P energy: -17.177 bonds (distance) P-C4' energy: -16.562 flat angles C4'-P-C4' energy: -17.444 flat angles P-C4'-P energy: -10.239 tors. eta vs tors. theta energy: -22.747 Dist. restrs. and SS energy: 0.105 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 379 Temperature: 0.950000 Total energy: -217.635377 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -217.635377 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -217.827811 (E_RNA) where: Base-Base interactions energy: -145.200 where: short stacking energy: -64.160 Base-Backbone interact. energy: -0.118 local terms energy: -72.509226 where: bonds (distance) C4'-P energy: -12.436 bonds (distance) P-C4' energy: -17.019 flat angles C4'-P-C4' energy: -14.698 flat angles P-C4'-P energy: -13.279 tors. eta vs tors. theta energy: -15.077 Dist. restrs. and SS energy: 0.192 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 379 Temperature: 1.000000 Total energy: -229.981803 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -229.981803 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -230.801208 (E_RNA) where: Base-Base interactions energy: -153.161 where: short stacking energy: -70.060 Base-Backbone interact. energy: -1.282 local terms energy: -76.357738 where: bonds (distance) C4'-P energy: -13.443 bonds (distance) P-C4' energy: -16.171 flat angles C4'-P-C4' energy: -18.927 flat angles P-C4'-P energy: -9.100 tors. eta vs tors. theta energy: -18.716 Dist. restrs. and SS energy: 0.819 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 379 Temperature: 1.050000 Total energy: -217.369226 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -217.369226 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -217.458546 (E_RNA) where: Base-Base interactions energy: -139.361 where: short stacking energy: -55.749 Base-Backbone interact. energy: -0.346 local terms energy: -77.751421 where: bonds (distance) C4'-P energy: -13.935 bonds (distance) P-C4' energy: -18.110 flat angles C4'-P-C4' energy: -14.617 flat angles P-C4'-P energy: -14.990 tors. eta vs tors. theta energy: -16.100 Dist. restrs. and SS energy: 0.089 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 379 Temperature: 1.100000 Total energy: -201.464463 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -201.464463 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -201.500495 (E_RNA) where: Base-Base interactions energy: -136.309 where: short stacking energy: -55.139 Base-Backbone interact. energy: -0.887 local terms energy: -64.303967 where: bonds (distance) C4'-P energy: -12.801 bonds (distance) P-C4' energy: -15.321 flat angles C4'-P-C4' energy: -13.949 flat angles P-C4'-P energy: -6.847 tors. eta vs tors. theta energy: -15.386 Dist. restrs. and SS energy: 0.036 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 379 Temperature: 1.150000 Total energy: -175.383269 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -175.383269 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -175.400736 (E_RNA) where: Base-Base interactions energy: -115.683 where: short stacking energy: -52.304 Base-Backbone interact. energy: -0.251 local terms energy: -59.466564 where: bonds (distance) C4'-P energy: -8.477 bonds (distance) P-C4' energy: -14.597 flat angles C4'-P-C4' energy: -15.370 flat angles P-C4'-P energy: -8.838 tors. eta vs tors. theta energy: -12.184 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: 379 Temperature: 1.200000 Total energy: -174.427126 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -174.427126 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -174.438902 (E_RNA) where: Base-Base interactions energy: -108.210 where: short stacking energy: -52.794 Base-Backbone interact. energy: -0.925 local terms energy: -65.302983 where: bonds (distance) C4'-P energy: -11.029 bonds (distance) P-C4' energy: -16.205 flat angles C4'-P-C4' energy: -15.492 flat angles P-C4'-P energy: -9.965 tors. eta vs tors. theta energy: -12.612 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: 8, replica: 9 ===================================== Write number: 379 Temperature: 1.250000 Total energy: -190.383112 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -190.383112 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -190.421652 (E_RNA) where: Base-Base interactions energy: -116.363 where: short stacking energy: -63.527 Base-Backbone interact. energy: -0.090 local terms energy: -73.968770 where: bonds (distance) C4'-P energy: -10.782 bonds (distance) P-C4' energy: -14.107 flat angles C4'-P-C4' energy: -16.901 flat angles P-C4'-P energy: -10.300 tors. eta vs tors. theta energy: -21.879 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: 10 ===================================== Write number: 379 Temperature: 1.300000 Total energy: -175.758063 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -175.758063 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -175.939770 (E_RNA) where: Base-Base interactions energy: -110.458 where: short stacking energy: -50.096 Base-Backbone interact. energy: -0.521 local terms energy: -64.960738 where: bonds (distance) C4'-P energy: -15.331 bonds (distance) P-C4' energy: -12.411 flat angles C4'-P-C4' energy: -15.969 flat angles P-C4'-P energy: -9.790 tors. eta vs tors. theta energy: -11.459 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: 3 ===================================== Write number: 379 Temperature: 1.350000 Total energy: -159.877990 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -159.877990 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -159.971408 (E_RNA) where: Base-Base interactions energy: -98.211 where: short stacking energy: -51.709 Base-Backbone interact. energy: -0.090 local terms energy: -61.670627 where: bonds (distance) C4'-P energy: -13.732 bonds (distance) P-C4' energy: -14.278 flat angles C4'-P-C4' energy: -13.794 flat angles P-C4'-P energy: -7.438 tors. eta vs tors. theta energy: -12.428 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: 1, replica: 8 ===================================== Write number: 380 Temperature: 0.900000 Total energy: -235.240013 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -235.240013 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -235.984997 (E_RNA) where: Base-Base interactions energy: -151.917 where: short stacking energy: -67.603 Base-Backbone interact. energy: -0.486 local terms energy: -83.581295 where: bonds (distance) C4'-P energy: -18.904 bonds (distance) P-C4' energy: -15.987 flat angles C4'-P-C4' energy: -19.264 flat angles P-C4'-P energy: -9.385 tors. eta vs tors. theta energy: -20.041 Dist. restrs. and SS energy: 0.745 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 380 Temperature: 0.950000 Total energy: -244.018929 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -244.018929 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -244.465362 (E_RNA) where: Base-Base interactions energy: -160.029 where: short stacking energy: -76.534 Base-Backbone interact. energy: -0.002 local terms energy: -84.434423 where: bonds (distance) C4'-P energy: -16.543 bonds (distance) P-C4' energy: -14.308 flat angles C4'-P-C4' energy: -15.487 flat angles P-C4'-P energy: -11.898 tors. eta vs tors. theta energy: -26.198 Dist. restrs. and SS energy: 0.446 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 380 Temperature: 1.000000 Total energy: -228.112285 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -228.112285 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -228.263744 (E_RNA) where: Base-Base interactions energy: -147.312 where: short stacking energy: -63.501 Base-Backbone interact. energy: -0.001 local terms energy: -80.950498 where: bonds (distance) C4'-P energy: -10.956 bonds (distance) P-C4' energy: -17.562 flat angles C4'-P-C4' energy: -17.601 flat angles P-C4'-P energy: -13.096 tors. eta vs tors. theta energy: -21.736 Dist. restrs. and SS energy: 0.151 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 380 Temperature: 1.050000 Total energy: -215.782098 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -215.782098 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -216.173229 (E_RNA) where: Base-Base interactions energy: -135.534 where: short stacking energy: -63.954 Base-Backbone interact. energy: -1.410 local terms energy: -79.229007 where: bonds (distance) C4'-P energy: -16.507 bonds (distance) P-C4' energy: -15.716 flat angles C4'-P-C4' energy: -17.203 flat angles P-C4'-P energy: -12.422 tors. eta vs tors. theta energy: -17.381 Dist. restrs. and SS energy: 0.391 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 380 Temperature: 1.100000 Total energy: -202.474474 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -202.474474 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -202.690461 (E_RNA) where: Base-Base interactions energy: -129.563 where: short stacking energy: -60.819 Base-Backbone interact. energy: -0.229 local terms energy: -72.898262 where: bonds (distance) C4'-P energy: -15.646 bonds (distance) P-C4' energy: -15.320 flat angles C4'-P-C4' energy: -16.453 flat angles P-C4'-P energy: -12.621 tors. eta vs tors. theta energy: -12.860 Dist. restrs. and SS energy: 0.216 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 380 Temperature: 1.150000 Total energy: -194.897647 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -194.897647 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -194.921510 (E_RNA) where: Base-Base interactions energy: -124.852 where: short stacking energy: -65.059 Base-Backbone interact. energy: -1.331 local terms energy: -68.738585 where: bonds (distance) C4'-P energy: -12.904 bonds (distance) P-C4' energy: -13.400 flat angles C4'-P-C4' energy: -18.031 flat angles P-C4'-P energy: -9.208 tors. eta vs tors. theta energy: -15.195 Dist. restrs. and SS energy: 0.024 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 380 Temperature: 1.200000 Total energy: -206.052040 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -206.052040 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -206.590542 (E_RNA) where: Base-Base interactions energy: -145.453 where: short stacking energy: -57.121 Base-Backbone interact. energy: -0.898 local terms energy: -60.239611 where: bonds (distance) C4'-P energy: -12.313 bonds (distance) P-C4' energy: -13.745 flat angles C4'-P-C4' energy: -11.005 flat angles P-C4'-P energy: -5.922 tors. eta vs tors. theta energy: -17.253 Dist. restrs. and SS energy: 0.539 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 380 Temperature: 1.250000 Total energy: -181.925403 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -181.925403 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -181.925403 (E_RNA) where: Base-Base interactions energy: -115.279 where: short stacking energy: -56.432 Base-Backbone interact. energy: -0.521 local terms energy: -66.124739 where: bonds (distance) C4'-P energy: -11.684 bonds (distance) P-C4' energy: -15.774 flat angles C4'-P-C4' energy: -11.155 flat angles P-C4'-P energy: -6.638 tors. eta vs tors. theta energy: -20.874 Dist. restrs. and SS energy: -0.000 (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: 380 Temperature: 1.300000 Total energy: -149.367958 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -149.367958 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -149.472099 (E_RNA) where: Base-Base interactions energy: -87.830 where: short stacking energy: -39.584 Base-Backbone interact. energy: -0.170 local terms energy: -61.472045 where: bonds (distance) C4'-P energy: -15.103 bonds (distance) P-C4' energy: -15.402 flat angles C4'-P-C4' energy: -12.446 flat angles P-C4'-P energy: -10.527 tors. eta vs tors. theta energy: -7.994 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: 10 ===================================== Write number: 380 Temperature: 1.350000 Total energy: -168.037548 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -168.037548 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -168.037548 (E_RNA) where: Base-Base interactions energy: -112.607 where: short stacking energy: -53.997 Base-Backbone interact. energy: -0.924 local terms energy: -54.506499 where: bonds (distance) C4'-P energy: -15.671 bonds (distance) P-C4' energy: -10.586 flat angles C4'-P-C4' energy: -8.879 flat angles P-C4'-P energy: -9.530 tors. eta vs tors. theta energy: -9.841 Dist. restrs. and SS energy: 0.000 (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: 381 Temperature: 0.900000 Total energy: -242.746484 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -242.746484 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -242.978660 (E_RNA) where: Base-Base interactions energy: -159.600 where: short stacking energy: -67.825 Base-Backbone interact. energy: -0.001 local terms energy: -83.377603 where: bonds (distance) C4'-P energy: -16.495 bonds (distance) P-C4' energy: -17.678 flat angles C4'-P-C4' energy: -16.995 flat angles P-C4'-P energy: -12.657 tors. eta vs tors. theta energy: -19.552 Dist. restrs. and SS energy: 0.232 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 381 Temperature: 0.950000 Total energy: -237.076427 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -237.076427 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -237.193450 (E_RNA) where: Base-Base interactions energy: -149.444 where: short stacking energy: -63.934 Base-Backbone interact. energy: -0.347 local terms energy: -87.402325 where: bonds (distance) C4'-P energy: -18.068 bonds (distance) P-C4' energy: -18.379 flat angles C4'-P-C4' energy: -18.014 flat angles P-C4'-P energy: -10.729 tors. eta vs tors. theta energy: -22.212 Dist. restrs. and SS energy: 0.117 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 381 Temperature: 1.000000 Total energy: -208.096157 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -208.096157 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -208.147323 (E_RNA) where: Base-Base interactions energy: -132.230 where: short stacking energy: -62.047 Base-Backbone interact. energy: -0.226 local terms energy: -75.691939 where: bonds (distance) C4'-P energy: -13.096 bonds (distance) P-C4' energy: -18.346 flat angles C4'-P-C4' energy: -16.932 flat angles P-C4'-P energy: -10.127 tors. eta vs tors. theta energy: -17.191 Dist. restrs. and SS energy: 0.051 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 381 Temperature: 1.050000 Total energy: -213.014813 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -213.014813 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -213.292406 (E_RNA) where: Base-Base interactions energy: -139.045 where: short stacking energy: -64.381 Base-Backbone interact. energy: -0.886 local terms energy: -73.361729 where: bonds (distance) C4'-P energy: -15.228 bonds (distance) P-C4' energy: -16.468 flat angles C4'-P-C4' energy: -17.969 flat angles P-C4'-P energy: -6.412 tors. eta vs tors. theta energy: -17.285 Dist. restrs. and SS energy: 0.278 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 381 Temperature: 1.100000 Total energy: -230.083923 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -230.083923 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -230.083923 (E_RNA) where: Base-Base interactions energy: -155.330 where: short stacking energy: -72.750 Base-Backbone interact. energy: 3.118 local terms energy: -77.871815 where: bonds (distance) C4'-P energy: -11.788 bonds (distance) P-C4' energy: -16.164 flat angles C4'-P-C4' energy: -14.858 flat angles P-C4'-P energy: -12.221 tors. eta vs tors. theta energy: -22.840 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: 6, replica: 9 ===================================== Write number: 381 Temperature: 1.150000 Total energy: -206.145723 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -206.145723 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -206.217324 (E_RNA) where: Base-Base interactions energy: -132.168 where: short stacking energy: -59.877 Base-Backbone interact. energy: -0.099 local terms energy: -73.949814 where: bonds (distance) C4'-P energy: -15.386 bonds (distance) P-C4' energy: -14.630 flat angles C4'-P-C4' energy: -16.200 flat angles P-C4'-P energy: -10.133 tors. eta vs tors. theta energy: -17.601 Dist. restrs. and SS energy: 0.072 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 381 Temperature: 1.200000 Total energy: -175.778397 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -175.778397 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -175.942775 (E_RNA) where: Base-Base interactions energy: -111.435 where: short stacking energy: -60.552 Base-Backbone interact. energy: -0.077 local terms energy: -64.429953 where: bonds (distance) C4'-P energy: -12.429 bonds (distance) P-C4' energy: -14.764 flat angles C4'-P-C4' energy: -11.130 flat angles P-C4'-P energy: -8.728 tors. eta vs tors. theta energy: -17.380 Dist. restrs. and SS energy: 0.164 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 381 Temperature: 1.250000 Total energy: -171.471460 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -171.471460 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -171.577277 (E_RNA) where: Base-Base interactions energy: -111.306 where: short stacking energy: -54.138 Base-Backbone interact. energy: -0.136 local terms energy: -60.135701 where: bonds (distance) C4'-P energy: -10.178 bonds (distance) P-C4' energy: -14.723 flat angles C4'-P-C4' energy: -16.070 flat angles P-C4'-P energy: -8.119 tors. eta vs tors. theta energy: -11.047 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: 9, replica: 3 ===================================== Write number: 381 Temperature: 1.300000 Total energy: -165.059574 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -165.059574 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -165.137305 (E_RNA) where: Base-Base interactions energy: -97.731 where: short stacking energy: -53.403 Base-Backbone interact. energy: -0.007 local terms energy: -67.398712 where: bonds (distance) C4'-P energy: -9.017 bonds (distance) P-C4' energy: -17.564 flat angles C4'-P-C4' energy: -17.038 flat angles P-C4'-P energy: -8.883 tors. eta vs tors. theta energy: -14.897 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: 10, replica: 10 ===================================== Write number: 381 Temperature: 1.350000 Total energy: -149.539640 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -149.539640 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -149.692859 (E_RNA) where: Base-Base interactions energy: -87.944 where: short stacking energy: -36.106 Base-Backbone interact. energy: -0.175 local terms energy: -61.574012 where: bonds (distance) C4'-P energy: -11.175 bonds (distance) P-C4' energy: -14.966 flat angles C4'-P-C4' energy: -18.140 flat angles P-C4'-P energy: -12.671 tors. eta vs tors. theta energy: -4.622 Dist. restrs. and SS energy: 0.153 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 382 Temperature: 0.900000 Total energy: -242.704662 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -242.704662 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -243.230106 (E_RNA) where: Base-Base interactions energy: -161.932 where: short stacking energy: -69.632 Base-Backbone interact. energy: -1.275 local terms energy: -80.022882 where: bonds (distance) C4'-P energy: -14.300 bonds (distance) P-C4' energy: -16.611 flat angles C4'-P-C4' energy: -14.989 flat angles P-C4'-P energy: -12.668 tors. eta vs tors. theta energy: -21.454 Dist. restrs. and SS energy: 0.525 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 382 Temperature: 0.950000 Total energy: -242.877027 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -242.877027 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -243.168033 (E_RNA) where: Base-Base interactions energy: -162.720 where: short stacking energy: -64.758 Base-Backbone interact. energy: -1.002 local terms energy: -79.445200 where: bonds (distance) C4'-P energy: -15.576 bonds (distance) P-C4' energy: -18.008 flat angles C4'-P-C4' energy: -17.345 flat angles P-C4'-P energy: -10.443 tors. eta vs tors. theta energy: -18.073 Dist. restrs. and SS energy: 0.291 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 382 Temperature: 1.000000 Total energy: -223.374137 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -223.374137 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -223.693992 (E_RNA) where: Base-Base interactions energy: -146.279 where: short stacking energy: -70.661 Base-Backbone interact. energy: -0.018 local terms energy: -77.396652 where: bonds (distance) C4'-P energy: -14.085 bonds (distance) P-C4' energy: -15.887 flat angles C4'-P-C4' energy: -17.229 flat angles P-C4'-P energy: -12.879 tors. eta vs tors. theta energy: -17.316 Dist. restrs. and SS energy: 0.320 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 382 Temperature: 1.050000 Total energy: -205.858464 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -205.858464 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -205.920415 (E_RNA) where: Base-Base interactions energy: -131.002 where: short stacking energy: -71.026 Base-Backbone interact. energy: -0.102 local terms energy: -74.816952 where: bonds (distance) C4'-P energy: -12.487 bonds (distance) P-C4' energy: -15.955 flat angles C4'-P-C4' energy: -18.822 flat angles P-C4'-P energy: -6.645 tors. eta vs tors. theta energy: -20.908 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: 9 ===================================== Write number: 382 Temperature: 1.100000 Total energy: -213.611818 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -213.611818 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -214.050723 (E_RNA) where: Base-Base interactions energy: -133.875 where: short stacking energy: -59.859 Base-Backbone interact. energy: -0.210 local terms energy: -79.965930 where: bonds (distance) C4'-P energy: -14.788 bonds (distance) P-C4' energy: -17.303 flat angles C4'-P-C4' energy: -16.476 flat angles P-C4'-P energy: -15.051 tors. eta vs tors. theta energy: -16.349 Dist. restrs. and SS energy: 0.439 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 382 Temperature: 1.150000 Total energy: -220.438716 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -220.438716 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -220.734077 (E_RNA) where: Base-Base interactions energy: -149.429 where: short stacking energy: -61.098 Base-Backbone interact. energy: -0.416 local terms energy: -70.888122 where: bonds (distance) C4'-P energy: -12.868 bonds (distance) P-C4' energy: -14.839 flat angles C4'-P-C4' energy: -17.192 flat angles P-C4'-P energy: -4.962 tors. eta vs tors. theta energy: -21.027 Dist. restrs. and SS energy: 0.295 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 382 Temperature: 1.200000 Total energy: -201.515915 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -201.515915 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -201.580734 (E_RNA) where: Base-Base interactions energy: -125.294 where: short stacking energy: -59.574 Base-Backbone interact. energy: -0.713 local terms energy: -75.573293 where: bonds (distance) C4'-P energy: -16.213 bonds (distance) P-C4' energy: -14.702 flat angles C4'-P-C4' energy: -13.929 flat angles P-C4'-P energy: -13.209 tors. eta vs tors. theta energy: -17.521 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: 2 ===================================== Write number: 382 Temperature: 1.250000 Total energy: -180.115351 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -180.115351 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -180.171230 (E_RNA) where: Base-Base interactions energy: -118.597 where: short stacking energy: -49.357 Base-Backbone interact. energy: -0.359 local terms energy: -61.215358 where: bonds (distance) C4'-P energy: -13.263 bonds (distance) P-C4' energy: -17.192 flat angles C4'-P-C4' energy: -10.007 flat angles P-C4'-P energy: -11.382 tors. eta vs tors. theta energy: -9.372 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: 10 ===================================== Write number: 382 Temperature: 1.300000 Total energy: -157.153005 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -157.153005 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -157.165098 (E_RNA) where: Base-Base interactions energy: -104.169 where: short stacking energy: -47.005 Base-Backbone interact. energy: -0.738 local terms energy: -52.258098 where: bonds (distance) C4'-P energy: -7.642 bonds (distance) P-C4' energy: -14.242 flat angles C4'-P-C4' energy: -11.999 flat angles P-C4'-P energy: -8.417 tors. eta vs tors. theta energy: -9.958 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: 10, replica: 3 ===================================== Write number: 382 Temperature: 1.350000 Total energy: -144.596126 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -144.596126 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -144.692901 (E_RNA) where: Base-Base interactions energy: -89.386 where: short stacking energy: -43.959 Base-Backbone interact. energy: -0.666 local terms energy: -54.641298 where: bonds (distance) C4'-P energy: -11.378 bonds (distance) P-C4' energy: -15.787 flat angles C4'-P-C4' energy: -12.346 flat angles P-C4'-P energy: -6.976 tors. eta vs tors. theta energy: -8.154 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: 1 ===================================== Write number: 383 Temperature: 0.900000 Total energy: -241.887164 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -241.887164 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -242.158987 (E_RNA) where: Base-Base interactions energy: -163.874 where: short stacking energy: -68.626 Base-Backbone interact. energy: -0.022 local terms energy: -78.263577 where: bonds (distance) C4'-P energy: -15.655 bonds (distance) P-C4' energy: -15.279 flat angles C4'-P-C4' energy: -16.431 flat angles P-C4'-P energy: -8.445 tors. eta vs tors. theta energy: -22.455 Dist. restrs. and SS energy: 0.272 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 383 Temperature: 0.950000 Total energy: -237.172934 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -237.172934 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -237.453594 (E_RNA) where: Base-Base interactions energy: -158.059 where: short stacking energy: -71.914 Base-Backbone interact. energy: -0.019 local terms energy: -79.375265 where: bonds (distance) C4'-P energy: -14.179 bonds (distance) P-C4' energy: -15.683 flat angles C4'-P-C4' energy: -17.141 flat angles P-C4'-P energy: -11.617 tors. eta vs tors. theta energy: -20.755 Dist. restrs. and SS energy: 0.281 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 383 Temperature: 1.000000 Total energy: -237.513053 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -237.513053 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -237.713181 (E_RNA) where: Base-Base interactions energy: -159.894 where: short stacking energy: -62.881 Base-Backbone interact. energy: -0.736 local terms energy: -77.083316 where: bonds (distance) C4'-P energy: -16.378 bonds (distance) P-C4' energy: -15.594 flat angles C4'-P-C4' energy: -14.542 flat angles P-C4'-P energy: -8.073 tors. eta vs tors. theta energy: -22.495 Dist. restrs. and SS energy: 0.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 383 Temperature: 1.050000 Total energy: -231.401677 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -231.401677 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -231.556034 (E_RNA) where: Base-Base interactions energy: -151.891 where: short stacking energy: -71.607 Base-Backbone interact. energy: -2.023 local terms energy: -77.641620 where: bonds (distance) C4'-P energy: -13.550 bonds (distance) P-C4' energy: -14.303 flat angles C4'-P-C4' energy: -16.242 flat angles P-C4'-P energy: -10.847 tors. eta vs tors. theta energy: -22.700 Dist. restrs. and SS energy: 0.154 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 383 Temperature: 1.100000 Total energy: -195.122256 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -195.122256 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -195.212532 (E_RNA) where: Base-Base interactions energy: -125.148 where: short stacking energy: -56.942 Base-Backbone interact. energy: 0.642 local terms energy: -70.707095 where: bonds (distance) C4'-P energy: -14.159 bonds (distance) P-C4' energy: -13.201 flat angles C4'-P-C4' energy: -15.186 flat angles P-C4'-P energy: -11.840 tors. eta vs tors. theta energy: -16.321 Dist. restrs. and SS energy: 0.090 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 383 Temperature: 1.150000 Total energy: -215.199673 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -215.199673 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -215.611294 (E_RNA) where: Base-Base interactions energy: -139.827 where: short stacking energy: -63.422 Base-Backbone interact. energy: -1.783 local terms energy: -74.000928 where: bonds (distance) C4'-P energy: -9.759 bonds (distance) P-C4' energy: -15.667 flat angles C4'-P-C4' energy: -17.532 flat angles P-C4'-P energy: -10.726 tors. eta vs tors. theta energy: -20.317 Dist. restrs. and SS energy: 0.412 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 383 Temperature: 1.200000 Total energy: -195.558638 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -195.558638 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -195.618223 (E_RNA) where: Base-Base interactions energy: -126.846 where: short stacking energy: -58.956 Base-Backbone interact. energy: -0.050 local terms energy: -68.722585 where: bonds (distance) C4'-P energy: -13.493 bonds (distance) P-C4' energy: -14.429 flat angles C4'-P-C4' energy: -13.635 flat angles P-C4'-P energy: -11.395 tors. eta vs tors. theta energy: -15.772 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: 8, replica: 10 ===================================== Write number: 383 Temperature: 1.250000 Total energy: -186.264150 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -186.264150 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -187.059743 (E_RNA) where: Base-Base interactions energy: -119.136 where: short stacking energy: -55.613 Base-Backbone interact. energy: -0.256 local terms energy: -67.667667 where: bonds (distance) C4'-P energy: -14.888 bonds (distance) P-C4' energy: -14.291 flat angles C4'-P-C4' energy: -13.173 flat angles P-C4'-P energy: -9.024 tors. eta vs tors. theta energy: -16.292 Dist. restrs. and SS energy: 0.796 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 383 Temperature: 1.300000 Total energy: -156.913423 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -156.913423 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -156.914106 (E_RNA) where: Base-Base interactions energy: -95.716 where: short stacking energy: -33.850 Base-Backbone interact. energy: -0.339 local terms energy: -60.858712 where: bonds (distance) C4'-P energy: -14.607 bonds (distance) P-C4' energy: -17.062 flat angles C4'-P-C4' energy: -11.344 flat angles P-C4'-P energy: -8.386 tors. eta vs tors. theta energy: -9.459 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: 10, replica: 3 ===================================== Write number: 383 Temperature: 1.350000 Total energy: -147.339389 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -147.339389 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -147.490892 (E_RNA) where: Base-Base interactions energy: -92.348 where: short stacking energy: -41.685 Base-Backbone interact. energy: -0.256 local terms energy: -54.887071 where: bonds (distance) C4'-P energy: -9.764 bonds (distance) P-C4' energy: -14.741 flat angles C4'-P-C4' energy: -12.130 flat angles P-C4'-P energy: -12.380 tors. eta vs tors. theta energy: -5.872 Dist. restrs. and SS energy: 0.152 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 384 Temperature: 0.900000 Total energy: -244.965016 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -244.965016 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -245.440694 (E_RNA) where: Base-Base interactions energy: -158.804 where: short stacking energy: -71.759 Base-Backbone interact. energy: -0.880 local terms energy: -85.756663 where: bonds (distance) C4'-P energy: -16.556 bonds (distance) P-C4' energy: -18.216 flat angles C4'-P-C4' energy: -16.416 flat angles P-C4'-P energy: -12.340 tors. eta vs tors. theta energy: -22.228 Dist. restrs. and SS energy: 0.476 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 384 Temperature: 0.950000 Total energy: -236.742161 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -236.742161 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -236.784067 (E_RNA) where: Base-Base interactions energy: -153.529 where: short stacking energy: -71.202 Base-Backbone interact. energy: -0.063 local terms energy: -83.192417 where: bonds (distance) C4'-P energy: -17.529 bonds (distance) P-C4' energy: -12.035 flat angles C4'-P-C4' energy: -17.560 flat angles P-C4'-P energy: -14.919 tors. eta vs tors. theta energy: -21.149 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: 9 ===================================== Write number: 384 Temperature: 1.000000 Total energy: -232.898439 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -232.898439 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -232.993067 (E_RNA) where: Base-Base interactions energy: -151.203 where: short stacking energy: -67.231 Base-Backbone interact. energy: -0.071 local terms energy: -81.719439 where: bonds (distance) C4'-P energy: -14.719 bonds (distance) P-C4' energy: -18.161 flat angles C4'-P-C4' energy: -15.597 flat angles P-C4'-P energy: -12.759 tors. eta vs tors. theta energy: -20.484 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: 4, replica: 6 ===================================== Write number: 384 Temperature: 1.050000 Total energy: -224.016550 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -224.016550 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -224.270367 (E_RNA) where: Base-Base interactions energy: -150.829 where: short stacking energy: -60.784 Base-Backbone interact. energy: -0.072 local terms energy: -73.369318 where: bonds (distance) C4'-P energy: -11.588 bonds (distance) P-C4' energy: -16.721 flat angles C4'-P-C4' energy: -16.916 flat angles P-C4'-P energy: -8.725 tors. eta vs tors. theta energy: -19.419 Dist. restrs. and SS energy: 0.254 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 384 Temperature: 1.100000 Total energy: -215.134007 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -215.134007 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -215.183436 (E_RNA) where: Base-Base interactions energy: -147.262 where: short stacking energy: -77.965 Base-Backbone interact. energy: -0.224 local terms energy: -67.697864 where: bonds (distance) C4'-P energy: -7.615 bonds (distance) P-C4' energy: -17.537 flat angles C4'-P-C4' energy: -16.518 flat angles P-C4'-P energy: -6.401 tors. eta vs tors. theta energy: -19.627 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: 6, replica: 5 ===================================== Write number: 384 Temperature: 1.150000 Total energy: -206.620928 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -206.620928 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -206.836768 (E_RNA) where: Base-Base interactions energy: -133.795 where: short stacking energy: -54.303 Base-Backbone interact. energy: -0.503 local terms energy: -72.538718 where: bonds (distance) C4'-P energy: -14.880 bonds (distance) P-C4' energy: -15.459 flat angles C4'-P-C4' energy: -15.077 flat angles P-C4'-P energy: -10.509 tors. eta vs tors. theta energy: -16.615 Dist. restrs. and SS energy: 0.216 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 384 Temperature: 1.200000 Total energy: -174.779711 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -174.779711 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -174.901486 (E_RNA) where: Base-Base interactions energy: -103.545 where: short stacking energy: -49.648 Base-Backbone interact. energy: -0.160 local terms energy: -71.196834 where: bonds (distance) C4'-P energy: -16.569 bonds (distance) P-C4' energy: -15.060 flat angles C4'-P-C4' energy: -15.131 flat angles P-C4'-P energy: -12.424 tors. eta vs tors. theta energy: -12.013 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: 7 ===================================== Write number: 384 Temperature: 1.250000 Total energy: -187.840603 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -187.840603 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -187.921644 (E_RNA) where: Base-Base interactions energy: -125.372 where: short stacking energy: -55.120 Base-Backbone interact. energy: -0.157 local terms energy: -62.392707 where: bonds (distance) C4'-P energy: -13.477 bonds (distance) P-C4' energy: -11.172 flat angles C4'-P-C4' energy: -14.775 flat angles P-C4'-P energy: -6.386 tors. eta vs tors. theta energy: -16.583 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: 3 ===================================== Write number: 384 Temperature: 1.300000 Total energy: -175.994690 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -175.994690 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -176.065570 (E_RNA) where: Base-Base interactions energy: -103.850 where: short stacking energy: -50.395 Base-Backbone interact. energy: -0.079 local terms energy: -72.136581 where: bonds (distance) C4'-P energy: -16.543 bonds (distance) P-C4' energy: -12.370 flat angles C4'-P-C4' energy: -16.427 flat angles P-C4'-P energy: -15.102 tors. eta vs tors. theta energy: -11.695 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: 10, replica: 2 ===================================== Write number: 384 Temperature: 1.350000 Total energy: -139.929354 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -139.929354 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -140.085613 (E_RNA) where: Base-Base interactions energy: -85.878 where: short stacking energy: -43.439 Base-Backbone interact. energy: 0.860 local terms energy: -55.068275 where: bonds (distance) C4'-P energy: -11.147 bonds (distance) P-C4' energy: -17.273 flat angles C4'-P-C4' energy: -10.674 flat angles P-C4'-P energy: -9.231 tors. eta vs tors. theta energy: -6.743 Dist. restrs. and SS energy: 0.156 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 385 Temperature: 0.900000 Total energy: -244.086545 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -244.086545 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -244.289597 (E_RNA) where: Base-Base interactions energy: -153.583 where: short stacking energy: -70.782 Base-Backbone interact. energy: -0.342 local terms energy: -90.364330 where: bonds (distance) C4'-P energy: -16.937 bonds (distance) P-C4' energy: -17.466 flat angles C4'-P-C4' energy: -18.744 flat angles P-C4'-P energy: -14.303 tors. eta vs tors. theta energy: -22.914 Dist. restrs. and SS energy: 0.203 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 385 Temperature: 0.950000 Total energy: -239.652175 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -239.652175 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -239.983989 (E_RNA) where: Base-Base interactions energy: -163.176 where: short stacking energy: -72.137 Base-Backbone interact. energy: -0.081 local terms energy: -76.726618 where: bonds (distance) C4'-P energy: -14.127 bonds (distance) P-C4' energy: -13.021 flat angles C4'-P-C4' energy: -17.338 flat angles P-C4'-P energy: -9.885 tors. eta vs tors. theta energy: -22.356 Dist. restrs. and SS energy: 0.332 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 385 Temperature: 1.000000 Total energy: -222.000851 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -222.000851 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -222.270903 (E_RNA) where: Base-Base interactions energy: -142.564 where: short stacking energy: -55.924 Base-Backbone interact. energy: -1.013 local terms energy: -78.694683 where: bonds (distance) C4'-P energy: -15.496 bonds (distance) P-C4' energy: -18.244 flat angles C4'-P-C4' energy: -16.759 flat angles P-C4'-P energy: -13.593 tors. eta vs tors. theta energy: -14.603 Dist. restrs. and SS energy: 0.270 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 385 Temperature: 1.050000 Total energy: -215.056907 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -215.056907 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -215.136643 (E_RNA) where: Base-Base interactions energy: -146.978 where: short stacking energy: -69.366 Base-Backbone interact. energy: -0.210 local terms energy: -67.948976 where: bonds (distance) C4'-P energy: -12.115 bonds (distance) P-C4' energy: -16.010 flat angles C4'-P-C4' energy: -15.340 flat angles P-C4'-P energy: -8.219 tors. eta vs tors. theta energy: -16.265 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: 5, replica: 6 ===================================== Write number: 385 Temperature: 1.100000 Total energy: -205.626551 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -205.626551 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -205.656352 (E_RNA) where: Base-Base interactions energy: -130.057 where: short stacking energy: -61.933 Base-Backbone interact. energy: 0.361 local terms energy: -75.960763 where: bonds (distance) C4'-P energy: -15.919 bonds (distance) P-C4' energy: -18.995 flat angles C4'-P-C4' energy: -12.244 flat angles P-C4'-P energy: -10.059 tors. eta vs tors. theta energy: -18.744 Dist. restrs. and SS energy: 0.030 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 385 Temperature: 1.150000 Total energy: -209.326258 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -209.326258 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -209.550091 (E_RNA) where: Base-Base interactions energy: -141.831 where: short stacking energy: -58.197 Base-Backbone interact. energy: -0.011 local terms energy: -67.708103 where: bonds (distance) C4'-P energy: -10.716 bonds (distance) P-C4' energy: -15.812 flat angles C4'-P-C4' energy: -15.207 flat angles P-C4'-P energy: -9.907 tors. eta vs tors. theta energy: -16.066 Dist. restrs. and SS energy: 0.224 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 385 Temperature: 1.200000 Total energy: -186.783744 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -186.783744 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -186.916350 (E_RNA) where: Base-Base interactions energy: -119.733 where: short stacking energy: -57.203 Base-Backbone interact. energy: -2.283 local terms energy: -64.900689 where: bonds (distance) C4'-P energy: -12.707 bonds (distance) P-C4' energy: -15.389 flat angles C4'-P-C4' energy: -15.739 flat angles P-C4'-P energy: -8.485 tors. eta vs tors. theta energy: -12.581 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: 7 ===================================== Write number: 385 Temperature: 1.250000 Total energy: -161.288800 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -161.288800 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -161.672560 (E_RNA) where: Base-Base interactions energy: -95.362 where: short stacking energy: -46.704 Base-Backbone interact. energy: -0.470 local terms energy: -65.840564 where: bonds (distance) C4'-P energy: -14.507 bonds (distance) P-C4' energy: -16.237 flat angles C4'-P-C4' energy: -13.675 flat angles P-C4'-P energy: -6.761 tors. eta vs tors. theta energy: -14.660 Dist. restrs. and SS energy: 0.384 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 385 Temperature: 1.300000 Total energy: -158.910805 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -158.910805 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -159.357938 (E_RNA) where: Base-Base interactions energy: -98.243 where: short stacking energy: -41.041 Base-Backbone interact. energy: 0.622 local terms energy: -61.736441 where: bonds (distance) C4'-P energy: -11.878 bonds (distance) P-C4' energy: -13.592 flat angles C4'-P-C4' energy: -13.161 flat angles P-C4'-P energy: -11.545 tors. eta vs tors. theta energy: -11.560 Dist. restrs. and SS energy: 0.447 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 385 Temperature: 1.350000 Total energy: -154.395495 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -154.395495 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -154.424862 (E_RNA) where: Base-Base interactions energy: -96.548 where: short stacking energy: -37.710 Base-Backbone interact. energy: -0.265 local terms energy: -57.611415 where: bonds (distance) C4'-P energy: -11.617 bonds (distance) P-C4' energy: -17.724 flat angles C4'-P-C4' energy: -13.181 flat angles P-C4'-P energy: -6.180 tors. eta vs tors. theta energy: -8.909 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: 1 ===================================== Write number: 386 Temperature: 0.900000 Total energy: -251.441721 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -251.441721 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -251.529751 (E_RNA) where: Base-Base interactions energy: -168.471 where: short stacking energy: -70.389 Base-Backbone interact. energy: -0.141 local terms energy: -82.916996 where: bonds (distance) C4'-P energy: -16.808 bonds (distance) P-C4' energy: -18.070 flat angles C4'-P-C4' energy: -14.707 flat angles P-C4'-P energy: -11.737 tors. eta vs tors. theta energy: -21.595 Dist. restrs. and SS energy: 0.088 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 386 Temperature: 0.950000 Total energy: -239.171131 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -239.171131 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -239.478458 (E_RNA) where: Base-Base interactions energy: -164.987 where: short stacking energy: -70.294 Base-Backbone interact. energy: -0.081 local terms energy: -74.411164 where: bonds (distance) C4'-P energy: -11.708 bonds (distance) P-C4' energy: -16.439 flat angles C4'-P-C4' energy: -17.121 flat angles P-C4'-P energy: -7.466 tors. eta vs tors. theta energy: -21.678 Dist. restrs. and SS energy: 0.307 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 386 Temperature: 1.000000 Total energy: -238.522296 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -238.522296 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -239.088538 (E_RNA) where: Base-Base interactions energy: -158.224 where: short stacking energy: -72.255 Base-Backbone interact. energy: -0.796 local terms energy: -80.068152 where: bonds (distance) C4'-P energy: -13.326 bonds (distance) P-C4' energy: -18.680 flat angles C4'-P-C4' energy: -18.941 flat angles P-C4'-P energy: -7.681 tors. eta vs tors. theta energy: -21.440 Dist. restrs. and SS energy: 0.566 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 386 Temperature: 1.050000 Total energy: -217.904889 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -217.904889 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -218.000561 (E_RNA) where: Base-Base interactions energy: -142.320 where: short stacking energy: -69.093 Base-Backbone interact. energy: -0.327 local terms energy: -75.354171 where: bonds (distance) C4'-P energy: -13.973 bonds (distance) P-C4' energy: -17.591 flat angles C4'-P-C4' energy: -17.460 flat angles P-C4'-P energy: -11.521 tors. eta vs tors. theta energy: -14.809 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: 5, replica: 6 ===================================== Write number: 386 Temperature: 1.100000 Total energy: -205.762074 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -205.762074 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -205.819851 (E_RNA) where: Base-Base interactions energy: -140.552 where: short stacking energy: -59.810 Base-Backbone interact. energy: -0.051 local terms energy: -65.216852 where: bonds (distance) C4'-P energy: -14.072 bonds (distance) P-C4' energy: -16.981 flat angles C4'-P-C4' energy: -8.541 flat angles P-C4'-P energy: -11.485 tors. eta vs tors. theta energy: -14.138 Dist. restrs. and SS energy: 0.058 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 386 Temperature: 1.150000 Total energy: -210.933873 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -210.933873 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -211.102054 (E_RNA) where: Base-Base interactions energy: -143.613 where: short stacking energy: -61.501 Base-Backbone interact. energy: -0.219 local terms energy: -67.269432 where: bonds (distance) C4'-P energy: -12.039 bonds (distance) P-C4' energy: -12.662 flat angles C4'-P-C4' energy: -14.521 flat angles P-C4'-P energy: -14.548 tors. eta vs tors. theta energy: -13.500 Dist. restrs. and SS energy: 0.168 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 386 Temperature: 1.200000 Total energy: -165.774141 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -165.774141 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -165.885946 (E_RNA) where: Base-Base interactions energy: -102.757 where: short stacking energy: -46.111 Base-Backbone interact. energy: -0.235 local terms energy: -62.894211 where: bonds (distance) C4'-P energy: -13.688 bonds (distance) P-C4' energy: -16.790 flat angles C4'-P-C4' energy: -11.288 flat angles P-C4'-P energy: -10.084 tors. eta vs tors. theta energy: -11.045 Dist. restrs. and SS energy: 0.112 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 386 Temperature: 1.250000 Total energy: -164.164586 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -164.164586 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -164.247138 (E_RNA) where: Base-Base interactions energy: -93.216 where: short stacking energy: -38.701 Base-Backbone interact. energy: -1.400 local terms energy: -69.631599 where: bonds (distance) C4'-P energy: -17.650 bonds (distance) P-C4' energy: -15.895 flat angles C4'-P-C4' energy: -14.713 flat angles P-C4'-P energy: -10.561 tors. eta vs tors. theta energy: -10.812 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: 9, replica: 2 ===================================== Write number: 386 Temperature: 1.300000 Total energy: -160.819670 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -160.819670 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -160.869249 (E_RNA) where: Base-Base interactions energy: -108.522 where: short stacking energy: -49.246 Base-Backbone interact. energy: -0.324 local terms energy: -52.022693 where: bonds (distance) C4'-P energy: -11.543 bonds (distance) P-C4' energy: -15.343 flat angles C4'-P-C4' energy: -11.463 flat angles P-C4'-P energy: -5.844 tors. eta vs tors. theta energy: -7.830 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: 10, replica: 3 ===================================== Write number: 386 Temperature: 1.350000 Total energy: -172.809070 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -172.809070 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -173.519002 (E_RNA) where: Base-Base interactions energy: -107.806 where: short stacking energy: -50.482 Base-Backbone interact. energy: 0.012 local terms energy: -65.725390 where: bonds (distance) C4'-P energy: -12.830 bonds (distance) P-C4' energy: -13.634 flat angles C4'-P-C4' energy: -13.225 flat angles P-C4'-P energy: -13.028 tors. eta vs tors. theta energy: -13.008 Dist. restrs. and SS energy: 0.710 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 387 Temperature: 0.900000 Total energy: -245.527474 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -245.527474 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -245.863048 (E_RNA) where: Base-Base interactions energy: -160.361 where: short stacking energy: -79.085 Base-Backbone interact. energy: -0.931 local terms energy: -84.571554 where: bonds (distance) C4'-P energy: -13.239 bonds (distance) P-C4' energy: -18.852 flat angles C4'-P-C4' energy: -14.910 flat angles P-C4'-P energy: -14.954 tors. eta vs tors. theta energy: -22.616 Dist. restrs. and SS energy: 0.336 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 387 Temperature: 0.950000 Total energy: -239.200485 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -239.200485 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -239.426247 (E_RNA) where: Base-Base interactions energy: -159.563 where: short stacking energy: -72.597 Base-Backbone interact. energy: -0.035 local terms energy: -79.828445 where: bonds (distance) C4'-P energy: -12.793 bonds (distance) P-C4' energy: -15.480 flat angles C4'-P-C4' energy: -18.224 flat angles P-C4'-P energy: -12.237 tors. eta vs tors. theta energy: -21.095 Dist. restrs. and SS energy: 0.226 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 387 Temperature: 1.000000 Total energy: -233.084659 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -233.084659 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -233.202666 (E_RNA) where: Base-Base interactions energy: -160.028 where: short stacking energy: -68.722 Base-Backbone interact. energy: -0.149 local terms energy: -73.026380 where: bonds (distance) C4'-P energy: -13.898 bonds (distance) P-C4' energy: -18.144 flat angles C4'-P-C4' energy: -10.374 flat angles P-C4'-P energy: -11.866 tors. eta vs tors. theta energy: -18.744 Dist. restrs. and SS energy: 0.118 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 387 Temperature: 1.050000 Total energy: -211.716150 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -211.716150 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -211.977558 (E_RNA) where: Base-Base interactions energy: -129.845 where: short stacking energy: -68.699 Base-Backbone interact. energy: 1.604 local terms energy: -83.735932 where: bonds (distance) C4'-P energy: -17.616 bonds (distance) P-C4' energy: -16.000 flat angles C4'-P-C4' energy: -16.599 flat angles P-C4'-P energy: -13.635 tors. eta vs tors. theta energy: -19.886 Dist. restrs. and SS energy: 0.261 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 387 Temperature: 1.100000 Total energy: -193.543507 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -193.543507 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -193.915331 (E_RNA) where: Base-Base interactions energy: -121.429 where: short stacking energy: -64.476 Base-Backbone interact. energy: -0.021 local terms energy: -72.465002 where: bonds (distance) C4'-P energy: -11.650 bonds (distance) P-C4' energy: -15.412 flat angles C4'-P-C4' energy: -16.602 flat angles P-C4'-P energy: -9.142 tors. eta vs tors. theta energy: -19.659 Dist. restrs. and SS energy: 0.372 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 387 Temperature: 1.150000 Total energy: -208.451058 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -208.451058 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -208.567746 (E_RNA) where: Base-Base interactions energy: -136.780 where: short stacking energy: -53.948 Base-Backbone interact. energy: -1.348 local terms energy: -70.439382 where: bonds (distance) C4'-P energy: -14.193 bonds (distance) P-C4' energy: -16.329 flat angles C4'-P-C4' energy: -14.552 flat angles P-C4'-P energy: -7.407 tors. eta vs tors. theta energy: -17.958 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: 7, replica: 7 ===================================== Write number: 387 Temperature: 1.200000 Total energy: -166.890500 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -166.890500 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -167.137002 (E_RNA) where: Base-Base interactions energy: -108.553 where: short stacking energy: -46.426 Base-Backbone interact. energy: -0.637 local terms energy: -57.946592 where: bonds (distance) C4'-P energy: -13.637 bonds (distance) P-C4' energy: -11.443 flat angles C4'-P-C4' energy: -14.306 flat angles P-C4'-P energy: -11.521 tors. eta vs tors. theta energy: -7.039 Dist. restrs. and SS energy: 0.247 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 387 Temperature: 1.250000 Total energy: -193.101997 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -193.101997 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -193.123076 (E_RNA) where: Base-Base interactions energy: -124.340 where: short stacking energy: -62.587 Base-Backbone interact. energy: -0.035 local terms energy: -68.747953 where: bonds (distance) C4'-P energy: -11.427 bonds (distance) P-C4' energy: -16.358 flat angles C4'-P-C4' energy: -14.367 flat angles P-C4'-P energy: -11.714 tors. eta vs tors. theta energy: -14.882 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: 9, replica: 10 ===================================== Write number: 387 Temperature: 1.300000 Total energy: -153.850799 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -153.850799 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -154.513841 (E_RNA) where: Base-Base interactions energy: -92.057 where: short stacking energy: -47.295 Base-Backbone interact. energy: -0.264 local terms energy: -62.193463 where: bonds (distance) C4'-P energy: -10.095 bonds (distance) P-C4' energy: -17.365 flat angles C4'-P-C4' energy: -15.441 flat angles P-C4'-P energy: -9.777 tors. eta vs tors. theta energy: -9.516 Dist. restrs. and SS energy: 0.663 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 387 Temperature: 1.350000 Total energy: -167.907584 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -167.907584 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -168.233943 (E_RNA) where: Base-Base interactions energy: -102.592 where: short stacking energy: -51.415 Base-Backbone interact. energy: -0.967 local terms energy: -64.675872 where: bonds (distance) C4'-P energy: -14.507 bonds (distance) P-C4' energy: -16.339 flat angles C4'-P-C4' energy: -14.655 flat angles P-C4'-P energy: -8.553 tors. eta vs tors. theta energy: -10.622 Dist. restrs. and SS energy: 0.326 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 388 Temperature: 0.900000 Total energy: -239.594642 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -239.594642 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -239.887999 (E_RNA) where: Base-Base interactions energy: -167.299 where: short stacking energy: -68.568 Base-Backbone interact. energy: -0.890 local terms energy: -71.699165 where: bonds (distance) C4'-P energy: -10.888 bonds (distance) P-C4' energy: -14.581 flat angles C4'-P-C4' energy: -15.402 flat angles P-C4'-P energy: -10.282 tors. eta vs tors. theta energy: -20.545 Dist. restrs. and SS energy: 0.293 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 388 Temperature: 0.950000 Total energy: -233.668429 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -233.668429 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -234.216641 (E_RNA) where: Base-Base interactions energy: -157.657 where: short stacking energy: -65.612 Base-Backbone interact. energy: -0.046 local terms energy: -76.513789 where: bonds (distance) C4'-P energy: -11.418 bonds (distance) P-C4' energy: -15.899 flat angles C4'-P-C4' energy: -16.196 flat angles P-C4'-P energy: -14.300 tors. eta vs tors. theta energy: -18.700 Dist. restrs. and SS energy: 0.548 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 388 Temperature: 1.000000 Total energy: -221.684143 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -221.684143 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -221.684143 (E_RNA) where: Base-Base interactions energy: -139.659 where: short stacking energy: -70.849 Base-Backbone interact. energy: -0.099 local terms energy: -81.926107 where: bonds (distance) C4'-P energy: -14.755 bonds (distance) P-C4' energy: -16.276 flat angles C4'-P-C4' energy: -18.037 flat angles P-C4'-P energy: -10.814 tors. eta vs tors. theta energy: -22.045 Dist. restrs. and SS energy: 0.000 (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: 388 Temperature: 1.050000 Total energy: -220.664938 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -220.664938 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -221.747570 (E_RNA) where: Base-Base interactions energy: -142.718 where: short stacking energy: -61.808 Base-Backbone interact. energy: -0.824 local terms energy: -78.205170 where: bonds (distance) C4'-P energy: -15.510 bonds (distance) P-C4' energy: -18.323 flat angles C4'-P-C4' energy: -17.329 flat angles P-C4'-P energy: -10.143 tors. eta vs tors. theta energy: -16.901 Dist. restrs. and SS energy: 1.083 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 388 Temperature: 1.100000 Total energy: -196.912235 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -196.912235 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -196.974559 (E_RNA) where: Base-Base interactions energy: -130.619 where: short stacking energy: -68.357 Base-Backbone interact. energy: -0.719 local terms energy: -65.635927 where: bonds (distance) C4'-P energy: -14.804 bonds (distance) P-C4' energy: -11.546 flat angles C4'-P-C4' energy: -14.979 flat angles P-C4'-P energy: -9.304 tors. eta vs tors. theta energy: -15.003 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: 6 ===================================== Write number: 388 Temperature: 1.150000 Total energy: -206.437417 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -206.437417 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -206.764061 (E_RNA) where: Base-Base interactions energy: -143.543 where: short stacking energy: -67.379 Base-Backbone interact. energy: -0.082 local terms energy: -63.139457 where: bonds (distance) C4'-P energy: -8.938 bonds (distance) P-C4' energy: -11.191 flat angles C4'-P-C4' energy: -17.034 flat angles P-C4'-P energy: -7.193 tors. eta vs tors. theta energy: -18.784 Dist. restrs. and SS energy: 0.327 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 388 Temperature: 1.200000 Total energy: -187.066081 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -187.066081 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -187.299480 (E_RNA) where: Base-Base interactions energy: -121.695 where: short stacking energy: -51.634 Base-Backbone interact. energy: -0.195 local terms energy: -65.409581 where: bonds (distance) C4'-P energy: -16.387 bonds (distance) P-C4' energy: -13.031 flat angles C4'-P-C4' energy: -15.525 flat angles P-C4'-P energy: -9.894 tors. eta vs tors. theta energy: -10.574 Dist. restrs. and SS energy: 0.233 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 388 Temperature: 1.250000 Total energy: -158.431696 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -158.431696 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -158.434653 (E_RNA) where: Base-Base interactions energy: -97.944 where: short stacking energy: -37.576 Base-Backbone interact. energy: -0.360 local terms energy: -60.131006 where: bonds (distance) C4'-P energy: -14.529 bonds (distance) P-C4' energy: -13.983 flat angles C4'-P-C4' energy: -18.405 flat angles P-C4'-P energy: -8.970 tors. eta vs tors. theta energy: -4.245 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: 3 ===================================== Write number: 388 Temperature: 1.300000 Total energy: -160.583136 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -160.583136 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -160.887945 (E_RNA) where: Base-Base interactions energy: -98.155 where: short stacking energy: -47.861 Base-Backbone interact. energy: 0.436 local terms energy: -63.168768 where: bonds (distance) C4'-P energy: -17.160 bonds (distance) P-C4' energy: -16.110 flat angles C4'-P-C4' energy: -14.986 flat angles P-C4'-P energy: -4.825 tors. eta vs tors. theta energy: -10.087 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: 10, replica: 10 ===================================== Write number: 388 Temperature: 1.350000 Total energy: -171.821694 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -171.821694 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -171.957802 (E_RNA) where: Base-Base interactions energy: -109.568 where: short stacking energy: -49.932 Base-Backbone interact. energy: 0.247 local terms energy: -62.636486 where: bonds (distance) C4'-P energy: -10.363 bonds (distance) P-C4' energy: -14.706 flat angles C4'-P-C4' energy: -12.789 flat angles P-C4'-P energy: -10.785 tors. eta vs tors. theta energy: -13.994 Dist. restrs. and SS energy: 0.136 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 389 Temperature: 0.900000 Total energy: -252.341871 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -252.341871 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -252.422402 (E_RNA) where: Base-Base interactions energy: -169.939 where: short stacking energy: -70.759 Base-Backbone interact. energy: -0.588 local terms energy: -81.894764 where: bonds (distance) C4'-P energy: -14.180 bonds (distance) P-C4' energy: -16.058 flat angles C4'-P-C4' energy: -14.623 flat angles P-C4'-P energy: -13.548 tors. eta vs tors. theta energy: -23.486 Dist. restrs. and SS energy: 0.081 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 389 Temperature: 0.950000 Total energy: -241.371181 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -241.371181 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -241.686151 (E_RNA) where: Base-Base interactions energy: -161.955 where: short stacking energy: -68.060 Base-Backbone interact. energy: -0.662 local terms energy: -79.068900 where: bonds (distance) C4'-P energy: -14.540 bonds (distance) P-C4' energy: -16.410 flat angles C4'-P-C4' energy: -17.603 flat angles P-C4'-P energy: -11.738 tors. eta vs tors. theta energy: -18.778 Dist. restrs. and SS energy: 0.315 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 389 Temperature: 1.000000 Total energy: -227.404809 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -227.404809 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -227.729493 (E_RNA) where: Base-Base interactions energy: -151.013 where: short stacking energy: -61.778 Base-Backbone interact. energy: -2.417 local terms energy: -74.299615 where: bonds (distance) C4'-P energy: -13.013 bonds (distance) P-C4' energy: -15.843 flat angles C4'-P-C4' energy: -18.366 flat angles P-C4'-P energy: -8.996 tors. eta vs tors. theta energy: -18.082 Dist. restrs. and SS energy: 0.325 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 389 Temperature: 1.050000 Total energy: -234.121539 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -234.121539 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -234.510118 (E_RNA) where: Base-Base interactions energy: -150.217 where: short stacking energy: -69.091 Base-Backbone interact. energy: -0.196 local terms energy: -84.097498 where: bonds (distance) C4'-P energy: -16.983 bonds (distance) P-C4' energy: -15.990 flat angles C4'-P-C4' energy: -17.540 flat angles P-C4'-P energy: -13.414 tors. eta vs tors. theta energy: -20.171 Dist. restrs. and SS energy: 0.389 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 389 Temperature: 1.100000 Total energy: -186.001767 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -186.001767 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -186.091821 (E_RNA) where: Base-Base interactions energy: -111.948 where: short stacking energy: -61.191 Base-Backbone interact. energy: -0.530 local terms energy: -73.614027 where: bonds (distance) C4'-P energy: -17.889 bonds (distance) P-C4' energy: -16.812 flat angles C4'-P-C4' energy: -11.479 flat angles P-C4'-P energy: -8.156 tors. eta vs tors. theta energy: -19.278 Dist. restrs. and SS energy: 0.090 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 389 Temperature: 1.150000 Total energy: -204.868428 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -204.868428 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -205.102825 (E_RNA) where: Base-Base interactions energy: -138.002 where: short stacking energy: -61.175 Base-Backbone interact. energy: 1.044 local terms energy: -68.144558 where: bonds (distance) C4'-P energy: -7.363 bonds (distance) P-C4' energy: -14.257 flat angles C4'-P-C4' energy: -17.463 flat angles P-C4'-P energy: -10.248 tors. eta vs tors. theta energy: -18.814 Dist. restrs. and SS energy: 0.234 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 389 Temperature: 1.200000 Total energy: -188.207470 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -188.207470 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -188.261016 (E_RNA) where: Base-Base interactions energy: -122.252 where: short stacking energy: -52.013 Base-Backbone interact. energy: -0.210 local terms energy: -65.798624 where: bonds (distance) C4'-P energy: -10.093 bonds (distance) P-C4' energy: -14.684 flat angles C4'-P-C4' energy: -16.613 flat angles P-C4'-P energy: -9.140 tors. eta vs tors. theta energy: -15.269 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: 3 ===================================== Write number: 389 Temperature: 1.250000 Total energy: -173.482332 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -173.482332 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -173.544759 (E_RNA) where: Base-Base interactions energy: -112.894 where: short stacking energy: -49.037 Base-Backbone interact. energy: -1.135 local terms energy: -59.516376 where: bonds (distance) C4'-P energy: -12.501 bonds (distance) P-C4' energy: -12.182 flat angles C4'-P-C4' energy: -16.626 flat angles P-C4'-P energy: -5.857 tors. eta vs tors. theta energy: -12.351 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: 9, replica: 7 ===================================== Write number: 389 Temperature: 1.300000 Total energy: -158.956167 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -158.956167 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -159.215036 (E_RNA) where: Base-Base interactions energy: -100.224 where: short stacking energy: -40.878 Base-Backbone interact. energy: -0.061 local terms energy: -58.930101 where: bonds (distance) C4'-P energy: -12.035 bonds (distance) P-C4' energy: -12.800 flat angles C4'-P-C4' energy: -16.319 flat angles P-C4'-P energy: -5.521 tors. eta vs tors. theta energy: -12.255 Dist. restrs. and SS energy: 0.259 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 389 Temperature: 1.350000 Total energy: -158.612745 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -158.612745 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -158.613182 (E_RNA) where: Base-Base interactions energy: -104.559 where: short stacking energy: -48.863 Base-Backbone interact. energy: -0.004 local terms energy: -54.050009 where: bonds (distance) C4'-P energy: -8.620 bonds (distance) P-C4' energy: -16.957 flat angles C4'-P-C4' energy: -12.171 flat angles P-C4'-P energy: -6.989 tors. eta vs tors. theta energy: -9.313 Dist. restrs. and SS energy: 0.000 (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: 390 Temperature: 0.900000 Total energy: -246.490620 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -246.490620 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -247.037486 (E_RNA) where: Base-Base interactions energy: -168.241 where: short stacking energy: -73.264 Base-Backbone interact. energy: -0.014 local terms energy: -78.783201 where: bonds (distance) C4'-P energy: -17.135 bonds (distance) P-C4' energy: -16.737 flat angles C4'-P-C4' energy: -12.616 flat angles P-C4'-P energy: -13.096 tors. eta vs tors. theta energy: -19.199 Dist. restrs. and SS energy: 0.547 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 390 Temperature: 0.950000 Total energy: -240.162051 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -240.162051 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -240.204891 (E_RNA) where: Base-Base interactions energy: -155.387 where: short stacking energy: -76.557 Base-Backbone interact. energy: -0.008 local terms energy: -84.809934 where: bonds (distance) C4'-P energy: -14.847 bonds (distance) P-C4' energy: -16.005 flat angles C4'-P-C4' energy: -13.260 flat angles P-C4'-P energy: -16.026 tors. eta vs tors. theta energy: -24.672 Dist. restrs. and SS energy: 0.043 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 390 Temperature: 1.000000 Total energy: -239.284001 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -239.284001 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -239.677198 (E_RNA) where: Base-Base interactions energy: -158.456 where: short stacking energy: -69.017 Base-Backbone interact. energy: -0.673 local terms energy: -80.548203 where: bonds (distance) C4'-P energy: -14.428 bonds (distance) P-C4' energy: -16.061 flat angles C4'-P-C4' energy: -17.877 flat angles P-C4'-P energy: -11.634 tors. eta vs tors. theta energy: -20.549 Dist. restrs. and SS energy: 0.393 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 390 Temperature: 1.050000 Total energy: -237.825682 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -237.825682 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -237.989807 (E_RNA) where: Base-Base interactions energy: -154.146 where: short stacking energy: -69.143 Base-Backbone interact. energy: -0.004 local terms energy: -83.840330 where: bonds (distance) C4'-P energy: -15.480 bonds (distance) P-C4' energy: -17.703 flat angles C4'-P-C4' energy: -17.400 flat angles P-C4'-P energy: -12.920 tors. eta vs tors. theta energy: -20.338 Dist. restrs. and SS energy: 0.164 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 390 Temperature: 1.100000 Total energy: -201.329244 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -201.329244 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -201.417346 (E_RNA) where: Base-Base interactions energy: -126.821 where: short stacking energy: -59.962 Base-Backbone interact. energy: -0.009 local terms energy: -74.586882 where: bonds (distance) C4'-P energy: -12.831 bonds (distance) P-C4' energy: -16.890 flat angles C4'-P-C4' energy: -16.611 flat angles P-C4'-P energy: -11.221 tors. eta vs tors. theta energy: -17.034 Dist. restrs. and SS energy: 0.088 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 390 Temperature: 1.150000 Total energy: -206.265204 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -206.265204 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -206.275012 (E_RNA) where: Base-Base interactions energy: -136.258 where: short stacking energy: -61.595 Base-Backbone interact. energy: -0.566 local terms energy: -69.450417 where: bonds (distance) C4'-P energy: -12.024 bonds (distance) P-C4' energy: -13.927 flat angles C4'-P-C4' energy: -13.821 flat angles P-C4'-P energy: -7.958 tors. eta vs tors. theta energy: -21.721 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: 3 ===================================== Write number: 390 Temperature: 1.200000 Total energy: -206.156599 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -206.156599 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -206.189957 (E_RNA) where: Base-Base interactions energy: -132.026 where: short stacking energy: -65.041 Base-Backbone interact. energy: -0.067 local terms energy: -74.096737 where: bonds (distance) C4'-P energy: -12.443 bonds (distance) P-C4' energy: -16.660 flat angles C4'-P-C4' energy: -14.626 flat angles P-C4'-P energy: -13.514 tors. eta vs tors. theta energy: -16.854 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: 2 ===================================== Write number: 390 Temperature: 1.250000 Total energy: -181.604051 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -181.604051 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -181.631968 (E_RNA) where: Base-Base interactions energy: -122.391 where: short stacking energy: -58.605 Base-Backbone interact. energy: -0.196 local terms energy: -59.045627 where: bonds (distance) C4'-P energy: -14.473 bonds (distance) P-C4' energy: -13.940 flat angles C4'-P-C4' energy: -11.694 flat angles P-C4'-P energy: -9.700 tors. eta vs tors. theta energy: -9.239 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: 10 ===================================== Write number: 390 Temperature: 1.300000 Total energy: -166.108681 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -166.108681 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -166.134093 (E_RNA) where: Base-Base interactions energy: -115.335 where: short stacking energy: -49.437 Base-Backbone interact. energy: -0.247 local terms energy: -50.552663 where: bonds (distance) C4'-P energy: -5.513 bonds (distance) P-C4' energy: -13.215 flat angles C4'-P-C4' energy: -13.574 flat angles P-C4'-P energy: -8.074 tors. eta vs tors. theta energy: -10.178 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: 10, replica: 7 ===================================== Write number: 390 Temperature: 1.350000 Total energy: -142.073740 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -142.073740 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -142.280887 (E_RNA) where: Base-Base interactions energy: -89.559 where: short stacking energy: -42.309 Base-Backbone interact. energy: -0.493 local terms energy: -52.229169 where: bonds (distance) C4'-P energy: -13.513 bonds (distance) P-C4' energy: -8.673 flat angles C4'-P-C4' energy: -14.007 flat angles P-C4'-P energy: -10.177 tors. eta vs tors. theta energy: -5.859 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: 8 ===================================== Write number: 391 Temperature: 0.900000 Total energy: -240.504914 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -240.504914 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -240.543637 (E_RNA) where: Base-Base interactions energy: -154.872 where: short stacking energy: -71.373 Base-Backbone interact. energy: -0.490 local terms energy: -85.182060 where: bonds (distance) C4'-P energy: -15.877 bonds (distance) P-C4' energy: -15.655 flat angles C4'-P-C4' energy: -14.882 flat angles P-C4'-P energy: -15.319 tors. eta vs tors. theta energy: -23.449 Dist. restrs. and SS energy: 0.039 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 391 Temperature: 0.950000 Total energy: -235.552950 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -235.552950 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -235.596115 (E_RNA) where: Base-Base interactions energy: -156.066 where: short stacking energy: -64.952 Base-Backbone interact. energy: -0.790 local terms energy: -78.740295 where: bonds (distance) C4'-P energy: -11.318 bonds (distance) P-C4' energy: -15.640 flat angles C4'-P-C4' energy: -15.582 flat angles P-C4'-P energy: -14.604 tors. eta vs tors. theta energy: -21.596 Dist. restrs. and SS energy: 0.043 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 391 Temperature: 1.000000 Total energy: -232.697863 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -232.697863 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -232.933271 (E_RNA) where: Base-Base interactions energy: -160.319 where: short stacking energy: -72.346 Base-Backbone interact. energy: -0.457 local terms energy: -72.157112 where: bonds (distance) C4'-P energy: -11.120 bonds (distance) P-C4' energy: -15.422 flat angles C4'-P-C4' energy: -16.117 flat angles P-C4'-P energy: -8.804 tors. eta vs tors. theta energy: -20.693 Dist. restrs. and SS energy: 0.235 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 391 Temperature: 1.050000 Total energy: -210.104316 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -210.104316 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -210.104316 (E_RNA) where: Base-Base interactions energy: -139.330 where: short stacking energy: -66.520 Base-Backbone interact. energy: -0.303 local terms energy: -70.471070 where: bonds (distance) C4'-P energy: -14.353 bonds (distance) P-C4' energy: -14.931 flat angles C4'-P-C4' energy: -18.329 flat angles P-C4'-P energy: -7.542 tors. eta vs tors. theta energy: -15.316 Dist. restrs. and SS energy: 0.000 (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: 391 Temperature: 1.100000 Total energy: -221.793886 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -221.793886 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -222.016051 (E_RNA) where: Base-Base interactions energy: -145.602 where: short stacking energy: -65.406 Base-Backbone interact. energy: -0.894 local terms energy: -75.520521 where: bonds (distance) C4'-P energy: -14.701 bonds (distance) P-C4' energy: -14.310 flat angles C4'-P-C4' energy: -18.230 flat angles P-C4'-P energy: -10.815 tors. eta vs tors. theta energy: -17.466 Dist. restrs. and SS energy: 0.222 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 391 Temperature: 1.150000 Total energy: -212.120185 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -212.120185 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -212.148971 (E_RNA) where: Base-Base interactions energy: -142.993 where: short stacking energy: -61.699 Base-Backbone interact. energy: -0.139 local terms energy: -69.017475 where: bonds (distance) C4'-P energy: -9.762 bonds (distance) P-C4' energy: -15.864 flat angles C4'-P-C4' energy: -15.801 flat angles P-C4'-P energy: -9.271 tors. eta vs tors. theta energy: -18.320 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: 3 ===================================== Write number: 391 Temperature: 1.200000 Total energy: -167.222959 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -167.222959 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -167.378129 (E_RNA) where: Base-Base interactions energy: -104.296 where: short stacking energy: -50.987 Base-Backbone interact. energy: -0.407 local terms energy: -62.675095 where: bonds (distance) C4'-P energy: -14.568 bonds (distance) P-C4' energy: -8.987 flat angles C4'-P-C4' energy: -13.640 flat angles P-C4'-P energy: -13.195 tors. eta vs tors. theta energy: -12.285 Dist. restrs. and SS energy: 0.155 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 391 Temperature: 1.250000 Total energy: -156.871370 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -156.871370 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -156.907498 (E_RNA) where: Base-Base interactions energy: -100.347 where: short stacking energy: -41.414 Base-Backbone interact. energy: 0.407 local terms energy: -56.967569 where: bonds (distance) C4'-P energy: -16.167 bonds (distance) P-C4' energy: -15.308 flat angles C4'-P-C4' energy: -11.753 flat angles P-C4'-P energy: -7.474 tors. eta vs tors. theta energy: -6.265 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: 9, replica: 10 ===================================== Write number: 391 Temperature: 1.300000 Total energy: -151.777101 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -151.777101 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -151.793676 (E_RNA) where: Base-Base interactions energy: -90.285 where: short stacking energy: -38.507 Base-Backbone interact. energy: -1.080 local terms energy: -60.428837 where: bonds (distance) C4'-P energy: -13.028 bonds (distance) P-C4' energy: -17.004 flat angles C4'-P-C4' energy: -13.793 flat angles P-C4'-P energy: -8.116 tors. eta vs tors. theta energy: -8.487 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: 10, replica: 7 ===================================== Write number: 391 Temperature: 1.350000 Total energy: -176.345923 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -176.345923 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -176.345923 (E_RNA) where: Base-Base interactions energy: -110.925 where: short stacking energy: -58.550 Base-Backbone interact. energy: -0.282 local terms energy: -65.138951 where: bonds (distance) C4'-P energy: -16.656 bonds (distance) P-C4' energy: -8.472 flat angles C4'-P-C4' energy: -13.946 flat angles P-C4'-P energy: -10.528 tors. eta vs tors. theta energy: -15.536 Dist. restrs. and SS energy: 0.000 (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: 392 Temperature: 0.900000 Total energy: -244.045992 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -244.045992 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -244.098616 (E_RNA) where: Base-Base interactions energy: -161.476 where: short stacking energy: -69.502 Base-Backbone interact. energy: -0.689 local terms energy: -81.933992 where: bonds (distance) C4'-P energy: -12.983 bonds (distance) P-C4' energy: -17.970 flat angles C4'-P-C4' energy: -16.203 flat angles P-C4'-P energy: -11.746 tors. eta vs tors. theta energy: -23.032 Dist. restrs. and SS energy: 0.053 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 392 Temperature: 0.950000 Total energy: -239.506127 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -239.506127 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -239.746126 (E_RNA) where: Base-Base interactions energy: -163.266 where: short stacking energy: -68.154 Base-Backbone interact. energy: -0.098 local terms energy: -76.382215 where: bonds (distance) C4'-P energy: -15.207 bonds (distance) P-C4' energy: -12.832 flat angles C4'-P-C4' energy: -15.374 flat angles P-C4'-P energy: -9.794 tors. eta vs tors. theta energy: -23.176 Dist. restrs. and SS energy: 0.240 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 392 Temperature: 1.000000 Total energy: -236.687982 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -236.687982 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -237.050365 (E_RNA) where: Base-Base interactions energy: -156.057 where: short stacking energy: -65.785 Base-Backbone interact. energy: -0.643 local terms energy: -80.349921 where: bonds (distance) C4'-P energy: -16.768 bonds (distance) P-C4' energy: -14.198 flat angles C4'-P-C4' energy: -15.053 flat angles P-C4'-P energy: -13.380 tors. eta vs tors. theta energy: -20.951 Dist. restrs. and SS energy: 0.362 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 392 Temperature: 1.050000 Total energy: -218.894354 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -218.894354 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -219.127119 (E_RNA) where: Base-Base interactions energy: -148.675 where: short stacking energy: -67.437 Base-Backbone interact. energy: -0.015 local terms energy: -70.437092 where: bonds (distance) C4'-P energy: -11.534 bonds (distance) P-C4' energy: -17.064 flat angles C4'-P-C4' energy: -14.605 flat angles P-C4'-P energy: -8.588 tors. eta vs tors. theta energy: -18.646 Dist. restrs. and SS energy: 0.233 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 392 Temperature: 1.100000 Total energy: -198.734554 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -198.734554 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -199.303288 (E_RNA) where: Base-Base interactions energy: -130.405 where: short stacking energy: -63.028 Base-Backbone interact. energy: -0.829 local terms energy: -68.069470 where: bonds (distance) C4'-P energy: -14.036 bonds (distance) P-C4' energy: -15.550 flat angles C4'-P-C4' energy: -11.654 flat angles P-C4'-P energy: -8.864 tors. eta vs tors. theta energy: -17.965 Dist. restrs. and SS energy: 0.569 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 392 Temperature: 1.150000 Total energy: -202.654323 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -202.654323 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -203.042886 (E_RNA) where: Base-Base interactions energy: -131.892 where: short stacking energy: -62.716 Base-Backbone interact. energy: -0.258 local terms energy: -70.892871 where: bonds (distance) C4'-P energy: -16.055 bonds (distance) P-C4' energy: -13.747 flat angles C4'-P-C4' energy: -11.843 flat angles P-C4'-P energy: -12.860 tors. eta vs tors. theta energy: -16.388 Dist. restrs. and SS energy: 0.389 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 392 Temperature: 1.200000 Total energy: -167.517692 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -167.517692 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -167.639215 (E_RNA) where: Base-Base interactions energy: -100.493 where: short stacking energy: -50.600 Base-Backbone interact. energy: -0.041 local terms energy: -67.105278 where: bonds (distance) C4'-P energy: -12.052 bonds (distance) P-C4' energy: -15.528 flat angles C4'-P-C4' energy: -13.466 flat angles P-C4'-P energy: -12.125 tors. eta vs tors. theta energy: -13.935 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: 392 Temperature: 1.250000 Total energy: -171.753961 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -171.753961 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -171.823905 (E_RNA) where: Base-Base interactions energy: -108.454 where: short stacking energy: -52.029 Base-Backbone interact. energy: -0.345 local terms energy: -63.025686 where: bonds (distance) C4'-P energy: -14.134 bonds (distance) P-C4' energy: -16.586 flat angles C4'-P-C4' energy: -10.393 flat angles P-C4'-P energy: -9.956 tors. eta vs tors. theta energy: -11.956 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: 7 ===================================== Write number: 392 Temperature: 1.300000 Total energy: -189.869035 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -189.869035 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -190.473760 (E_RNA) where: Base-Base interactions energy: -125.947 where: short stacking energy: -60.873 Base-Backbone interact. energy: -0.051 local terms energy: -64.475704 where: bonds (distance) C4'-P energy: -7.784 bonds (distance) P-C4' energy: -15.306 flat angles C4'-P-C4' energy: -13.743 flat angles P-C4'-P energy: -11.305 tors. eta vs tors. theta energy: -16.338 Dist. restrs. and SS energy: 0.605 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 392 Temperature: 1.350000 Total energy: -152.748217 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -152.748217 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -152.864428 (E_RNA) where: Base-Base interactions energy: -104.582 where: short stacking energy: -38.115 Base-Backbone interact. energy: -0.052 local terms energy: -48.230704 where: bonds (distance) C4'-P energy: -14.392 bonds (distance) P-C4' energy: -9.537 flat angles C4'-P-C4' energy: -13.827 flat angles P-C4'-P energy: -6.043 tors. eta vs tors. theta energy: -4.432 Dist. restrs. and SS energy: 0.116 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 393 Temperature: 0.900000 Total energy: -245.729141 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -245.729141 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -245.913026 (E_RNA) where: Base-Base interactions energy: -164.715 where: short stacking energy: -69.029 Base-Backbone interact. energy: -0.579 local terms energy: -80.619005 where: bonds (distance) C4'-P energy: -18.083 bonds (distance) P-C4' energy: -14.185 flat angles C4'-P-C4' energy: -18.596 flat angles P-C4'-P energy: -6.849 tors. eta vs tors. theta energy: -22.907 Dist. restrs. and SS energy: 0.184 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 393 Temperature: 0.950000 Total energy: -233.336172 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -233.336172 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -233.405108 (E_RNA) where: Base-Base interactions energy: -155.405 where: short stacking energy: -72.232 Base-Backbone interact. energy: -1.814 local terms energy: -76.186126 where: bonds (distance) C4'-P energy: -15.786 bonds (distance) P-C4' energy: -12.187 flat angles C4'-P-C4' energy: -14.383 flat angles P-C4'-P energy: -10.208 tors. eta vs tors. theta energy: -23.623 Dist. restrs. and SS energy: 0.069 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 393 Temperature: 1.000000 Total energy: -233.544935 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -233.544935 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -233.796336 (E_RNA) where: Base-Base interactions energy: -156.219 where: short stacking energy: -69.965 Base-Backbone interact. energy: -1.152 local terms energy: -76.425501 where: bonds (distance) C4'-P energy: -16.138 bonds (distance) P-C4' energy: -16.417 flat angles C4'-P-C4' energy: -16.733 flat angles P-C4'-P energy: -9.007 tors. eta vs tors. theta energy: -18.130 Dist. restrs. and SS energy: 0.251 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 393 Temperature: 1.050000 Total energy: -228.120799 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -228.120799 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -228.174199 (E_RNA) where: Base-Base interactions energy: -153.844 where: short stacking energy: -64.793 Base-Backbone interact. energy: -0.372 local terms energy: -73.957854 where: bonds (distance) C4'-P energy: -14.465 bonds (distance) P-C4' energy: -12.077 flat angles C4'-P-C4' energy: -12.569 flat angles P-C4'-P energy: -13.115 tors. eta vs tors. theta energy: -21.732 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: 5 ===================================== Write number: 393 Temperature: 1.100000 Total energy: -219.782229 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -219.782229 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -220.197681 (E_RNA) where: Base-Base interactions energy: -147.439 where: short stacking energy: -67.552 Base-Backbone interact. energy: 0.123 local terms energy: -72.881344 where: bonds (distance) C4'-P energy: -14.426 bonds (distance) P-C4' energy: -11.837 flat angles C4'-P-C4' energy: -16.738 flat angles P-C4'-P energy: -10.436 tors. eta vs tors. theta energy: -19.444 Dist. restrs. and SS energy: 0.415 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 393 Temperature: 1.150000 Total energy: -201.562915 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -201.562915 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -201.587749 (E_RNA) where: Base-Base interactions energy: -131.089 where: short stacking energy: -67.363 Base-Backbone interact. energy: -0.001 local terms energy: -70.498003 where: bonds (distance) C4'-P energy: -10.757 bonds (distance) P-C4' energy: -15.582 flat angles C4'-P-C4' energy: -16.415 flat angles P-C4'-P energy: -9.424 tors. eta vs tors. theta energy: -18.320 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: 9 ===================================== Write number: 393 Temperature: 1.200000 Total energy: -189.819847 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -189.819847 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -190.476859 (E_RNA) where: Base-Base interactions energy: -124.839 where: short stacking energy: -56.468 Base-Backbone interact. energy: -1.144 local terms energy: -64.494262 where: bonds (distance) C4'-P energy: -12.996 bonds (distance) P-C4' energy: -12.294 flat angles C4'-P-C4' energy: -17.483 flat angles P-C4'-P energy: -10.370 tors. eta vs tors. theta energy: -11.351 Dist. restrs. and SS energy: 0.657 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 393 Temperature: 1.250000 Total energy: -172.302246 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -172.302246 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -172.317270 (E_RNA) where: Base-Base interactions energy: -110.125 where: short stacking energy: -53.713 Base-Backbone interact. energy: -0.127 local terms energy: -62.064823 where: bonds (distance) C4'-P energy: -12.851 bonds (distance) P-C4' energy: -16.286 flat angles C4'-P-C4' energy: -11.901 flat angles P-C4'-P energy: -8.943 tors. eta vs tors. theta energy: -12.084 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: 3 ===================================== Write number: 393 Temperature: 1.300000 Total energy: -149.798708 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -149.798708 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -149.852490 (E_RNA) where: Base-Base interactions energy: -100.175 where: short stacking energy: -50.836 Base-Backbone interact. energy: 2.981 local terms energy: -52.658560 where: bonds (distance) C4'-P energy: -12.881 bonds (distance) P-C4' energy: -8.158 flat angles C4'-P-C4' energy: -14.980 flat angles P-C4'-P energy: -4.820 tors. eta vs tors. theta energy: -11.820 Dist. restrs. and SS energy: 0.054 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 393 Temperature: 1.350000 Total energy: -166.702791 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -166.702791 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -166.729934 (E_RNA) where: Base-Base interactions energy: -107.659 where: short stacking energy: -48.236 Base-Backbone interact. energy: -0.701 local terms energy: -58.369681 where: bonds (distance) C4'-P energy: -14.595 bonds (distance) P-C4' energy: -13.202 flat angles C4'-P-C4' energy: -13.785 flat angles P-C4'-P energy: -7.428 tors. eta vs tors. theta energy: -9.360 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: 1, replica: 8 ===================================== Write number: 394 Temperature: 0.900000 Total energy: -246.884397 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -246.884397 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -247.019735 (E_RNA) where: Base-Base interactions energy: -165.250 where: short stacking energy: -71.135 Base-Backbone interact. energy: -0.872 local terms energy: -80.897694 where: bonds (distance) C4'-P energy: -14.540 bonds (distance) P-C4' energy: -16.135 flat angles C4'-P-C4' energy: -16.059 flat angles P-C4'-P energy: -12.121 tors. eta vs tors. theta energy: -22.042 Dist. restrs. and SS energy: 0.135 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 394 Temperature: 0.950000 Total energy: -238.962703 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -238.962703 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -239.286774 (E_RNA) where: Base-Base interactions energy: -168.410 where: short stacking energy: -72.843 Base-Backbone interact. energy: -0.144 local terms energy: -70.732691 where: bonds (distance) C4'-P energy: -14.200 bonds (distance) P-C4' energy: -9.809 flat angles C4'-P-C4' energy: -16.026 flat angles P-C4'-P energy: -11.304 tors. eta vs tors. theta energy: -19.394 Dist. restrs. and SS energy: 0.324 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 394 Temperature: 1.000000 Total energy: -238.169789 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -238.169789 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -238.511615 (E_RNA) where: Base-Base interactions energy: -152.872 where: short stacking energy: -68.915 Base-Backbone interact. energy: -0.399 local terms energy: -85.240793 where: bonds (distance) C4'-P energy: -18.084 bonds (distance) P-C4' energy: -16.868 flat angles C4'-P-C4' energy: -14.429 flat angles P-C4'-P energy: -13.229 tors. eta vs tors. theta energy: -22.631 Dist. restrs. and SS energy: 0.342 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 394 Temperature: 1.050000 Total energy: -224.228556 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -224.228556 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -224.537221 (E_RNA) where: Base-Base interactions energy: -147.189 where: short stacking energy: -65.625 Base-Backbone interact. energy: -0.649 local terms energy: -76.699176 where: bonds (distance) C4'-P energy: -15.252 bonds (distance) P-C4' energy: -16.663 flat angles C4'-P-C4' energy: -15.734 flat angles P-C4'-P energy: -8.909 tors. eta vs tors. theta energy: -20.141 Dist. restrs. and SS energy: 0.309 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 394 Temperature: 1.100000 Total energy: -201.570841 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -201.570841 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -201.570841 (E_RNA) where: Base-Base interactions energy: -133.925 where: short stacking energy: -58.251 Base-Backbone interact. energy: -0.033 local terms energy: -67.612290 where: bonds (distance) C4'-P energy: -11.448 bonds (distance) P-C4' energy: -15.643 flat angles C4'-P-C4' energy: -14.104 flat angles P-C4'-P energy: -9.723 tors. eta vs tors. theta energy: -16.694 Dist. restrs. and SS energy: -0.000 (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: 394 Temperature: 1.150000 Total energy: -219.217758 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -219.217758 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -219.436195 (E_RNA) where: Base-Base interactions energy: -149.543 where: short stacking energy: -62.682 Base-Backbone interact. energy: -0.068 local terms energy: -69.824784 where: bonds (distance) C4'-P energy: -14.603 bonds (distance) P-C4' energy: -14.250 flat angles C4'-P-C4' energy: -17.299 flat angles P-C4'-P energy: -2.328 tors. eta vs tors. theta energy: -21.345 Dist. restrs. and SS energy: 0.218 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 394 Temperature: 1.200000 Total energy: -187.017011 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -187.017011 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -187.078911 (E_RNA) where: Base-Base interactions energy: -124.658 where: short stacking energy: -50.195 Base-Backbone interact. energy: 0.228 local terms energy: -62.649446 where: bonds (distance) C4'-P energy: -12.539 bonds (distance) P-C4' energy: -16.317 flat angles C4'-P-C4' energy: -11.759 flat angles P-C4'-P energy: -11.704 tors. eta vs tors. theta energy: -10.330 Dist. restrs. and SS energy: 0.062 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 394 Temperature: 1.250000 Total energy: -164.786260 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -164.786260 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -164.817751 (E_RNA) where: Base-Base interactions energy: -106.942 where: short stacking energy: -48.631 Base-Backbone interact. energy: -2.090 local terms energy: -55.786432 where: bonds (distance) C4'-P energy: -17.375 bonds (distance) P-C4' energy: -14.185 flat angles C4'-P-C4' energy: -11.303 flat angles P-C4'-P energy: -5.843 tors. eta vs tors. theta energy: -7.080 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: 10 ===================================== Write number: 394 Temperature: 1.300000 Total energy: -176.784801 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -176.784801 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -176.784801 (E_RNA) where: Base-Base interactions energy: -112.387 where: short stacking energy: -56.757 Base-Backbone interact. energy: -0.002 local terms energy: -64.396259 where: bonds (distance) C4'-P energy: -14.171 bonds (distance) P-C4' energy: -8.657 flat angles C4'-P-C4' energy: -14.060 flat angles P-C4'-P energy: -9.050 tors. eta vs tors. theta energy: -18.458 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 394 Temperature: 1.350000 Total energy: -153.173874 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -153.173874 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -153.212664 (E_RNA) where: Base-Base interactions energy: -93.356 where: short stacking energy: -40.325 Base-Backbone interact. energy: -0.169 local terms energy: -59.687708 where: bonds (distance) C4'-P energy: -13.180 bonds (distance) P-C4' energy: -16.579 flat angles C4'-P-C4' energy: -12.097 flat angles P-C4'-P energy: -10.501 tors. eta vs tors. theta energy: -7.330 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: 1, replica: 8 ===================================== Write number: 395 Temperature: 0.900000 Total energy: -246.121912 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -246.121912 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -246.177995 (E_RNA) where: Base-Base interactions energy: -169.965 where: short stacking energy: -72.024 Base-Backbone interact. energy: -0.672 local terms energy: -75.540615 where: bonds (distance) C4'-P energy: -14.726 bonds (distance) P-C4' energy: -11.491 flat angles C4'-P-C4' energy: -18.102 flat angles P-C4'-P energy: -8.612 tors. eta vs tors. theta energy: -22.609 Dist. restrs. and SS energy: 0.056 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 395 Temperature: 0.950000 Total energy: -237.839561 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -237.839561 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -238.160663 (E_RNA) where: Base-Base interactions energy: -163.073 where: short stacking energy: -69.821 Base-Backbone interact. energy: -0.008 local terms energy: -75.079639 where: bonds (distance) C4'-P energy: -15.510 bonds (distance) P-C4' energy: -16.598 flat angles C4'-P-C4' energy: -17.652 flat angles P-C4'-P energy: -5.348 tors. eta vs tors. theta energy: -19.973 Dist. restrs. and SS energy: 0.321 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 395 Temperature: 1.000000 Total energy: -237.896615 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -237.896615 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -237.955842 (E_RNA) where: Base-Base interactions energy: -154.948 where: short stacking energy: -70.244 Base-Backbone interact. energy: 0.070 local terms energy: -83.077950 where: bonds (distance) C4'-P energy: -14.253 bonds (distance) P-C4' energy: -17.086 flat angles C4'-P-C4' energy: -16.408 flat angles P-C4'-P energy: -14.299 tors. eta vs tors. theta energy: -21.032 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: 4, replica: 2 ===================================== Write number: 395 Temperature: 1.050000 Total energy: -226.251886 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -226.251886 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -226.358948 (E_RNA) where: Base-Base interactions energy: -145.504 where: short stacking energy: -73.865 Base-Backbone interact. energy: -0.037 local terms energy: -80.817850 where: bonds (distance) C4'-P energy: -15.953 bonds (distance) P-C4' energy: -14.446 flat angles C4'-P-C4' energy: -17.928 flat angles P-C4'-P energy: -9.599 tors. eta vs tors. theta energy: -22.892 Dist. restrs. and SS energy: 0.107 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 395 Temperature: 1.100000 Total energy: -216.083845 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -216.083845 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -216.224335 (E_RNA) where: Base-Base interactions energy: -139.659 where: short stacking energy: -60.656 Base-Backbone interact. energy: -0.985 local terms energy: -75.580968 where: bonds (distance) C4'-P energy: -14.227 bonds (distance) P-C4' energy: -14.383 flat angles C4'-P-C4' energy: -16.377 flat angles P-C4'-P energy: -11.817 tors. eta vs tors. theta energy: -18.778 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: 7 ===================================== Write number: 395 Temperature: 1.150000 Total energy: -200.437449 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -200.437449 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -200.510014 (E_RNA) where: Base-Base interactions energy: -133.808 where: short stacking energy: -66.881 Base-Backbone interact. energy: -0.005 local terms energy: -66.696755 where: bonds (distance) C4'-P energy: -13.712 bonds (distance) P-C4' energy: -12.589 flat angles C4'-P-C4' energy: -15.623 flat angles P-C4'-P energy: -7.495 tors. eta vs tors. theta energy: -17.277 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: 395 Temperature: 1.200000 Total energy: -176.163171 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -176.163171 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -176.219760 (E_RNA) where: Base-Base interactions energy: -113.028 where: short stacking energy: -53.657 Base-Backbone interact. energy: -0.903 local terms energy: -62.288341 where: bonds (distance) C4'-P energy: -9.179 bonds (distance) P-C4' energy: -14.834 flat angles C4'-P-C4' energy: -14.468 flat angles P-C4'-P energy: -11.514 tors. eta vs tors. theta energy: -12.294 Dist. restrs. and SS energy: 0.057 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 395 Temperature: 1.250000 Total energy: -183.772931 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -183.772931 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -183.787084 (E_RNA) where: Base-Base interactions energy: -127.720 where: short stacking energy: -52.790 Base-Backbone interact. energy: 0.862 local terms energy: -56.928708 where: bonds (distance) C4'-P energy: -8.624 bonds (distance) P-C4' energy: -14.262 flat angles C4'-P-C4' energy: -14.331 flat angles P-C4'-P energy: -6.186 tors. eta vs tors. theta energy: -13.526 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: 9, replica: 9 ===================================== Write number: 395 Temperature: 1.300000 Total energy: -170.104014 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -170.104014 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -170.192344 (E_RNA) where: Base-Base interactions energy: -108.912 where: short stacking energy: -45.835 Base-Backbone interact. energy: -0.139 local terms energy: -61.141345 where: bonds (distance) C4'-P energy: -14.274 bonds (distance) P-C4' energy: -16.142 flat angles C4'-P-C4' energy: -14.236 flat angles P-C4'-P energy: -6.389 tors. eta vs tors. theta energy: -10.100 Dist. restrs. and SS energy: 0.088 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 395 Temperature: 1.350000 Total energy: -146.357726 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -146.357726 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -146.508969 (E_RNA) where: Base-Base interactions energy: -92.987 where: short stacking energy: -46.665 Base-Backbone interact. energy: -0.327 local terms energy: -53.195350 where: bonds (distance) C4'-P energy: -14.854 bonds (distance) P-C4' energy: -17.477 flat angles C4'-P-C4' energy: -11.006 flat angles P-C4'-P energy: -6.003 tors. eta vs tors. theta energy: -3.854 Dist. restrs. and SS energy: 0.151 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 396 Temperature: 0.900000 Total energy: -248.085378 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -248.085378 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -248.219836 (E_RNA) where: Base-Base interactions energy: -167.253 where: short stacking energy: -70.735 Base-Backbone interact. energy: -0.102 local terms energy: -80.864728 where: bonds (distance) C4'-P energy: -14.328 bonds (distance) P-C4' energy: -15.709 flat angles C4'-P-C4' energy: -16.989 flat angles P-C4'-P energy: -10.563 tors. eta vs tors. theta energy: -23.275 Dist. restrs. and SS energy: 0.134 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 396 Temperature: 0.950000 Total energy: -236.713624 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -236.713624 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -237.106042 (E_RNA) where: Base-Base interactions energy: -161.697 where: short stacking energy: -71.405 Base-Backbone interact. energy: -0.090 local terms energy: -75.318923 where: bonds (distance) C4'-P energy: -10.521 bonds (distance) P-C4' energy: -13.838 flat angles C4'-P-C4' energy: -16.822 flat angles P-C4'-P energy: -13.882 tors. eta vs tors. theta energy: -20.256 Dist. restrs. and SS energy: 0.392 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 396 Temperature: 1.000000 Total energy: -237.657004 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -237.657004 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -238.220388 (E_RNA) where: Base-Base interactions energy: -158.559 where: short stacking energy: -74.200 Base-Backbone interact. energy: -0.196 local terms energy: -79.465183 where: bonds (distance) C4'-P energy: -16.833 bonds (distance) P-C4' energy: -14.648 flat angles C4'-P-C4' energy: -12.273 flat angles P-C4'-P energy: -11.616 tors. eta vs tors. theta energy: -24.094 Dist. restrs. and SS energy: 0.563 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 396 Temperature: 1.050000 Total energy: -217.805897 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -217.805897 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -218.039828 (E_RNA) where: Base-Base interactions energy: -137.789 where: short stacking energy: -67.375 Base-Backbone interact. energy: -0.672 local terms energy: -79.578964 where: bonds (distance) C4'-P energy: -16.622 bonds (distance) P-C4' energy: -15.075 flat angles C4'-P-C4' energy: -16.660 flat angles P-C4'-P energy: -12.878 tors. eta vs tors. theta energy: -18.344 Dist. restrs. and SS energy: 0.234 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 396 Temperature: 1.100000 Total energy: -202.764273 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -202.764273 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -202.804635 (E_RNA) where: Base-Base interactions energy: -131.657 where: short stacking energy: -64.135 Base-Backbone interact. energy: -0.079 local terms energy: -71.068500 where: bonds (distance) C4'-P energy: -17.556 bonds (distance) P-C4' energy: -12.008 flat angles C4'-P-C4' energy: -15.708 flat angles P-C4'-P energy: -7.147 tors. eta vs tors. theta energy: -18.649 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: 6, replica: 4 ===================================== Write number: 396 Temperature: 1.150000 Total energy: -178.770888 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -178.770888 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -178.770888 (E_RNA) where: Base-Base interactions energy: -111.008 where: short stacking energy: -45.892 Base-Backbone interact. energy: -0.353 local terms energy: -67.410138 where: bonds (distance) C4'-P energy: -8.698 bonds (distance) P-C4' energy: -15.686 flat angles C4'-P-C4' energy: -18.565 flat angles P-C4'-P energy: -13.125 tors. eta vs tors. theta energy: -11.336 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 396 Temperature: 1.200000 Total energy: -195.940719 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -195.940719 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -195.950699 (E_RNA) where: Base-Base interactions energy: -125.378 where: short stacking energy: -58.419 Base-Backbone interact. energy: -1.170 local terms energy: -69.403197 where: bonds (distance) C4'-P energy: -15.715 bonds (distance) P-C4' energy: -15.638 flat angles C4'-P-C4' energy: -13.283 flat angles P-C4'-P energy: -8.809 tors. eta vs tors. theta energy: -15.958 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: 8, replica: 5 ===================================== Write number: 396 Temperature: 1.250000 Total energy: -166.698236 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -166.698236 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -166.782984 (E_RNA) where: Base-Base interactions energy: -101.234 where: short stacking energy: -49.822 Base-Backbone interact. energy: -0.263 local terms energy: -65.285967 where: bonds (distance) C4'-P energy: -11.107 bonds (distance) P-C4' energy: -14.106 flat angles C4'-P-C4' energy: -16.511 flat angles P-C4'-P energy: -11.165 tors. eta vs tors. theta energy: -12.396 Dist. restrs. and SS energy: 0.085 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 396 Temperature: 1.300000 Total energy: -172.205455 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -172.205455 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -172.243416 (E_RNA) where: Base-Base interactions energy: -107.738 where: short stacking energy: -49.321 Base-Backbone interact. energy: 0.048 local terms energy: -64.553152 where: bonds (distance) C4'-P energy: -15.427 bonds (distance) P-C4' energy: -13.364 flat angles C4'-P-C4' energy: -16.449 flat angles P-C4'-P energy: -11.418 tors. eta vs tors. theta energy: -7.896 Dist. restrs. and SS energy: 0.038 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 396 Temperature: 1.350000 Total energy: -168.517070 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -168.517070 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -168.783058 (E_RNA) where: Base-Base interactions energy: -101.785 where: short stacking energy: -49.930 Base-Backbone interact. energy: -0.468 local terms energy: -66.530366 where: bonds (distance) C4'-P energy: -16.887 bonds (distance) P-C4' energy: -12.186 flat angles C4'-P-C4' energy: -14.915 flat angles P-C4'-P energy: -7.851 tors. eta vs tors. theta energy: -14.691 Dist. restrs. and SS energy: 0.266 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 397 Temperature: 0.900000 Total energy: -243.791611 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -243.791611 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -243.868822 (E_RNA) where: Base-Base interactions energy: -167.303 where: short stacking energy: -60.085 Base-Backbone interact. energy: -0.161 local terms energy: -76.404623 where: bonds (distance) C4'-P energy: -13.832 bonds (distance) P-C4' energy: -16.227 flat angles C4'-P-C4' energy: -13.908 flat angles P-C4'-P energy: -13.113 tors. eta vs tors. theta energy: -19.324 Dist. restrs. and SS energy: 0.077 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 397 Temperature: 0.950000 Total energy: -245.567652 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -245.567652 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -245.823052 (E_RNA) where: Base-Base interactions energy: -165.936 where: short stacking energy: -69.506 Base-Backbone interact. energy: -0.003 local terms energy: -79.884434 where: bonds (distance) C4'-P energy: -12.256 bonds (distance) P-C4' energy: -15.843 flat angles C4'-P-C4' energy: -18.163 flat angles P-C4'-P energy: -10.592 tors. eta vs tors. theta energy: -23.031 Dist. restrs. and SS energy: 0.255 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 397 Temperature: 1.000000 Total energy: -239.343346 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -239.343346 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -239.543946 (E_RNA) where: Base-Base interactions energy: -159.697 where: short stacking energy: -74.926 Base-Backbone interact. energy: -0.282 local terms energy: -79.565263 where: bonds (distance) C4'-P energy: -16.208 bonds (distance) P-C4' energy: -12.302 flat angles C4'-P-C4' energy: -16.948 flat angles P-C4'-P energy: -11.944 tors. eta vs tors. theta energy: -22.163 Dist. restrs. and SS energy: 0.201 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 397 Temperature: 1.050000 Total energy: -201.826011 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -201.826011 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -201.826407 (E_RNA) where: Base-Base interactions energy: -133.762 where: short stacking energy: -61.921 Base-Backbone interact. energy: -0.649 local terms energy: -67.415954 where: bonds (distance) C4'-P energy: -14.178 bonds (distance) P-C4' energy: -17.893 flat angles C4'-P-C4' energy: -17.313 flat angles P-C4'-P energy: -7.333 tors. eta vs tors. theta energy: -10.699 Dist. restrs. and SS energy: 0.000 (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: 397 Temperature: 1.100000 Total energy: -206.699637 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -206.699637 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -206.762783 (E_RNA) where: Base-Base interactions energy: -137.733 where: short stacking energy: -53.198 Base-Backbone interact. energy: -0.079 local terms energy: -68.951360 where: bonds (distance) C4'-P energy: -13.025 bonds (distance) P-C4' energy: -17.058 flat angles C4'-P-C4' energy: -13.875 flat angles P-C4'-P energy: -7.762 tors. eta vs tors. theta energy: -17.232 Dist. restrs. and SS energy: 0.063 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 397 Temperature: 1.150000 Total energy: -187.658628 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -187.658628 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -187.679453 (E_RNA) where: Base-Base interactions energy: -131.184 where: short stacking energy: -63.231 Base-Backbone interact. energy: -0.116 local terms energy: -56.379708 where: bonds (distance) C4'-P energy: -12.485 bonds (distance) P-C4' energy: -12.406 flat angles C4'-P-C4' energy: -14.260 flat angles P-C4'-P energy: -5.358 tors. eta vs tors. theta energy: -11.871 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: 4 ===================================== Write number: 397 Temperature: 1.200000 Total energy: -180.511073 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -180.511073 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -180.703393 (E_RNA) where: Base-Base interactions energy: -124.562 where: short stacking energy: -59.177 Base-Backbone interact. energy: -0.244 local terms energy: -55.897163 where: bonds (distance) C4'-P energy: -13.505 bonds (distance) P-C4' energy: -12.119 flat angles C4'-P-C4' energy: -12.833 flat angles P-C4'-P energy: -5.870 tors. eta vs tors. theta energy: -11.570 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: 9 ===================================== Write number: 397 Temperature: 1.250000 Total energy: -192.240123 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -192.240123 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -192.536872 (E_RNA) where: Base-Base interactions energy: -129.779 where: short stacking energy: -53.198 Base-Backbone interact. energy: -1.032 local terms energy: -61.725939 where: bonds (distance) C4'-P energy: -16.311 bonds (distance) P-C4' energy: -15.878 flat angles C4'-P-C4' energy: -10.820 flat angles P-C4'-P energy: -5.226 tors. eta vs tors. theta energy: -13.490 Dist. restrs. and SS energy: 0.297 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 397 Temperature: 1.300000 Total energy: -179.305560 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -179.305560 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -179.563922 (E_RNA) where: Base-Base interactions energy: -111.751 where: short stacking energy: -46.662 Base-Backbone interact. energy: -0.096 local terms energy: -67.716787 where: bonds (distance) C4'-P energy: -10.492 bonds (distance) P-C4' energy: -18.266 flat angles C4'-P-C4' energy: -18.152 flat angles P-C4'-P energy: -10.497 tors. eta vs tors. theta energy: -10.310 Dist. restrs. and SS energy: 0.258 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 397 Temperature: 1.350000 Total energy: -148.611975 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -148.611975 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -148.712487 (E_RNA) where: Base-Base interactions energy: -87.599 where: short stacking energy: -46.254 Base-Backbone interact. energy: -0.183 local terms energy: -60.930877 where: bonds (distance) C4'-P energy: -14.485 bonds (distance) P-C4' energy: -17.598 flat angles C4'-P-C4' energy: -8.718 flat angles P-C4'-P energy: -4.789 tors. eta vs tors. theta energy: -15.341 Dist. restrs. and SS energy: 0.101 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 398 Temperature: 0.900000 Total energy: -245.720794 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -245.720794 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -245.956081 (E_RNA) where: Base-Base interactions energy: -165.455 where: short stacking energy: -75.333 Base-Backbone interact. energy: -0.782 local terms energy: -79.718964 where: bonds (distance) C4'-P energy: -14.487 bonds (distance) P-C4' energy: -15.715 flat angles C4'-P-C4' energy: -18.356 flat angles P-C4'-P energy: -10.050 tors. eta vs tors. theta energy: -21.111 Dist. restrs. and SS energy: 0.235 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 398 Temperature: 0.950000 Total energy: -237.065742 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -237.065742 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -237.469992 (E_RNA) where: Base-Base interactions energy: -156.280 where: short stacking energy: -74.336 Base-Backbone interact. energy: -0.046 local terms energy: -81.144081 where: bonds (distance) C4'-P energy: -15.346 bonds (distance) P-C4' energy: -16.957 flat angles C4'-P-C4' energy: -18.424 flat angles P-C4'-P energy: -9.298 tors. eta vs tors. theta energy: -21.119 Dist. restrs. and SS energy: 0.404 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 398 Temperature: 1.000000 Total energy: -241.954336 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -241.954336 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -242.176774 (E_RNA) where: Base-Base interactions energy: -161.926 where: short stacking energy: -68.571 Base-Backbone interact. energy: -0.217 local terms energy: -80.033195 where: bonds (distance) C4'-P energy: -8.735 bonds (distance) P-C4' energy: -17.248 flat angles C4'-P-C4' energy: -16.280 flat angles P-C4'-P energy: -13.409 tors. eta vs tors. theta energy: -24.361 Dist. restrs. and SS energy: 0.222 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 398 Temperature: 1.050000 Total energy: -210.468755 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -210.468755 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -210.468755 (E_RNA) where: Base-Base interactions energy: -133.378 where: short stacking energy: -66.190 Base-Backbone interact. energy: -0.043 local terms energy: -77.047819 where: bonds (distance) C4'-P energy: -17.132 bonds (distance) P-C4' energy: -17.282 flat angles C4'-P-C4' energy: -11.246 flat angles P-C4'-P energy: -14.724 tors. eta vs tors. theta energy: -16.664 Dist. restrs. and SS energy: 0.000 (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: 398 Temperature: 1.100000 Total energy: -202.739011 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -202.739011 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -202.739011 (E_RNA) where: Base-Base interactions energy: -123.923 where: short stacking energy: -56.234 Base-Backbone interact. energy: -0.193 local terms energy: -78.623015 where: bonds (distance) C4'-P energy: -17.740 bonds (distance) P-C4' energy: -18.865 flat angles C4'-P-C4' energy: -17.882 flat angles P-C4'-P energy: -11.001 tors. eta vs tors. theta energy: -13.135 Dist. restrs. and SS energy: 0.000 (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: 398 Temperature: 1.150000 Total energy: -212.963032 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -212.963032 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -212.990934 (E_RNA) where: Base-Base interactions energy: -141.845 where: short stacking energy: -63.654 Base-Backbone interact. energy: 0.710 local terms energy: -71.856107 where: bonds (distance) C4'-P energy: -12.118 bonds (distance) P-C4' energy: -10.364 flat angles C4'-P-C4' energy: -17.429 flat angles P-C4'-P energy: -11.989 tors. eta vs tors. theta energy: -19.956 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: 9 ===================================== Write number: 398 Temperature: 1.200000 Total energy: -215.847282 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -215.847282 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -216.069539 (E_RNA) where: Base-Base interactions energy: -142.254 where: short stacking energy: -60.769 Base-Backbone interact. energy: -0.003 local terms energy: -73.812525 where: bonds (distance) C4'-P energy: -15.235 bonds (distance) P-C4' energy: -16.055 flat angles C4'-P-C4' energy: -11.326 flat angles P-C4'-P energy: -10.692 tors. eta vs tors. theta energy: -20.505 Dist. restrs. and SS energy: 0.222 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 398 Temperature: 1.250000 Total energy: -179.132934 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -179.132934 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -179.132934 (E_RNA) where: Base-Base interactions energy: -122.818 where: short stacking energy: -61.363 Base-Backbone interact. energy: -0.069 local terms energy: -56.246652 where: bonds (distance) C4'-P energy: -14.184 bonds (distance) P-C4' energy: -10.013 flat angles C4'-P-C4' energy: -12.794 flat angles P-C4'-P energy: -6.131 tors. eta vs tors. theta energy: -13.125 Dist. restrs. and SS energy: -0.000 (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: 398 Temperature: 1.300000 Total energy: -159.167769 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -159.167769 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -159.252180 (E_RNA) where: Base-Base interactions energy: -91.068 where: short stacking energy: -37.947 Base-Backbone interact. energy: -0.447 local terms energy: -67.736564 where: bonds (distance) C4'-P energy: -15.757 bonds (distance) P-C4' energy: -18.082 flat angles C4'-P-C4' energy: -17.000 flat angles P-C4'-P energy: -7.884 tors. eta vs tors. theta energy: -9.014 Dist. restrs. and SS energy: 0.084 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 398 Temperature: 1.350000 Total energy: -168.299191 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -168.299191 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -168.364593 (E_RNA) where: Base-Base interactions energy: -113.936 where: short stacking energy: -53.526 Base-Backbone interact. energy: -0.177 local terms energy: -54.251378 where: bonds (distance) C4'-P energy: -10.156 bonds (distance) P-C4' energy: -14.762 flat angles C4'-P-C4' energy: -9.090 flat angles P-C4'-P energy: -7.489 tors. eta vs tors. theta energy: -12.754 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: 399 Temperature: 0.900000 Total energy: -244.852205 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -244.852205 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -245.200457 (E_RNA) where: Base-Base interactions energy: -160.721 where: short stacking energy: -70.142 Base-Backbone interact. energy: -0.244 local terms energy: -84.235162 where: bonds (distance) C4'-P energy: -16.556 bonds (distance) P-C4' energy: -18.165 flat angles C4'-P-C4' energy: -17.598 flat angles P-C4'-P energy: -11.399 tors. eta vs tors. theta energy: -20.516 Dist. restrs. and SS energy: 0.348 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 399 Temperature: 0.950000 Total energy: -238.628100 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -238.628100 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -238.707458 (E_RNA) where: Base-Base interactions energy: -163.252 where: short stacking energy: -67.269 Base-Backbone interact. energy: -0.011 local terms energy: -75.444535 where: bonds (distance) C4'-P energy: -12.577 bonds (distance) P-C4' energy: -16.243 flat angles C4'-P-C4' energy: -16.246 flat angles P-C4'-P energy: -11.308 tors. eta vs tors. theta energy: -19.070 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: 3, replica: 1 ===================================== Write number: 399 Temperature: 1.000000 Total energy: -226.036397 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -226.036397 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -226.425124 (E_RNA) where: Base-Base interactions energy: -147.491 where: short stacking energy: -59.150 Base-Backbone interact. energy: -0.448 local terms energy: -78.486257 where: bonds (distance) C4'-P energy: -15.874 bonds (distance) P-C4' energy: -16.069 flat angles C4'-P-C4' energy: -18.400 flat angles P-C4'-P energy: -10.439 tors. eta vs tors. theta energy: -17.704 Dist. restrs. and SS energy: 0.389 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 399 Temperature: 1.050000 Total energy: -231.199425 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -231.199425 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -231.361516 (E_RNA) where: Base-Base interactions energy: -158.466 where: short stacking energy: -66.698 Base-Backbone interact. energy: -0.001 local terms energy: -72.894601 where: bonds (distance) C4'-P energy: -16.061 bonds (distance) P-C4' energy: -10.085 flat angles C4'-P-C4' energy: -14.503 flat angles P-C4'-P energy: -11.632 tors. eta vs tors. theta energy: -20.614 Dist. restrs. and SS energy: 0.162 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 399 Temperature: 1.100000 Total energy: -201.344758 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -201.344758 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -201.423997 (E_RNA) where: Base-Base interactions energy: -131.127 where: short stacking energy: -59.243 Base-Backbone interact. energy: -0.300 local terms energy: -69.996249 where: bonds (distance) C4'-P energy: -13.359 bonds (distance) P-C4' energy: -16.371 flat angles C4'-P-C4' energy: -14.629 flat angles P-C4'-P energy: -10.945 tors. eta vs tors. theta energy: -14.692 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: 6, replica: 9 ===================================== Write number: 399 Temperature: 1.150000 Total energy: -187.443738 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -187.443738 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -187.456481 (E_RNA) where: Base-Base interactions energy: -123.386 where: short stacking energy: -59.856 Base-Backbone interact. energy: -0.071 local terms energy: -63.999335 where: bonds (distance) C4'-P energy: -12.349 bonds (distance) P-C4' energy: -15.200 flat angles C4'-P-C4' energy: -14.564 flat angles P-C4'-P energy: -5.602 tors. eta vs tors. theta energy: -16.285 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: 2 ===================================== Write number: 399 Temperature: 1.200000 Total energy: -200.720058 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -200.720058 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -201.146424 (E_RNA) where: Base-Base interactions energy: -133.554 where: short stacking energy: -54.582 Base-Backbone interact. energy: -0.476 local terms energy: -67.116923 where: bonds (distance) C4'-P energy: -13.609 bonds (distance) P-C4' energy: -16.637 flat angles C4'-P-C4' energy: -12.764 flat angles P-C4'-P energy: -6.492 tors. eta vs tors. theta energy: -17.615 Dist. restrs. and SS energy: 0.426 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 399 Temperature: 1.250000 Total energy: -179.601494 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -179.601494 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -179.669905 (E_RNA) where: Base-Base interactions energy: -117.942 where: short stacking energy: -61.829 Base-Backbone interact. energy: -0.197 local terms energy: -61.529987 where: bonds (distance) C4'-P energy: -11.861 bonds (distance) P-C4' energy: -14.923 flat angles C4'-P-C4' energy: -16.058 flat angles P-C4'-P energy: -3.805 tors. eta vs tors. theta energy: -14.883 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: 5 ===================================== Write number: 399 Temperature: 1.300000 Total energy: -178.497471 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -178.497471 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -179.201582 (E_RNA) where: Base-Base interactions energy: -118.118 where: short stacking energy: -55.930 Base-Backbone interact. energy: -0.649 local terms energy: -60.434700 where: bonds (distance) C4'-P energy: -16.283 bonds (distance) P-C4' energy: -11.903 flat angles C4'-P-C4' energy: -12.639 flat angles P-C4'-P energy: -6.773 tors. eta vs tors. theta energy: -12.836 Dist. restrs. and SS energy: 0.704 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 399 Temperature: 1.350000 Total energy: -155.577994 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -155.577994 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -155.622980 (E_RNA) where: Base-Base interactions energy: -102.573 where: short stacking energy: -34.498 Base-Backbone interact. energy: -0.761 local terms energy: -52.289075 where: bonds (distance) C4'-P energy: -11.219 bonds (distance) P-C4' energy: -15.441 flat angles C4'-P-C4' energy: -11.368 flat angles P-C4'-P energy: -9.469 tors. eta vs tors. theta energy: -4.792 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: 1, replica: 8 ===================================== Write number: 400 Temperature: 0.900000 Total energy: -251.303355 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -251.303355 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -251.453389 (E_RNA) where: Base-Base interactions energy: -170.736 where: short stacking energy: -64.817 Base-Backbone interact. energy: -0.730 local terms energy: -79.987071 where: bonds (distance) C4'-P energy: -17.152 bonds (distance) P-C4' energy: -15.064 flat angles C4'-P-C4' energy: -15.859 flat angles P-C4'-P energy: -10.346 tors. eta vs tors. theta energy: -21.567 Dist. restrs. and SS energy: 0.150 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 400 Temperature: 0.950000 Total energy: -241.879787 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -241.879787 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -242.139115 (E_RNA) where: Base-Base interactions energy: -165.341 where: short stacking energy: -67.488 Base-Backbone interact. energy: -0.001 local terms energy: -76.797334 where: bonds (distance) C4'-P energy: -13.994 bonds (distance) P-C4' energy: -14.782 flat angles C4'-P-C4' energy: -12.915 flat angles P-C4'-P energy: -12.684 tors. eta vs tors. theta energy: -22.422 Dist. restrs. and SS energy: 0.259 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 400 Temperature: 1.000000 Total energy: -226.485932 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -226.485932 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -226.692469 (E_RNA) where: Base-Base interactions energy: -149.652 where: short stacking energy: -70.581 Base-Backbone interact. energy: -0.491 local terms energy: -76.550113 where: bonds (distance) C4'-P energy: -17.328 bonds (distance) P-C4' energy: -15.300 flat angles C4'-P-C4' energy: -14.821 flat angles P-C4'-P energy: -12.305 tors. eta vs tors. theta energy: -16.797 Dist. restrs. and SS energy: 0.207 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 400 Temperature: 1.050000 Total energy: -200.077031 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -200.077031 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -200.103502 (E_RNA) where: Base-Base interactions energy: -127.310 where: short stacking energy: -61.003 Base-Backbone interact. energy: -0.538 local terms energy: -72.255810 where: bonds (distance) C4'-P energy: -15.277 bonds (distance) P-C4' energy: -14.770 flat angles C4'-P-C4' energy: -18.289 flat angles P-C4'-P energy: -9.744 tors. eta vs tors. theta energy: -14.175 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: 5, replica: 9 ===================================== Write number: 400 Temperature: 1.100000 Total energy: -183.815768 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -183.815768 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -184.167933 (E_RNA) where: Base-Base interactions energy: -114.808 where: short stacking energy: -46.287 Base-Backbone interact. energy: -0.282 local terms energy: -69.078236 where: bonds (distance) C4'-P energy: -16.291 bonds (distance) P-C4' energy: -13.567 flat angles C4'-P-C4' energy: -16.946 flat angles P-C4'-P energy: -12.514 tors. eta vs tors. theta energy: -9.761 Dist. restrs. and SS energy: 0.352 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 400 Temperature: 1.150000 Total energy: -204.392180 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -204.392180 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -205.073712 (E_RNA) where: Base-Base interactions energy: -132.630 where: short stacking energy: -66.556 Base-Backbone interact. energy: -0.537 local terms energy: -71.906353 where: bonds (distance) C4'-P energy: -13.650 bonds (distance) P-C4' energy: -11.441 flat angles C4'-P-C4' energy: -16.423 flat angles P-C4'-P energy: -12.436 tors. eta vs tors. theta energy: -17.957 Dist. restrs. and SS energy: 0.682 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 400 Temperature: 1.200000 Total energy: -171.628872 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -171.628872 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -171.628872 (E_RNA) where: Base-Base interactions energy: -119.223 where: short stacking energy: -48.263 Base-Backbone interact. energy: 1.002 local terms energy: -53.408762 where: bonds (distance) C4'-P energy: -14.093 bonds (distance) P-C4' energy: -12.986 flat angles C4'-P-C4' energy: -10.558 flat angles P-C4'-P energy: -6.036 tors. eta vs tors. theta energy: -9.735 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: 8, replica: 2 ===================================== Write number: 400 Temperature: 1.250000 Total energy: -202.162563 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -202.162563 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -202.389013 (E_RNA) where: Base-Base interactions energy: -132.676 where: short stacking energy: -59.592 Base-Backbone interact. energy: -0.995 local terms energy: -68.717563 where: bonds (distance) C4'-P energy: -14.172 bonds (distance) P-C4' energy: -17.443 flat angles C4'-P-C4' energy: -14.448 flat angles P-C4'-P energy: -4.208 tors. eta vs tors. theta energy: -18.446 Dist. restrs. and SS energy: 0.226 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 400 Temperature: 1.300000 Total energy: -156.039340 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -156.039340 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -156.092401 (E_RNA) where: Base-Base interactions energy: -104.692 where: short stacking energy: -46.250 Base-Backbone interact. energy: 0.799 local terms energy: -52.199112 where: bonds (distance) C4'-P energy: -10.304 bonds (distance) P-C4' energy: -14.638 flat angles C4'-P-C4' energy: -7.373 flat angles P-C4'-P energy: -11.462 tors. eta vs tors. theta energy: -8.422 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: 5 ===================================== Write number: 400 Temperature: 1.350000 Total energy: -166.470143 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -166.470143 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -166.505329 (E_RNA) where: Base-Base interactions energy: -100.280 where: short stacking energy: -44.035 Base-Backbone interact. energy: 0.226 local terms energy: -66.450646 where: bonds (distance) C4'-P energy: -13.750 bonds (distance) P-C4' energy: -10.761 flat angles C4'-P-C4' energy: -15.451 flat angles P-C4'-P energy: -13.241 tors. eta vs tors. theta energy: -13.247 Dist. restrs. and SS energy: 0.035 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 401 Temperature: 0.900000 Total energy: -246.133285 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -246.133285 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -246.604163 (E_RNA) where: Base-Base interactions energy: -172.200 where: short stacking energy: -69.896 Base-Backbone interact. energy: -0.359 local terms energy: -74.044948 where: bonds (distance) C4'-P energy: -13.567 bonds (distance) P-C4' energy: -12.754 flat angles C4'-P-C4' energy: -17.573 flat angles P-C4'-P energy: -8.005 tors. eta vs tors. theta energy: -22.146 Dist. restrs. and SS energy: 0.471 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 401 Temperature: 0.950000 Total energy: -240.723690 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -240.723690 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -240.793057 (E_RNA) where: Base-Base interactions energy: -157.886 where: short stacking energy: -73.420 Base-Backbone interact. energy: -0.045 local terms energy: -82.861777 where: bonds (distance) C4'-P energy: -16.672 bonds (distance) P-C4' energy: -13.643 flat angles C4'-P-C4' energy: -16.077 flat angles P-C4'-P energy: -11.990 tors. eta vs tors. theta energy: -24.479 Dist. restrs. and SS energy: 0.069 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 401 Temperature: 1.000000 Total energy: -232.601556 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -232.601556 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -232.939306 (E_RNA) where: Base-Base interactions energy: -159.061 where: short stacking energy: -76.569 Base-Backbone interact. energy: 0.458 local terms energy: -74.336256 where: bonds (distance) C4'-P energy: -14.130 bonds (distance) P-C4' energy: -12.559 flat angles C4'-P-C4' energy: -14.392 flat angles P-C4'-P energy: -13.637 tors. eta vs tors. theta energy: -19.619 Dist. restrs. and SS energy: 0.338 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 401 Temperature: 1.050000 Total energy: -214.331059 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -214.331059 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -214.347028 (E_RNA) where: Base-Base interactions energy: -146.443 where: short stacking energy: -70.732 Base-Backbone interact. energy: 0.053 local terms energy: -67.956962 where: bonds (distance) C4'-P energy: -12.996 bonds (distance) P-C4' energy: -12.717 flat angles C4'-P-C4' energy: -16.897 flat angles P-C4'-P energy: -8.462 tors. eta vs tors. theta energy: -16.884 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: 401 Temperature: 1.100000 Total energy: -211.229488 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -211.229488 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -211.232725 (E_RNA) where: Base-Base interactions energy: -135.092 where: short stacking energy: -58.367 Base-Backbone interact. energy: -0.099 local terms energy: -76.041856 where: bonds (distance) C4'-P energy: -13.671 bonds (distance) P-C4' energy: -14.179 flat angles C4'-P-C4' energy: -16.308 flat angles P-C4'-P energy: -13.579 tors. eta vs tors. theta energy: -18.304 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: 7 ===================================== Write number: 401 Temperature: 1.150000 Total energy: -215.573749 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -215.573749 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -215.714751 (E_RNA) where: Base-Base interactions energy: -148.002 where: short stacking energy: -63.949 Base-Backbone interact. energy: -0.037 local terms energy: -67.676032 where: bonds (distance) C4'-P energy: -13.482 bonds (distance) P-C4' energy: -13.482 flat angles C4'-P-C4' energy: -13.689 flat angles P-C4'-P energy: -10.511 tors. eta vs tors. theta energy: -16.512 Dist. restrs. and SS energy: 0.141 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 401 Temperature: 1.200000 Total energy: -162.974845 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -162.974845 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -163.097027 (E_RNA) where: Base-Base interactions energy: -108.719 where: short stacking energy: -45.862 Base-Backbone interact. energy: -0.992 local terms energy: -53.385472 where: bonds (distance) C4'-P energy: -14.189 bonds (distance) P-C4' energy: -15.900 flat angles C4'-P-C4' energy: -9.726 flat angles P-C4'-P energy: -5.361 tors. eta vs tors. theta energy: -8.210 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: 401 Temperature: 1.250000 Total energy: -157.548100 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -157.548100 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -157.557195 (E_RNA) where: Base-Base interactions energy: -98.781 where: short stacking energy: -42.908 Base-Backbone interact. energy: -0.234 local terms energy: -58.541966 where: bonds (distance) C4'-P energy: -14.792 bonds (distance) P-C4' energy: -13.491 flat angles C4'-P-C4' energy: -16.194 flat angles P-C4'-P energy: -7.031 tors. eta vs tors. theta energy: -7.034 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: 2 ===================================== Write number: 401 Temperature: 1.300000 Total energy: -184.471903 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -184.471903 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -184.805844 (E_RNA) where: Base-Base interactions energy: -120.389 where: short stacking energy: -57.873 Base-Backbone interact. energy: 0.749 local terms energy: -65.166528 where: bonds (distance) C4'-P energy: -13.350 bonds (distance) P-C4' energy: -13.649 flat angles C4'-P-C4' energy: -14.024 flat angles P-C4'-P energy: -9.833 tors. eta vs tors. theta energy: -14.311 Dist. restrs. and SS energy: 0.334 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 401 Temperature: 1.350000 Total energy: -160.242656 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -160.242656 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -160.242656 (E_RNA) where: Base-Base interactions energy: -101.801 where: short stacking energy: -45.942 Base-Backbone interact. energy: -1.141 local terms energy: -57.300679 where: bonds (distance) C4'-P energy: -10.861 bonds (distance) P-C4' energy: -6.176 flat angles C4'-P-C4' energy: -17.860 flat angles P-C4'-P energy: -6.628 tors. eta vs tors. theta energy: -15.776 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 402 Temperature: 0.900000 Total energy: -227.822801 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -227.822801 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -227.871726 (E_RNA) where: Base-Base interactions energy: -148.795 where: short stacking energy: -66.239 Base-Backbone interact. energy: -0.705 local terms energy: -78.371943 where: bonds (distance) C4'-P energy: -16.096 bonds (distance) P-C4' energy: -18.186 flat angles C4'-P-C4' energy: -16.574 flat angles P-C4'-P energy: -11.580 tors. eta vs tors. theta energy: -15.936 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: 8 ===================================== Write number: 402 Temperature: 0.950000 Total energy: -220.604455 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -220.604455 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -220.676802 (E_RNA) where: Base-Base interactions energy: -142.861 where: short stacking energy: -68.632 Base-Backbone interact. energy: -0.213 local terms energy: -77.602251 where: bonds (distance) C4'-P energy: -15.733 bonds (distance) P-C4' energy: -13.850 flat angles C4'-P-C4' energy: -17.422 flat angles P-C4'-P energy: -12.867 tors. eta vs tors. theta energy: -17.730 Dist. restrs. and SS energy: 0.072 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 402 Temperature: 1.000000 Total energy: -219.305865 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -219.305865 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -219.356340 (E_RNA) where: Base-Base interactions energy: -145.432 where: short stacking energy: -68.312 Base-Backbone interact. energy: -0.048 local terms energy: -73.876236 where: bonds (distance) C4'-P energy: -11.775 bonds (distance) P-C4' energy: -16.457 flat angles C4'-P-C4' energy: -15.365 flat angles P-C4'-P energy: -12.609 tors. eta vs tors. theta energy: -17.670 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: 6 ===================================== Write number: 402 Temperature: 1.050000 Total energy: -229.327800 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -229.327800 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -229.536658 (E_RNA) where: Base-Base interactions energy: -149.835 where: short stacking energy: -68.315 Base-Backbone interact. energy: -0.004 local terms energy: -79.698045 where: bonds (distance) C4'-P energy: -17.251 bonds (distance) P-C4' energy: -14.098 flat angles C4'-P-C4' energy: -15.366 flat angles P-C4'-P energy: -11.981 tors. eta vs tors. theta energy: -21.002 Dist. restrs. and SS energy: 0.209 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 402 Temperature: 1.100000 Total energy: -216.492511 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -216.492511 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -216.598215 (E_RNA) where: Base-Base interactions energy: -144.991 where: short stacking energy: -65.825 Base-Backbone interact. energy: -0.985 local terms energy: -70.622422 where: bonds (distance) C4'-P energy: -15.377 bonds (distance) P-C4' energy: -13.697 flat angles C4'-P-C4' energy: -15.014 flat angles P-C4'-P energy: -8.122 tors. eta vs tors. theta energy: -18.413 Dist. restrs. and SS energy: 0.106 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 402 Temperature: 1.150000 Total energy: -202.948554 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -202.948554 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -203.028937 (E_RNA) where: Base-Base interactions energy: -137.394 where: short stacking energy: -47.968 Base-Backbone interact. energy: -0.178 local terms energy: -65.456736 where: bonds (distance) C4'-P energy: -14.288 bonds (distance) P-C4' energy: -11.620 flat angles C4'-P-C4' energy: -14.650 flat angles P-C4'-P energy: -10.215 tors. eta vs tors. theta energy: -14.685 Dist. restrs. and SS energy: 0.080 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 402 Temperature: 1.200000 Total energy: -172.388522 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -172.388522 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -172.765307 (E_RNA) where: Base-Base interactions energy: -104.248 where: short stacking energy: -50.484 Base-Backbone interact. energy: -0.573 local terms energy: -67.943703 where: bonds (distance) C4'-P energy: -16.151 bonds (distance) P-C4' energy: -15.205 flat angles C4'-P-C4' energy: -14.989 flat angles P-C4'-P energy: -9.812 tors. eta vs tors. theta energy: -11.786 Dist. restrs. and SS energy: 0.377 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 402 Temperature: 1.250000 Total energy: -158.764532 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -158.764532 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -158.832297 (E_RNA) where: Base-Base interactions energy: -95.592 where: short stacking energy: -40.221 Base-Backbone interact. energy: -1.371 local terms energy: -61.869724 where: bonds (distance) C4'-P energy: -15.597 bonds (distance) P-C4' energy: -12.062 flat angles C4'-P-C4' energy: -16.313 flat angles P-C4'-P energy: -3.667 tors. eta vs tors. theta energy: -14.230 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: 5 ===================================== Write number: 402 Temperature: 1.300000 Total energy: -152.674937 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -152.674937 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -152.729119 (E_RNA) where: Base-Base interactions energy: -94.329 where: short stacking energy: -38.529 Base-Backbone interact. energy: -0.235 local terms energy: -58.164925 where: bonds (distance) C4'-P energy: -10.693 bonds (distance) P-C4' energy: -16.414 flat angles C4'-P-C4' energy: -15.800 flat angles P-C4'-P energy: -7.739 tors. eta vs tors. theta energy: -7.520 Dist. restrs. and SS energy: 0.054 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 402 Temperature: 1.350000 Total energy: -156.975191 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -156.975191 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -157.000252 (E_RNA) where: Base-Base interactions energy: -98.217 where: short stacking energy: -35.900 Base-Backbone interact. energy: -0.178 local terms energy: -58.604284 where: bonds (distance) C4'-P energy: -10.541 bonds (distance) P-C4' energy: -17.355 flat angles C4'-P-C4' energy: -15.218 flat angles P-C4'-P energy: -7.822 tors. eta vs tors. theta energy: -7.668 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: 10 ===================================== Write number: 403 Temperature: 0.900000 Total energy: -243.274841 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -243.274841 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -243.874191 (E_RNA) where: Base-Base interactions energy: -161.059 where: short stacking energy: -77.851 Base-Backbone interact. energy: -0.011 local terms energy: -82.804864 where: bonds (distance) C4'-P energy: -14.436 bonds (distance) P-C4' energy: -14.267 flat angles C4'-P-C4' energy: -18.349 flat angles P-C4'-P energy: -12.300 tors. eta vs tors. theta energy: -23.452 Dist. restrs. and SS energy: 0.599 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 403 Temperature: 0.950000 Total energy: -234.988951 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -234.988951 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -235.435978 (E_RNA) where: Base-Base interactions energy: -156.356 where: short stacking energy: -63.725 Base-Backbone interact. energy: -0.866 local terms energy: -78.214075 where: bonds (distance) C4'-P energy: -13.111 bonds (distance) P-C4' energy: -16.437 flat angles C4'-P-C4' energy: -17.090 flat angles P-C4'-P energy: -9.976 tors. eta vs tors. theta energy: -21.599 Dist. restrs. and SS energy: 0.447 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 403 Temperature: 1.000000 Total energy: -213.700120 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -213.700120 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -213.721479 (E_RNA) where: Base-Base interactions energy: -136.664 where: short stacking energy: -69.765 Base-Backbone interact. energy: 0.643 local terms energy: -77.700671 where: bonds (distance) C4'-P energy: -16.189 bonds (distance) P-C4' energy: -12.377 flat angles C4'-P-C4' energy: -17.957 flat angles P-C4'-P energy: -14.659 tors. eta vs tors. theta energy: -16.519 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: 6 ===================================== Write number: 403 Temperature: 1.050000 Total energy: -213.434474 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -213.434474 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -213.842864 (E_RNA) where: Base-Base interactions energy: -135.973 where: short stacking energy: -58.580 Base-Backbone interact. energy: -0.337 local terms energy: -77.532914 where: bonds (distance) C4'-P energy: -15.028 bonds (distance) P-C4' energy: -18.845 flat angles C4'-P-C4' energy: -16.955 flat angles P-C4'-P energy: -10.261 tors. eta vs tors. theta energy: -16.443 Dist. restrs. and SS energy: 0.408 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 403 Temperature: 1.100000 Total energy: -204.956846 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -204.956846 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -204.964231 (E_RNA) where: Base-Base interactions energy: -136.537 where: short stacking energy: -62.699 Base-Backbone interact. energy: -0.054 local terms energy: -68.373542 where: bonds (distance) C4'-P energy: -9.699 bonds (distance) P-C4' energy: -15.691 flat angles C4'-P-C4' energy: -13.558 flat angles P-C4'-P energy: -12.124 tors. eta vs tors. theta energy: -17.301 Dist. restrs. and SS energy: 0.007 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 403 Temperature: 1.150000 Total energy: -188.389256 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -188.389256 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -188.415160 (E_RNA) where: Base-Base interactions energy: -115.783 where: short stacking energy: -51.531 Base-Backbone interact. energy: -0.115 local terms energy: -72.517229 where: bonds (distance) C4'-P energy: -15.980 bonds (distance) P-C4' energy: -15.625 flat angles C4'-P-C4' energy: -14.801 flat angles P-C4'-P energy: -11.529 tors. eta vs tors. theta energy: -14.582 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: 4 ===================================== Write number: 403 Temperature: 1.200000 Total energy: -173.543546 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -173.543546 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -173.671925 (E_RNA) where: Base-Base interactions energy: -113.651 where: short stacking energy: -45.247 Base-Backbone interact. energy: -0.554 local terms energy: -59.466970 where: bonds (distance) C4'-P energy: -15.645 bonds (distance) P-C4' energy: -11.476 flat angles C4'-P-C4' energy: -17.678 flat angles P-C4'-P energy: -4.871 tors. eta vs tors. theta energy: -9.797 Dist. restrs. and SS energy: 0.128 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 403 Temperature: 1.250000 Total energy: -165.197064 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -165.197064 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -165.592376 (E_RNA) where: Base-Base interactions energy: -105.228 where: short stacking energy: -47.147 Base-Backbone interact. energy: -0.300 local terms energy: -60.064487 where: bonds (distance) C4'-P energy: -11.811 bonds (distance) P-C4' energy: -14.678 flat angles C4'-P-C4' energy: -17.201 flat angles P-C4'-P energy: -8.287 tors. eta vs tors. theta energy: -8.087 Dist. restrs. and SS energy: 0.395 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 403 Temperature: 1.300000 Total energy: -151.455644 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -151.455644 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -151.573995 (E_RNA) where: Base-Base interactions energy: -93.949 where: short stacking energy: -47.636 Base-Backbone interact. energy: -0.073 local terms energy: -57.552603 where: bonds (distance) C4'-P energy: -14.669 bonds (distance) P-C4' energy: -13.977 flat angles C4'-P-C4' energy: -7.411 flat angles P-C4'-P energy: -10.340 tors. eta vs tors. theta energy: -11.156 Dist. restrs. and SS energy: 0.118 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 403 Temperature: 1.350000 Total energy: -161.301620 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -161.301620 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -161.477187 (E_RNA) where: Base-Base interactions energy: -95.640 where: short stacking energy: -44.597 Base-Backbone interact. energy: -0.156 local terms energy: -65.681582 where: bonds (distance) C4'-P energy: -13.243 bonds (distance) P-C4' energy: -18.076 flat angles C4'-P-C4' energy: -15.033 flat angles P-C4'-P energy: -7.254 tors. eta vs tors. theta energy: -12.076 Dist. restrs. and SS energy: 0.176 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 404 Temperature: 0.900000 Total energy: -249.603526 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -249.603526 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -249.937095 (E_RNA) where: Base-Base interactions energy: -169.676 where: short stacking energy: -68.599 Base-Backbone interact. energy: -1.466 local terms energy: -78.795488 where: bonds (distance) C4'-P energy: -16.859 bonds (distance) P-C4' energy: -15.737 flat angles C4'-P-C4' energy: -14.798 flat angles P-C4'-P energy: -11.724 tors. eta vs tors. theta energy: -19.678 Dist. restrs. and SS energy: 0.334 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 404 Temperature: 0.950000 Total energy: -246.305647 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -246.305647 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -246.728451 (E_RNA) where: Base-Base interactions energy: -161.079 where: short stacking energy: -74.289 Base-Backbone interact. energy: -0.038 local terms energy: -85.611793 where: bonds (distance) C4'-P energy: -12.848 bonds (distance) P-C4' energy: -16.420 flat angles C4'-P-C4' energy: -17.441 flat angles P-C4'-P energy: -15.350 tors. eta vs tors. theta energy: -23.553 Dist. restrs. and SS energy: 0.423 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 404 Temperature: 1.000000 Total energy: -236.920904 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -236.920904 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -237.393928 (E_RNA) where: Base-Base interactions energy: -157.932 where: short stacking energy: -66.626 Base-Backbone interact. energy: -0.116 local terms energy: -79.345999 where: bonds (distance) C4'-P energy: -15.243 bonds (distance) P-C4' energy: -18.091 flat angles C4'-P-C4' energy: -13.216 flat angles P-C4'-P energy: -11.261 tors. eta vs tors. theta energy: -21.536 Dist. restrs. and SS energy: 0.473 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 404 Temperature: 1.050000 Total energy: -210.174372 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -210.174372 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -210.202976 (E_RNA) where: Base-Base interactions energy: -137.107 where: short stacking energy: -61.056 Base-Backbone interact. energy: -0.696 local terms energy: -72.400158 where: bonds (distance) C4'-P energy: -14.277 bonds (distance) P-C4' energy: -11.219 flat angles C4'-P-C4' energy: -18.485 flat angles P-C4'-P energy: -12.197 tors. eta vs tors. theta energy: -16.223 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: 5, replica: 9 ===================================== Write number: 404 Temperature: 1.100000 Total energy: -198.890595 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -198.890595 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -199.439906 (E_RNA) where: Base-Base interactions energy: -130.169 where: short stacking energy: -54.804 Base-Backbone interact. energy: -0.093 local terms energy: -69.178600 where: bonds (distance) C4'-P energy: -13.266 bonds (distance) P-C4' energy: -16.965 flat angles C4'-P-C4' energy: -16.772 flat angles P-C4'-P energy: -10.197 tors. eta vs tors. theta energy: -11.978 Dist. restrs. and SS energy: 0.549 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 404 Temperature: 1.150000 Total energy: -215.507956 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -215.507956 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -216.372883 (E_RNA) where: Base-Base interactions energy: -140.742 where: short stacking energy: -62.803 Base-Backbone interact. energy: -0.250 local terms energy: -75.380854 where: bonds (distance) C4'-P energy: -14.429 bonds (distance) P-C4' energy: -14.994 flat angles C4'-P-C4' energy: -14.507 flat angles P-C4'-P energy: -13.102 tors. eta vs tors. theta energy: -18.349 Dist. restrs. and SS energy: 0.865 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 404 Temperature: 1.200000 Total energy: -167.301833 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -167.301833 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -167.301833 (E_RNA) where: Base-Base interactions energy: -101.111 where: short stacking energy: -45.327 Base-Backbone interact. energy: -0.180 local terms energy: -66.010155 where: bonds (distance) C4'-P energy: -9.651 bonds (distance) P-C4' energy: -16.070 flat angles C4'-P-C4' energy: -17.932 flat angles P-C4'-P energy: -10.967 tors. eta vs tors. theta energy: -11.390 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: 8, replica: 5 ===================================== Write number: 404 Temperature: 1.250000 Total energy: -159.888471 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -159.888471 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -159.933290 (E_RNA) where: Base-Base interactions energy: -100.737 where: short stacking energy: -43.049 Base-Backbone interact. energy: -0.078 local terms energy: -59.118048 where: bonds (distance) C4'-P energy: -8.831 bonds (distance) P-C4' energy: -14.070 flat angles C4'-P-C4' energy: -17.470 flat angles P-C4'-P energy: -9.342 tors. eta vs tors. theta energy: -9.405 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: 9, replica: 3 ===================================== Write number: 404 Temperature: 1.300000 Total energy: -162.212763 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -162.212763 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -162.260068 (E_RNA) where: Base-Base interactions energy: -103.503 where: short stacking energy: -48.549 Base-Backbone interact. energy: -0.080 local terms energy: -58.676742 where: bonds (distance) C4'-P energy: -11.469 bonds (distance) P-C4' energy: -12.686 flat angles C4'-P-C4' energy: -12.891 flat angles P-C4'-P energy: -9.796 tors. eta vs tors. theta energy: -11.835 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: 10, replica: 2 ===================================== Write number: 404 Temperature: 1.350000 Total energy: -165.858372 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -165.858372 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -165.932439 (E_RNA) where: Base-Base interactions energy: -96.496 where: short stacking energy: -47.271 Base-Backbone interact. energy: -1.033 local terms energy: -68.403435 where: bonds (distance) C4'-P energy: -12.912 bonds (distance) P-C4' energy: -16.871 flat angles C4'-P-C4' energy: -16.318 flat angles P-C4'-P energy: -9.873 tors. eta vs tors. theta energy: -12.430 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: 1, replica: 10 ===================================== Write number: 405 Temperature: 0.900000 Total energy: -241.369433 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -241.369433 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -241.830500 (E_RNA) where: Base-Base interactions energy: -166.812 where: short stacking energy: -75.299 Base-Backbone interact. energy: -0.147 local terms energy: -74.871572 where: bonds (distance) C4'-P energy: -16.503 bonds (distance) P-C4' energy: -13.122 flat angles C4'-P-C4' energy: -14.400 flat angles P-C4'-P energy: -10.872 tors. eta vs tors. theta energy: -19.975 Dist. restrs. and SS energy: 0.461 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 405 Temperature: 0.950000 Total energy: -217.179444 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -217.179444 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -217.225106 (E_RNA) where: Base-Base interactions energy: -138.366 where: short stacking energy: -65.132 Base-Backbone interact. energy: -0.171 local terms energy: -78.688267 where: bonds (distance) C4'-P energy: -18.511 bonds (distance) P-C4' energy: -16.139 flat angles C4'-P-C4' energy: -18.023 flat angles P-C4'-P energy: -8.190 tors. eta vs tors. theta energy: -17.826 Dist. restrs. and SS energy: 0.046 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 405 Temperature: 1.000000 Total energy: -238.211479 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -238.211479 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -238.363611 (E_RNA) where: Base-Base interactions energy: -163.854 where: short stacking energy: -79.213 Base-Backbone interact. energy: -0.689 local terms energy: -73.821172 where: bonds (distance) C4'-P energy: -14.566 bonds (distance) P-C4' energy: -8.996 flat angles C4'-P-C4' energy: -15.469 flat angles P-C4'-P energy: -11.968 tors. eta vs tors. theta energy: -22.822 Dist. restrs. and SS energy: 0.152 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 405 Temperature: 1.050000 Total energy: -213.735733 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -213.735733 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -213.735733 (E_RNA) where: Base-Base interactions energy: -140.528 where: short stacking energy: -71.791 Base-Backbone interact. energy: -0.534 local terms energy: -72.673498 where: bonds (distance) C4'-P energy: -14.453 bonds (distance) P-C4' energy: -13.944 flat angles C4'-P-C4' energy: -15.615 flat angles P-C4'-P energy: -8.819 tors. eta vs tors. theta energy: -19.842 Dist. restrs. and SS energy: 0.000 (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: 405 Temperature: 1.100000 Total energy: -227.698614 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -227.698614 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -227.853088 (E_RNA) where: Base-Base interactions energy: -155.193 where: short stacking energy: -57.090 Base-Backbone interact. energy: -0.003 local terms energy: -72.656772 where: bonds (distance) C4'-P energy: -10.850 bonds (distance) P-C4' energy: -13.146 flat angles C4'-P-C4' energy: -15.868 flat angles P-C4'-P energy: -12.648 tors. eta vs tors. theta energy: -20.144 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: 6, replica: 7 ===================================== Write number: 405 Temperature: 1.150000 Total energy: -220.342388 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -220.342388 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -220.707343 (E_RNA) where: Base-Base interactions energy: -153.012 where: short stacking energy: -60.243 Base-Backbone interact. energy: -1.293 local terms energy: -66.402408 where: bonds (distance) C4'-P energy: -13.336 bonds (distance) P-C4' energy: -10.655 flat angles C4'-P-C4' energy: -13.263 flat angles P-C4'-P energy: -11.997 tors. eta vs tors. theta energy: -17.151 Dist. restrs. and SS energy: 0.365 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 405 Temperature: 1.200000 Total energy: -173.309353 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -173.309353 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -173.429501 (E_RNA) where: Base-Base interactions energy: -104.623 where: short stacking energy: -49.806 Base-Backbone interact. energy: -0.345 local terms energy: -68.461262 where: bonds (distance) C4'-P energy: -15.645 bonds (distance) P-C4' energy: -14.743 flat angles C4'-P-C4' energy: -12.117 flat angles P-C4'-P energy: -13.305 tors. eta vs tors. theta energy: -12.651 Dist. restrs. and SS energy: 0.120 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 405 Temperature: 1.250000 Total energy: -165.228587 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -165.228587 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -165.336670 (E_RNA) where: Base-Base interactions energy: -102.103 where: short stacking energy: -49.139 Base-Backbone interact. energy: -0.563 local terms energy: -62.670562 where: bonds (distance) C4'-P energy: -14.825 bonds (distance) P-C4' energy: -13.377 flat angles C4'-P-C4' energy: -13.084 flat angles P-C4'-P energy: -7.334 tors. eta vs tors. theta energy: -14.050 Dist. restrs. and SS energy: 0.108 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 405 Temperature: 1.300000 Total energy: -156.382158 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -156.382158 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -156.515015 (E_RNA) where: Base-Base interactions energy: -100.289 where: short stacking energy: -47.551 Base-Backbone interact. energy: -0.733 local terms energy: -55.493601 where: bonds (distance) C4'-P energy: -10.574 bonds (distance) P-C4' energy: -10.287 flat angles C4'-P-C4' energy: -16.857 flat angles P-C4'-P energy: -7.913 tors. eta vs tors. theta energy: -9.863 Dist. restrs. and SS energy: 0.133 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 405 Temperature: 1.350000 Total energy: -141.885500 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -141.885500 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -142.196000 (E_RNA) where: Base-Base interactions energy: -79.792 where: short stacking energy: -42.956 Base-Backbone interact. energy: -1.369 local terms energy: -61.035024 where: bonds (distance) C4'-P energy: -14.810 bonds (distance) P-C4' energy: -16.230 flat angles C4'-P-C4' energy: -13.100 flat angles P-C4'-P energy: -6.197 tors. eta vs tors. theta energy: -10.698 Dist. restrs. and SS energy: 0.311 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 406 Temperature: 0.900000 Total energy: -247.844141 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -247.844141 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -248.042833 (E_RNA) where: Base-Base interactions energy: -167.338 where: short stacking energy: -71.692 Base-Backbone interact. energy: -3.577 local terms energy: -77.126966 where: bonds (distance) C4'-P energy: -13.878 bonds (distance) P-C4' energy: -15.030 flat angles C4'-P-C4' energy: -15.357 flat angles P-C4'-P energy: -13.606 tors. eta vs tors. theta energy: -19.256 Dist. restrs. and SS energy: 0.199 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 406 Temperature: 0.950000 Total energy: -235.072238 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -235.072238 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -235.224084 (E_RNA) where: Base-Base interactions energy: -161.158 where: short stacking energy: -65.672 Base-Backbone interact. energy: -0.679 local terms energy: -73.387805 where: bonds (distance) C4'-P energy: -12.797 bonds (distance) P-C4' energy: -16.663 flat angles C4'-P-C4' energy: -13.617 flat angles P-C4'-P energy: -7.562 tors. eta vs tors. theta energy: -22.749 Dist. restrs. and SS energy: 0.152 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 406 Temperature: 1.000000 Total energy: -246.641426 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -246.641426 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -246.862242 (E_RNA) where: Base-Base interactions energy: -161.995 where: short stacking energy: -65.964 Base-Backbone interact. energy: -0.017 local terms energy: -84.850776 where: bonds (distance) C4'-P energy: -14.537 bonds (distance) P-C4' energy: -19.023 flat angles C4'-P-C4' energy: -16.347 flat angles P-C4'-P energy: -11.887 tors. eta vs tors. theta energy: -23.057 Dist. restrs. and SS energy: 0.221 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 406 Temperature: 1.050000 Total energy: -238.530816 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -238.530816 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -239.258995 (E_RNA) where: Base-Base interactions energy: -160.332 where: short stacking energy: -65.926 Base-Backbone interact. energy: -0.426 local terms energy: -78.500590 where: bonds (distance) C4'-P energy: -17.736 bonds (distance) P-C4' energy: -11.766 flat angles C4'-P-C4' energy: -17.072 flat angles P-C4'-P energy: -9.349 tors. eta vs tors. theta energy: -22.577 Dist. restrs. and SS energy: 0.728 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 406 Temperature: 1.100000 Total energy: -200.318663 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -200.318663 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -200.427553 (E_RNA) where: Base-Base interactions energy: -124.127 where: short stacking energy: -65.375 Base-Backbone interact. energy: -0.153 local terms energy: -76.147651 where: bonds (distance) C4'-P energy: -14.027 bonds (distance) P-C4' energy: -18.157 flat angles C4'-P-C4' energy: -15.183 flat angles P-C4'-P energy: -8.277 tors. eta vs tors. theta energy: -20.504 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: 406 Temperature: 1.150000 Total energy: -223.131483 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -223.131483 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -223.636193 (E_RNA) where: Base-Base interactions energy: -150.938 where: short stacking energy: -66.432 Base-Backbone interact. energy: -0.439 local terms energy: -72.259476 where: bonds (distance) C4'-P energy: -10.582 bonds (distance) P-C4' energy: -11.957 flat angles C4'-P-C4' energy: -16.873 flat angles P-C4'-P energy: -13.199 tors. eta vs tors. theta energy: -19.647 Dist. restrs. and SS energy: 0.505 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 406 Temperature: 1.200000 Total energy: -183.862723 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -183.862723 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -183.950207 (E_RNA) where: Base-Base interactions energy: -109.272 where: short stacking energy: -56.994 Base-Backbone interact. energy: -0.100 local terms energy: -74.578451 where: bonds (distance) C4'-P energy: -14.665 bonds (distance) P-C4' energy: -18.471 flat angles C4'-P-C4' energy: -15.843 flat angles P-C4'-P energy: -9.063 tors. eta vs tors. theta energy: -16.536 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: 8, replica: 4 ===================================== Write number: 406 Temperature: 1.250000 Total energy: -179.613103 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -179.613103 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -179.624553 (E_RNA) where: Base-Base interactions energy: -114.793 where: short stacking energy: -55.239 Base-Backbone interact. energy: -0.987 local terms energy: -63.845053 where: bonds (distance) C4'-P energy: -16.802 bonds (distance) P-C4' energy: -12.062 flat angles C4'-P-C4' energy: -13.196 flat angles P-C4'-P energy: -8.080 tors. eta vs tors. theta energy: -13.705 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: 9, replica: 2 ===================================== Write number: 406 Temperature: 1.300000 Total energy: -162.379648 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -162.379648 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -162.449873 (E_RNA) where: Base-Base interactions energy: -109.745 where: short stacking energy: -45.531 Base-Backbone interact. energy: -0.424 local terms energy: -52.281283 where: bonds (distance) C4'-P energy: -14.504 bonds (distance) P-C4' energy: -15.506 flat angles C4'-P-C4' energy: -6.948 flat angles P-C4'-P energy: -5.432 tors. eta vs tors. theta energy: -9.892 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: 10, replica: 5 ===================================== Write number: 406 Temperature: 1.350000 Total energy: -154.184311 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -154.184311 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -154.340798 (E_RNA) where: Base-Base interactions energy: -94.682 where: short stacking energy: -33.173 Base-Backbone interact. energy: -0.009 local terms energy: -59.649136 where: bonds (distance) C4'-P energy: -12.819 bonds (distance) P-C4' energy: -14.298 flat angles C4'-P-C4' energy: -12.907 flat angles P-C4'-P energy: -11.997 tors. eta vs tors. theta energy: -7.629 Dist. restrs. and SS energy: 0.156 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 407 Temperature: 0.900000 Total energy: -244.099271 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -244.099271 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -244.132980 (E_RNA) where: Base-Base interactions energy: -166.511 where: short stacking energy: -69.451 Base-Backbone interact. energy: -0.007 local terms energy: -77.614817 where: bonds (distance) C4'-P energy: -15.774 bonds (distance) P-C4' energy: -17.206 flat angles C4'-P-C4' energy: -15.498 flat angles P-C4'-P energy: -7.683 tors. eta vs tors. theta energy: -21.453 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: 8 ===================================== Write number: 407 Temperature: 0.950000 Total energy: -241.528113 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -241.528113 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -241.607336 (E_RNA) where: Base-Base interactions energy: -160.263 where: short stacking energy: -69.888 Base-Backbone interact. energy: -0.013 local terms energy: -81.331982 where: bonds (distance) C4'-P energy: -15.575 bonds (distance) P-C4' energy: -16.375 flat angles C4'-P-C4' energy: -15.674 flat angles P-C4'-P energy: -13.367 tors. eta vs tors. theta energy: -20.341 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: 3, replica: 6 ===================================== Write number: 407 Temperature: 1.000000 Total energy: -237.305386 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -237.305386 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -237.384837 (E_RNA) where: Base-Base interactions energy: -157.696 where: short stacking energy: -69.046 Base-Backbone interact. energy: -0.009 local terms energy: -79.680149 where: bonds (distance) C4'-P energy: -16.647 bonds (distance) P-C4' energy: -14.335 flat angles C4'-P-C4' energy: -13.581 flat angles P-C4'-P energy: -14.859 tors. eta vs tors. theta energy: -20.258 Dist. restrs. and SS energy: 0.079 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 407 Temperature: 1.050000 Total energy: -220.670346 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -220.670346 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -221.049412 (E_RNA) where: Base-Base interactions energy: -146.137 where: short stacking energy: -61.542 Base-Backbone interact. energy: -0.819 local terms energy: -74.093355 where: bonds (distance) C4'-P energy: -14.437 bonds (distance) P-C4' energy: -18.256 flat angles C4'-P-C4' energy: -11.525 flat angles P-C4'-P energy: -11.701 tors. eta vs tors. theta energy: -18.173 Dist. restrs. and SS energy: 0.379 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 407 Temperature: 1.100000 Total energy: -228.715050 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -228.715050 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -228.841761 (E_RNA) where: Base-Base interactions energy: -146.257 where: short stacking energy: -60.621 Base-Backbone interact. energy: -0.110 local terms energy: -82.474003 where: bonds (distance) C4'-P energy: -17.649 bonds (distance) P-C4' energy: -16.131 flat angles C4'-P-C4' energy: -18.360 flat angles P-C4'-P energy: -10.542 tors. eta vs tors. theta energy: -19.792 Dist. restrs. and SS energy: 0.127 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 407 Temperature: 1.150000 Total energy: -214.410340 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -214.410340 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -215.298997 (E_RNA) where: Base-Base interactions energy: -144.100 where: short stacking energy: -61.663 Base-Backbone interact. energy: 0.101 local terms energy: -71.299874 where: bonds (distance) C4'-P energy: -13.203 bonds (distance) P-C4' energy: -14.797 flat angles C4'-P-C4' energy: -13.244 flat angles P-C4'-P energy: -9.084 tors. eta vs tors. theta energy: -20.972 Dist. restrs. and SS energy: 0.889 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 407 Temperature: 1.200000 Total energy: -160.990745 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -160.990745 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -161.052550 (E_RNA) where: Base-Base interactions energy: -103.219 where: short stacking energy: -51.766 Base-Backbone interact. energy: -0.925 local terms energy: -56.908656 where: bonds (distance) C4'-P energy: -8.057 bonds (distance) P-C4' energy: -13.077 flat angles C4'-P-C4' energy: -14.581 flat angles P-C4'-P energy: -14.872 tors. eta vs tors. theta energy: -6.321 Dist. restrs. and SS energy: 0.062 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 407 Temperature: 1.250000 Total energy: -157.616056 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -157.616056 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -157.669625 (E_RNA) where: Base-Base interactions energy: -98.876 where: short stacking energy: -40.572 Base-Backbone interact. energy: -0.410 local terms energy: -58.383419 where: bonds (distance) C4'-P energy: -13.583 bonds (distance) P-C4' energy: -14.455 flat angles C4'-P-C4' energy: -14.458 flat angles P-C4'-P energy: -6.950 tors. eta vs tors. theta energy: -8.937 Dist. restrs. and SS energy: 0.054 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 407 Temperature: 1.300000 Total energy: -169.247565 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -169.247565 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -169.247565 (E_RNA) where: Base-Base interactions energy: -102.394 where: short stacking energy: -51.039 Base-Backbone interact. energy: -0.110 local terms energy: -66.743972 where: bonds (distance) C4'-P energy: -13.330 bonds (distance) P-C4' energy: -14.711 flat angles C4'-P-C4' energy: -15.933 flat angles P-C4'-P energy: -10.878 tors. eta vs tors. theta energy: -11.892 Dist. restrs. and SS energy: -0.000 (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: 407 Temperature: 1.350000 Total energy: -156.296862 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -156.296862 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -156.560662 (E_RNA) where: Base-Base interactions energy: -100.318 where: short stacking energy: -46.817 Base-Backbone interact. energy: -0.085 local terms energy: -56.157955 where: bonds (distance) C4'-P energy: -13.132 bonds (distance) P-C4' energy: -16.920 flat angles C4'-P-C4' energy: -13.367 flat angles P-C4'-P energy: -4.943 tors. eta vs tors. theta energy: -7.795 Dist. restrs. and SS energy: 0.264 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 408 Temperature: 0.900000 Total energy: -238.164071 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -238.164071 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -238.656386 (E_RNA) where: Base-Base interactions energy: -158.867 where: short stacking energy: -68.871 Base-Backbone interact. energy: -0.001 local terms energy: -79.788595 where: bonds (distance) C4'-P energy: -15.733 bonds (distance) P-C4' energy: -14.718 flat angles C4'-P-C4' energy: -16.072 flat angles P-C4'-P energy: -12.349 tors. eta vs tors. theta energy: -20.917 Dist. restrs. and SS energy: 0.492 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 408 Temperature: 0.950000 Total energy: -238.945438 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -238.945438 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -238.968485 (E_RNA) where: Base-Base interactions energy: -162.444 where: short stacking energy: -66.675 Base-Backbone interact. energy: -0.828 local terms energy: -75.696262 where: bonds (distance) C4'-P energy: -13.803 bonds (distance) P-C4' energy: -13.671 flat angles C4'-P-C4' energy: -12.757 flat angles P-C4'-P energy: -12.574 tors. eta vs tors. theta energy: -22.890 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: 6 ===================================== Write number: 408 Temperature: 1.000000 Total energy: -229.690030 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -229.690030 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -229.853958 (E_RNA) where: Base-Base interactions energy: -152.686 where: short stacking energy: -75.060 Base-Backbone interact. energy: 1.000 local terms energy: -78.167878 where: bonds (distance) C4'-P energy: -11.622 bonds (distance) P-C4' energy: -17.473 flat angles C4'-P-C4' energy: -16.396 flat angles P-C4'-P energy: -9.413 tors. eta vs tors. theta energy: -23.265 Dist. restrs. and SS energy: 0.164 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 408 Temperature: 1.050000 Total energy: -235.001701 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -235.001701 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -235.375408 (E_RNA) where: Base-Base interactions energy: -152.278 where: short stacking energy: -70.414 Base-Backbone interact. energy: -0.433 local terms energy: -82.664376 where: bonds (distance) C4'-P energy: -16.233 bonds (distance) P-C4' energy: -16.338 flat angles C4'-P-C4' energy: -17.608 flat angles P-C4'-P energy: -12.224 tors. eta vs tors. theta energy: -20.262 Dist. restrs. and SS energy: 0.374 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 408 Temperature: 1.100000 Total energy: -233.057666 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -233.057666 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -233.645651 (E_RNA) where: Base-Base interactions energy: -155.979 where: short stacking energy: -67.323 Base-Backbone interact. energy: -0.003 local terms energy: -77.664221 where: bonds (distance) C4'-P energy: -13.318 bonds (distance) P-C4' energy: -16.731 flat angles C4'-P-C4' energy: -16.310 flat angles P-C4'-P energy: -9.110 tors. eta vs tors. theta energy: -22.194 Dist. restrs. and SS energy: 0.588 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 408 Temperature: 1.150000 Total energy: -209.439991 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -209.439991 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -209.487540 (E_RNA) where: Base-Base interactions energy: -137.307 where: short stacking energy: -68.143 Base-Backbone interact. energy: -0.681 local terms energy: -71.499187 where: bonds (distance) C4'-P energy: -9.817 bonds (distance) P-C4' energy: -17.362 flat angles C4'-P-C4' energy: -17.232 flat angles P-C4'-P energy: -11.152 tors. eta vs tors. theta energy: -15.936 Dist. restrs. and SS energy: 0.048 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 408 Temperature: 1.200000 Total energy: -162.524110 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -162.524110 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -162.631073 (E_RNA) where: Base-Base interactions energy: -100.762 where: short stacking energy: -46.845 Base-Backbone interact. energy: -0.026 local terms energy: -61.842368 where: bonds (distance) C4'-P energy: -12.972 bonds (distance) P-C4' energy: -14.005 flat angles C4'-P-C4' energy: -16.522 flat angles P-C4'-P energy: -10.507 tors. eta vs tors. theta energy: -7.837 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: 8, replica: 3 ===================================== Write number: 408 Temperature: 1.250000 Total energy: -167.723702 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -167.723702 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -167.968301 (E_RNA) where: Base-Base interactions energy: -99.842 where: short stacking energy: -59.659 Base-Backbone interact. energy: -0.480 local terms energy: -67.647063 where: bonds (distance) C4'-P energy: -13.852 bonds (distance) P-C4' energy: -13.062 flat angles C4'-P-C4' energy: -11.934 flat angles P-C4'-P energy: -11.900 tors. eta vs tors. theta energy: -16.899 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: 9, replica: 5 ===================================== Write number: 408 Temperature: 1.300000 Total energy: -198.754753 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -198.754753 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -198.831995 (E_RNA) where: Base-Base interactions energy: -138.200 where: short stacking energy: -61.337 Base-Backbone interact. energy: 0.090 local terms energy: -60.722124 where: bonds (distance) C4'-P energy: -12.548 bonds (distance) P-C4' energy: -9.262 flat angles C4'-P-C4' energy: -17.497 flat angles P-C4'-P energy: -7.980 tors. eta vs tors. theta energy: -13.435 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: 4 ===================================== Write number: 408 Temperature: 1.350000 Total energy: -193.731487 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -193.731487 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -193.984858 (E_RNA) where: Base-Base interactions energy: -124.656 where: short stacking energy: -64.551 Base-Backbone interact. energy: -0.001 local terms energy: -69.328222 where: bonds (distance) C4'-P energy: -14.849 bonds (distance) P-C4' energy: -11.786 flat angles C4'-P-C4' energy: -16.423 flat angles P-C4'-P energy: -8.173 tors. eta vs tors. theta energy: -18.098 Dist. restrs. and SS energy: 0.253 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 409 Temperature: 0.900000 Total energy: -249.212341 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -249.212341 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -249.226472 (E_RNA) where: Base-Base interactions energy: -168.677 where: short stacking energy: -68.927 Base-Backbone interact. energy: -0.691 local terms energy: -79.859040 where: bonds (distance) C4'-P energy: -14.001 bonds (distance) P-C4' energy: -15.875 flat angles C4'-P-C4' energy: -18.201 flat angles P-C4'-P energy: -10.611 tors. eta vs tors. theta energy: -21.171 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: 2, replica: 6 ===================================== Write number: 409 Temperature: 0.950000 Total energy: -238.354606 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -238.354606 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -238.398125 (E_RNA) where: Base-Base interactions energy: -158.336 where: short stacking energy: -71.298 Base-Backbone interact. energy: 0.094 local terms energy: -80.156034 where: bonds (distance) C4'-P energy: -11.626 bonds (distance) P-C4' energy: -16.828 flat angles C4'-P-C4' energy: -15.603 flat angles P-C4'-P energy: -14.032 tors. eta vs tors. theta energy: -22.066 Dist. restrs. and SS energy: 0.044 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 409 Temperature: 1.000000 Total energy: -234.172064 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -234.172064 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -234.594759 (E_RNA) where: Base-Base interactions energy: -150.742 where: short stacking energy: -62.566 Base-Backbone interact. energy: -0.804 local terms energy: -83.049137 where: bonds (distance) C4'-P energy: -16.159 bonds (distance) P-C4' energy: -14.948 flat angles C4'-P-C4' energy: -16.903 flat angles P-C4'-P energy: -13.086 tors. eta vs tors. theta energy: -21.953 Dist. restrs. and SS energy: 0.423 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 409 Temperature: 1.050000 Total energy: -219.469252 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -219.469252 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -220.135210 (E_RNA) where: Base-Base interactions energy: -145.464 where: short stacking energy: -62.635 Base-Backbone interact. energy: -0.852 local terms energy: -73.819269 where: bonds (distance) C4'-P energy: -11.120 bonds (distance) P-C4' energy: -16.886 flat angles C4'-P-C4' energy: -14.567 flat angles P-C4'-P energy: -11.792 tors. eta vs tors. theta energy: -19.454 Dist. restrs. and SS energy: 0.666 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 409 Temperature: 1.100000 Total energy: -224.555533 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -224.555533 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -225.285473 (E_RNA) where: Base-Base interactions energy: -144.718 where: short stacking energy: -59.923 Base-Backbone interact. energy: -0.314 local terms energy: -80.253566 where: bonds (distance) C4'-P energy: -11.850 bonds (distance) P-C4' energy: -17.900 flat angles C4'-P-C4' energy: -18.753 flat angles P-C4'-P energy: -12.197 tors. eta vs tors. theta energy: -19.553 Dist. restrs. and SS energy: 0.730 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 409 Temperature: 1.150000 Total energy: -210.577966 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -210.577966 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -210.928600 (E_RNA) where: Base-Base interactions energy: -138.410 where: short stacking energy: -54.122 Base-Backbone interact. energy: -0.237 local terms energy: -72.280828 where: bonds (distance) C4'-P energy: -12.155 bonds (distance) P-C4' energy: -13.529 flat angles C4'-P-C4' energy: -17.152 flat angles P-C4'-P energy: -13.099 tors. eta vs tors. theta energy: -16.346 Dist. restrs. and SS energy: 0.351 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 409 Temperature: 1.200000 Total energy: -180.997079 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -180.997079 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -181.119089 (E_RNA) where: Base-Base interactions energy: -112.694 where: short stacking energy: -53.689 Base-Backbone interact. energy: -0.536 local terms energy: -67.889393 where: bonds (distance) C4'-P energy: -15.377 bonds (distance) P-C4' energy: -16.797 flat angles C4'-P-C4' energy: -13.308 flat angles P-C4'-P energy: -9.289 tors. eta vs tors. theta energy: -13.119 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: 5 ===================================== Write number: 409 Temperature: 1.250000 Total energy: -210.921705 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -210.921705 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -211.310761 (E_RNA) where: Base-Base interactions energy: -141.414 where: short stacking energy: -58.734 Base-Backbone interact. energy: -0.172 local terms energy: -69.725136 where: bonds (distance) C4'-P energy: -14.768 bonds (distance) P-C4' energy: -12.726 flat angles C4'-P-C4' energy: -13.138 flat angles P-C4'-P energy: -13.523 tors. eta vs tors. theta energy: -15.570 Dist. restrs. and SS energy: 0.389 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 409 Temperature: 1.300000 Total energy: -184.057486 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -184.057486 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -184.119996 (E_RNA) where: Base-Base interactions energy: -123.837 where: short stacking energy: -56.253 Base-Backbone interact. energy: -0.107 local terms energy: -60.176090 where: bonds (distance) C4'-P energy: -8.571 bonds (distance) P-C4' energy: -15.793 flat angles C4'-P-C4' energy: -9.758 flat angles P-C4'-P energy: -12.031 tors. eta vs tors. theta energy: -14.023 Dist. restrs. and SS energy: 0.063 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 409 Temperature: 1.350000 Total energy: -169.684188 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -169.684188 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -169.846876 (E_RNA) where: Base-Base interactions energy: -109.982 where: short stacking energy: -55.723 Base-Backbone interact. energy: -0.242 local terms energy: -59.622844 where: bonds (distance) C4'-P energy: -13.352 bonds (distance) P-C4' energy: -14.303 flat angles C4'-P-C4' energy: -13.609 flat angles P-C4'-P energy: -6.455 tors. eta vs tors. theta energy: -11.904 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: 8 ===================================== Write number: 410 Temperature: 0.900000 Total energy: -244.059960 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -244.059960 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -244.911085 (E_RNA) where: Base-Base interactions energy: -161.929 where: short stacking energy: -78.530 Base-Backbone interact. energy: -1.173 local terms energy: -81.808666 where: bonds (distance) C4'-P energy: -17.343 bonds (distance) P-C4' energy: -16.653 flat angles C4'-P-C4' energy: -13.865 flat angles P-C4'-P energy: -9.973 tors. eta vs tors. theta energy: -23.975 Dist. restrs. and SS energy: 0.851 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 410 Temperature: 0.950000 Total energy: -246.074200 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -246.074200 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -246.145797 (E_RNA) where: Base-Base interactions energy: -163.078 where: short stacking energy: -75.286 Base-Backbone interact. energy: -0.592 local terms energy: -82.476729 where: bonds (distance) C4'-P energy: -15.028 bonds (distance) P-C4' energy: -16.214 flat angles C4'-P-C4' energy: -18.251 flat angles P-C4'-P energy: -10.701 tors. eta vs tors. theta energy: -22.283 Dist. restrs. and SS energy: 0.072 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 410 Temperature: 1.000000 Total energy: -229.917243 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -229.917243 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -230.046781 (E_RNA) where: Base-Base interactions energy: -153.468 where: short stacking energy: -71.501 Base-Backbone interact. energy: -0.241 local terms energy: -76.337345 where: bonds (distance) C4'-P energy: -11.993 bonds (distance) P-C4' energy: -13.853 flat angles C4'-P-C4' energy: -17.789 flat angles P-C4'-P energy: -12.872 tors. eta vs tors. theta energy: -19.830 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: 4, replica: 9 ===================================== Write number: 410 Temperature: 1.050000 Total energy: -211.498960 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -211.498960 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -211.498960 (E_RNA) where: Base-Base interactions energy: -145.231 where: short stacking energy: -67.931 Base-Backbone interact. energy: -0.406 local terms energy: -65.861653 where: bonds (distance) C4'-P energy: -12.199 bonds (distance) P-C4' energy: -11.707 flat angles C4'-P-C4' energy: -11.890 flat angles P-C4'-P energy: -9.154 tors. eta vs tors. theta energy: -20.912 Dist. restrs. and SS energy: 0.000 (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: 410 Temperature: 1.100000 Total energy: -221.285338 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -221.285338 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -221.791919 (E_RNA) where: Base-Base interactions energy: -152.384 where: short stacking energy: -64.025 Base-Backbone interact. energy: -0.097 local terms energy: -69.310991 where: bonds (distance) C4'-P energy: -12.128 bonds (distance) P-C4' energy: -15.531 flat angles C4'-P-C4' energy: -16.804 flat angles P-C4'-P energy: -7.851 tors. eta vs tors. theta energy: -16.998 Dist. restrs. and SS energy: 0.507 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 410 Temperature: 1.150000 Total energy: -191.719528 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -191.719528 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -191.950952 (E_RNA) where: Base-Base interactions energy: -122.145 where: short stacking energy: -54.102 Base-Backbone interact. energy: -0.097 local terms energy: -69.708213 where: bonds (distance) C4'-P energy: -14.765 bonds (distance) P-C4' energy: -14.869 flat angles C4'-P-C4' energy: -15.506 flat angles P-C4'-P energy: -10.328 tors. eta vs tors. theta energy: -14.241 Dist. restrs. and SS energy: 0.231 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 410 Temperature: 1.200000 Total energy: -211.612945 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -211.612945 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -212.071382 (E_RNA) where: Base-Base interactions energy: -141.728 where: short stacking energy: -63.022 Base-Backbone interact. energy: -0.423 local terms energy: -69.920359 where: bonds (distance) C4'-P energy: -11.615 bonds (distance) P-C4' energy: -14.066 flat angles C4'-P-C4' energy: -14.553 flat angles P-C4'-P energy: -9.651 tors. eta vs tors. theta energy: -20.036 Dist. restrs. and SS energy: 0.458 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 410 Temperature: 1.250000 Total energy: -168.584687 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -168.584687 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -168.662994 (E_RNA) where: Base-Base interactions energy: -105.975 where: short stacking energy: -50.480 Base-Backbone interact. energy: -0.214 local terms energy: -62.473814 where: bonds (distance) C4'-P energy: -12.533 bonds (distance) P-C4' energy: -15.337 flat angles C4'-P-C4' energy: -13.828 flat angles P-C4'-P energy: -8.861 tors. eta vs tors. theta energy: -11.915 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: 410 Temperature: 1.300000 Total energy: -171.082120 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -171.082120 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -171.082120 (E_RNA) where: Base-Base interactions energy: -106.311 where: short stacking energy: -49.527 Base-Backbone interact. energy: -0.238 local terms energy: -64.533419 where: bonds (distance) C4'-P energy: -9.417 bonds (distance) P-C4' energy: -16.709 flat angles C4'-P-C4' energy: -12.911 flat angles P-C4'-P energy: -14.361 tors. eta vs tors. theta energy: -11.135 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 410 Temperature: 1.350000 Total energy: -153.451170 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -153.451170 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -153.509034 (E_RNA) where: Base-Base interactions energy: -103.451 where: short stacking energy: -46.867 Base-Backbone interact. energy: 0.002 local terms energy: -50.060684 where: bonds (distance) C4'-P energy: -9.784 bonds (distance) P-C4' energy: -16.636 flat angles C4'-P-C4' energy: -11.433 flat angles P-C4'-P energy: -3.622 tors. eta vs tors. theta energy: -8.585 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: 8 ===================================== Write number: 411 Temperature: 0.900000 Total energy: -251.665668 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -251.665668 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -251.721527 (E_RNA) where: Base-Base interactions energy: -166.630 where: short stacking energy: -72.242 Base-Backbone interact. energy: -2.539 local terms energy: -82.551822 where: bonds (distance) C4'-P energy: -13.836 bonds (distance) P-C4' energy: -16.142 flat angles C4'-P-C4' energy: -16.820 flat angles P-C4'-P energy: -11.948 tors. eta vs tors. theta energy: -23.806 Dist. restrs. and SS energy: 0.056 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 411 Temperature: 0.950000 Total energy: -242.223254 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -242.223254 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -242.378817 (E_RNA) where: Base-Base interactions energy: -167.975 where: short stacking energy: -66.215 Base-Backbone interact. energy: -0.631 local terms energy: -73.772322 where: bonds (distance) C4'-P energy: -16.408 bonds (distance) P-C4' energy: -14.859 flat angles C4'-P-C4' energy: -14.775 flat angles P-C4'-P energy: -7.029 tors. eta vs tors. theta energy: -20.702 Dist. restrs. and SS energy: 0.156 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 411 Temperature: 1.000000 Total energy: -231.877920 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -231.877920 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -232.316540 (E_RNA) where: Base-Base interactions energy: -156.295 where: short stacking energy: -67.325 Base-Backbone interact. energy: -0.471 local terms energy: -75.550554 where: bonds (distance) C4'-P energy: -12.463 bonds (distance) P-C4' energy: -16.092 flat angles C4'-P-C4' energy: -17.753 flat angles P-C4'-P energy: -11.628 tors. eta vs tors. theta energy: -17.615 Dist. restrs. and SS energy: 0.439 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 411 Temperature: 1.050000 Total energy: -227.444032 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -227.444032 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -227.915024 (E_RNA) where: Base-Base interactions energy: -155.543 where: short stacking energy: -63.078 Base-Backbone interact. energy: -0.000 local terms energy: -72.371939 where: bonds (distance) C4'-P energy: -14.408 bonds (distance) P-C4' energy: -12.842 flat angles C4'-P-C4' energy: -14.559 flat angles P-C4'-P energy: -9.512 tors. eta vs tors. theta energy: -21.050 Dist. restrs. and SS energy: 0.471 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 411 Temperature: 1.100000 Total energy: -210.569692 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -210.569692 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -211.083631 (E_RNA) where: Base-Base interactions energy: -145.971 where: short stacking energy: -68.186 Base-Backbone interact. energy: -0.211 local terms energy: -64.900798 where: bonds (distance) C4'-P energy: -14.883 bonds (distance) P-C4' energy: -14.072 flat angles C4'-P-C4' energy: -13.657 flat angles P-C4'-P energy: -7.458 tors. eta vs tors. theta energy: -14.830 Dist. restrs. and SS energy: 0.514 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 411 Temperature: 1.150000 Total energy: -197.693156 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -197.693156 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -197.838275 (E_RNA) where: Base-Base interactions energy: -133.261 where: short stacking energy: -57.631 Base-Backbone interact. energy: 2.070 local terms energy: -66.647932 where: bonds (distance) C4'-P energy: -11.479 bonds (distance) P-C4' energy: -18.644 flat angles C4'-P-C4' energy: -11.967 flat angles P-C4'-P energy: -6.567 tors. eta vs tors. theta energy: -17.990 Dist. restrs. and SS energy: 0.145 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 411 Temperature: 1.200000 Total energy: -180.922423 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -180.922423 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -181.015823 (E_RNA) where: Base-Base interactions energy: -125.728 where: short stacking energy: -59.524 Base-Backbone interact. energy: -0.120 local terms energy: -55.168603 where: bonds (distance) C4'-P energy: -8.623 bonds (distance) P-C4' energy: -11.831 flat angles C4'-P-C4' energy: -13.703 flat angles P-C4'-P energy: -11.729 tors. eta vs tors. theta energy: -9.282 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: 8, replica: 4 ===================================== Write number: 411 Temperature: 1.250000 Total energy: -179.008133 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -179.008133 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -179.017909 (E_RNA) where: Base-Base interactions energy: -115.903 where: short stacking energy: -55.253 Base-Backbone interact. energy: -0.216 local terms energy: -62.899020 where: bonds (distance) C4'-P energy: -12.665 bonds (distance) P-C4' energy: -13.525 flat angles C4'-P-C4' energy: -11.320 flat angles P-C4'-P energy: -12.316 tors. eta vs tors. theta energy: -13.073 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: 9, replica: 5 ===================================== Write number: 411 Temperature: 1.300000 Total energy: -177.909815 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -177.909815 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -177.921803 (E_RNA) where: Base-Base interactions energy: -118.050 where: short stacking energy: -56.288 Base-Backbone interact. energy: -0.706 local terms energy: -59.165907 where: bonds (distance) C4'-P energy: -9.613 bonds (distance) P-C4' energy: -13.588 flat angles C4'-P-C4' energy: -15.497 flat angles P-C4'-P energy: -7.767 tors. eta vs tors. theta energy: -12.700 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: 10, replica: 3 ===================================== Write number: 411 Temperature: 1.350000 Total energy: -147.282726 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -147.282726 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -147.452166 (E_RNA) where: Base-Base interactions energy: -88.954 where: short stacking energy: -36.623 Base-Backbone interact. energy: -0.477 local terms energy: -58.021750 where: bonds (distance) C4'-P energy: -14.213 bonds (distance) P-C4' energy: -11.193 flat angles C4'-P-C4' energy: -13.504 flat angles P-C4'-P energy: -10.974 tors. eta vs tors. theta energy: -8.138 Dist. restrs. and SS energy: 0.169 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 412 Temperature: 0.900000 Total energy: -243.545134 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -243.545134 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -244.044352 (E_RNA) where: Base-Base interactions energy: -165.359 where: short stacking energy: -68.774 Base-Backbone interact. energy: -0.000 local terms energy: -78.685320 where: bonds (distance) C4'-P energy: -14.544 bonds (distance) P-C4' energy: -17.244 flat angles C4'-P-C4' energy: -17.421 flat angles P-C4'-P energy: -10.648 tors. eta vs tors. theta energy: -18.828 Dist. restrs. and SS energy: 0.499 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 412 Temperature: 0.950000 Total energy: -236.100334 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -236.100334 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -236.326377 (E_RNA) where: Base-Base interactions energy: -155.749 where: short stacking energy: -67.048 Base-Backbone interact. energy: -0.003 local terms energy: -80.574097 where: bonds (distance) C4'-P energy: -14.333 bonds (distance) P-C4' energy: -16.282 flat angles C4'-P-C4' energy: -16.984 flat angles P-C4'-P energy: -12.655 tors. eta vs tors. theta energy: -20.319 Dist. restrs. and SS energy: 0.226 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 412 Temperature: 1.000000 Total energy: -219.111558 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -219.111558 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -219.342348 (E_RNA) where: Base-Base interactions energy: -139.370 where: short stacking energy: -65.633 Base-Backbone interact. energy: -0.004 local terms energy: -79.967820 where: bonds (distance) C4'-P energy: -12.294 bonds (distance) P-C4' energy: -18.877 flat angles C4'-P-C4' energy: -18.077 flat angles P-C4'-P energy: -11.103 tors. eta vs tors. theta energy: -19.617 Dist. restrs. and SS energy: 0.231 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 412 Temperature: 1.050000 Total energy: -214.772623 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -214.772623 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -214.798927 (E_RNA) where: Base-Base interactions energy: -137.160 where: short stacking energy: -70.111 Base-Backbone interact. energy: -0.767 local terms energy: -76.871860 where: bonds (distance) C4'-P energy: -17.062 bonds (distance) P-C4' energy: -14.490 flat angles C4'-P-C4' energy: -14.151 flat angles P-C4'-P energy: -9.240 tors. eta vs tors. theta energy: -21.930 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: 5, replica: 2 ===================================== Write number: 412 Temperature: 1.100000 Total energy: -201.006807 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -201.006807 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -201.049659 (E_RNA) where: Base-Base interactions energy: -128.611 where: short stacking energy: -65.725 Base-Backbone interact. energy: -0.197 local terms energy: -72.242350 where: bonds (distance) C4'-P energy: -16.655 bonds (distance) P-C4' energy: -15.374 flat angles C4'-P-C4' energy: -10.936 flat angles P-C4'-P energy: -13.729 tors. eta vs tors. theta energy: -15.548 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: 412 Temperature: 1.150000 Total energy: -210.390622 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -210.390622 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -210.487938 (E_RNA) where: Base-Base interactions energy: -133.883 where: short stacking energy: -68.163 Base-Backbone interact. energy: -0.531 local terms energy: -76.074040 where: bonds (distance) C4'-P energy: -16.588 bonds (distance) P-C4' energy: -13.146 flat angles C4'-P-C4' energy: -17.546 flat angles P-C4'-P energy: -7.265 tors. eta vs tors. theta energy: -21.529 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: 4 ===================================== Write number: 412 Temperature: 1.200000 Total energy: -191.467214 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -191.467214 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -191.672314 (E_RNA) where: Base-Base interactions energy: -122.175 where: short stacking energy: -57.423 Base-Backbone interact. energy: -0.426 local terms energy: -69.071017 where: bonds (distance) C4'-P energy: -17.190 bonds (distance) P-C4' energy: -10.273 flat angles C4'-P-C4' energy: -15.429 flat angles P-C4'-P energy: -9.278 tors. eta vs tors. theta energy: -16.901 Dist. restrs. and SS energy: 0.205 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 412 Temperature: 1.250000 Total energy: -173.496811 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -173.496811 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -173.594096 (E_RNA) where: Base-Base interactions energy: -113.811 where: short stacking energy: -54.161 Base-Backbone interact. energy: -1.450 local terms energy: -58.332602 where: bonds (distance) C4'-P energy: -13.253 bonds (distance) P-C4' energy: -11.089 flat angles C4'-P-C4' energy: -14.549 flat angles P-C4'-P energy: -7.535 tors. eta vs tors. theta energy: -11.906 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: 9, replica: 3 ===================================== Write number: 412 Temperature: 1.300000 Total energy: -161.292051 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -161.292051 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -162.046529 (E_RNA) where: Base-Base interactions energy: -104.880 where: short stacking energy: -47.866 Base-Backbone interact. energy: -0.451 local terms energy: -56.715313 where: bonds (distance) C4'-P energy: -11.966 bonds (distance) P-C4' energy: -14.670 flat angles C4'-P-C4' energy: -15.953 flat angles P-C4'-P energy: -7.869 tors. eta vs tors. theta energy: -6.257 Dist. restrs. and SS energy: 0.754 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 412 Temperature: 1.350000 Total energy: -148.031103 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -148.031103 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -148.068611 (E_RNA) where: Base-Base interactions energy: -93.142 where: short stacking energy: -36.814 Base-Backbone interact. energy: -1.137 local terms energy: -53.789978 where: bonds (distance) C4'-P energy: -12.170 bonds (distance) P-C4' energy: -13.198 flat angles C4'-P-C4' energy: -13.302 flat angles P-C4'-P energy: -9.092 tors. eta vs tors. theta energy: -6.028 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: 1, replica: 8 ===================================== Write number: 413 Temperature: 0.900000 Total energy: -251.519391 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -251.519391 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -251.618311 (E_RNA) where: Base-Base interactions energy: -164.802 where: short stacking energy: -74.716 Base-Backbone interact. energy: -2.334 local terms energy: -84.482041 where: bonds (distance) C4'-P energy: -16.456 bonds (distance) P-C4' energy: -18.454 flat angles C4'-P-C4' energy: -14.214 flat angles P-C4'-P energy: -14.378 tors. eta vs tors. theta energy: -20.980 Dist. restrs. and SS energy: 0.099 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 413 Temperature: 0.950000 Total energy: -241.669594 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -241.669594 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -242.045774 (E_RNA) where: Base-Base interactions energy: -160.135 where: short stacking energy: -64.582 Base-Backbone interact. energy: -1.364 local terms energy: -80.546694 where: bonds (distance) C4'-P energy: -13.137 bonds (distance) P-C4' energy: -16.321 flat angles C4'-P-C4' energy: -18.894 flat angles P-C4'-P energy: -11.193 tors. eta vs tors. theta energy: -21.001 Dist. restrs. and SS energy: 0.376 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 413 Temperature: 1.000000 Total energy: -244.253922 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -244.253922 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -244.587845 (E_RNA) where: Base-Base interactions energy: -163.304 where: short stacking energy: -69.827 Base-Backbone interact. energy: -0.823 local terms energy: -80.460585 where: bonds (distance) C4'-P energy: -13.878 bonds (distance) P-C4' energy: -14.055 flat angles C4'-P-C4' energy: -16.520 flat angles P-C4'-P energy: -12.781 tors. eta vs tors. theta energy: -23.226 Dist. restrs. and SS energy: 0.334 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 413 Temperature: 1.050000 Total energy: -201.818066 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -201.818066 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -201.823737 (E_RNA) where: Base-Base interactions energy: -131.228 where: short stacking energy: -58.583 Base-Backbone interact. energy: -0.044 local terms energy: -70.551560 where: bonds (distance) C4'-P energy: -13.674 bonds (distance) P-C4' energy: -15.554 flat angles C4'-P-C4' energy: -17.097 flat angles P-C4'-P energy: -10.140 tors. eta vs tors. theta energy: -14.087 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: 10 ===================================== Write number: 413 Temperature: 1.100000 Total energy: -224.490775 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -224.490775 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -224.899735 (E_RNA) where: Base-Base interactions energy: -151.252 where: short stacking energy: -68.124 Base-Backbone interact. energy: -0.180 local terms energy: -73.467264 where: bonds (distance) C4'-P energy: -12.001 bonds (distance) P-C4' energy: -13.541 flat angles C4'-P-C4' energy: -15.492 flat angles P-C4'-P energy: -13.461 tors. eta vs tors. theta energy: -18.972 Dist. restrs. and SS energy: 0.409 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 413 Temperature: 1.150000 Total energy: -202.036301 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -202.036301 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -202.344940 (E_RNA) where: Base-Base interactions energy: -133.812 where: short stacking energy: -64.170 Base-Backbone interact. energy: -0.087 local terms energy: -68.445789 where: bonds (distance) C4'-P energy: -15.713 bonds (distance) P-C4' energy: -11.458 flat angles C4'-P-C4' energy: -17.271 flat angles P-C4'-P energy: -9.182 tors. eta vs tors. theta energy: -14.822 Dist. restrs. and SS energy: 0.309 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 413 Temperature: 1.200000 Total energy: -188.321376 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -188.321376 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -188.826607 (E_RNA) where: Base-Base interactions energy: -122.130 where: short stacking energy: -65.418 Base-Backbone interact. energy: -0.168 local terms energy: -66.529404 where: bonds (distance) C4'-P energy: -10.159 bonds (distance) P-C4' energy: -17.249 flat angles C4'-P-C4' energy: -17.646 flat angles P-C4'-P energy: -6.571 tors. eta vs tors. theta energy: -14.905 Dist. restrs. and SS energy: 0.505 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 413 Temperature: 1.250000 Total energy: -162.177730 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -162.177730 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -162.263064 (E_RNA) where: Base-Base interactions energy: -99.289 where: short stacking energy: -44.157 Base-Backbone interact. energy: -0.080 local terms energy: -62.894395 where: bonds (distance) C4'-P energy: -15.915 bonds (distance) P-C4' energy: -16.840 flat angles C4'-P-C4' energy: -15.720 flat angles P-C4'-P energy: -9.015 tors. eta vs tors. theta energy: -5.405 Dist. restrs. and SS energy: 0.085 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 413 Temperature: 1.300000 Total energy: -157.297402 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -157.297402 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -157.325362 (E_RNA) where: Base-Base interactions energy: -93.642 where: short stacking energy: -42.872 Base-Backbone interact. energy: -0.117 local terms energy: -63.566740 where: bonds (distance) C4'-P energy: -14.234 bonds (distance) P-C4' energy: -14.443 flat angles C4'-P-C4' energy: -13.457 flat angles P-C4'-P energy: -10.024 tors. eta vs tors. theta energy: -11.408 Dist. restrs. and SS energy: 0.028 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 413 Temperature: 1.350000 Total energy: -143.527110 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -143.527110 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -148.348698 (E_RNA) where: Base-Base interactions energy: -93.484 where: short stacking energy: -37.501 Base-Backbone interact. energy: -0.140 local terms energy: -54.724829 where: bonds (distance) C4'-P energy: -13.935 bonds (distance) P-C4' energy: -11.275 flat angles C4'-P-C4' energy: -12.854 flat angles P-C4'-P energy: -11.080 tors. eta vs tors. theta energy: -5.582 Dist. restrs. and SS energy: 4.822 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 414 Temperature: 0.900000 Total energy: -242.608851 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -242.608851 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -242.861666 (E_RNA) where: Base-Base interactions energy: -156.726 where: short stacking energy: -71.060 Base-Backbone interact. energy: -0.108 local terms energy: -86.027924 where: bonds (distance) C4'-P energy: -18.796 bonds (distance) P-C4' energy: -16.046 flat angles C4'-P-C4' energy: -17.969 flat angles P-C4'-P energy: -14.406 tors. eta vs tors. theta energy: -18.811 Dist. restrs. and SS energy: 0.253 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 414 Temperature: 0.950000 Total energy: -241.258952 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -241.258952 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -241.606651 (E_RNA) where: Base-Base interactions energy: -170.781 where: short stacking energy: -66.224 Base-Backbone interact. energy: -0.071 local terms energy: -70.755502 where: bonds (distance) C4'-P energy: -13.674 bonds (distance) P-C4' energy: -15.903 flat angles C4'-P-C4' energy: -11.328 flat angles P-C4'-P energy: -12.077 tors. eta vs tors. theta energy: -17.773 Dist. restrs. and SS energy: 0.348 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 414 Temperature: 1.000000 Total energy: -225.713829 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -225.713829 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -225.852798 (E_RNA) where: Base-Base interactions energy: -144.960 where: short stacking energy: -63.405 Base-Backbone interact. energy: -0.072 local terms energy: -80.821261 where: bonds (distance) C4'-P energy: -9.974 bonds (distance) P-C4' energy: -18.530 flat angles C4'-P-C4' energy: -16.020 flat angles P-C4'-P energy: -14.848 tors. eta vs tors. theta energy: -21.449 Dist. restrs. and SS energy: 0.139 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 414 Temperature: 1.050000 Total energy: -211.430146 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -211.430146 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -211.461113 (E_RNA) where: Base-Base interactions energy: -137.282 where: short stacking energy: -71.099 Base-Backbone interact. energy: -1.590 local terms energy: -72.588533 where: bonds (distance) C4'-P energy: -11.968 bonds (distance) P-C4' energy: -12.062 flat angles C4'-P-C4' energy: -16.836 flat angles P-C4'-P energy: -12.260 tors. eta vs tors. theta energy: -19.462 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: 4 ===================================== Write number: 414 Temperature: 1.100000 Total energy: -226.828055 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -226.828055 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -227.558916 (E_RNA) where: Base-Base interactions energy: -151.974 where: short stacking energy: -67.923 Base-Backbone interact. energy: -0.023 local terms energy: -75.562032 where: bonds (distance) C4'-P energy: -16.179 bonds (distance) P-C4' energy: -13.973 flat angles C4'-P-C4' energy: -15.425 flat angles P-C4'-P energy: -9.421 tors. eta vs tors. theta energy: -20.565 Dist. restrs. and SS energy: 0.731 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 414 Temperature: 1.150000 Total energy: -211.816935 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -211.816935 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -212.059777 (E_RNA) where: Base-Base interactions energy: -142.825 where: short stacking energy: -60.591 Base-Backbone interact. energy: -0.203 local terms energy: -69.031247 where: bonds (distance) C4'-P energy: -13.092 bonds (distance) P-C4' energy: -13.469 flat angles C4'-P-C4' energy: -15.703 flat angles P-C4'-P energy: -7.793 tors. eta vs tors. theta energy: -18.974 Dist. restrs. and SS energy: 0.243 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 414 Temperature: 1.200000 Total energy: -186.695704 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -186.695704 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -186.750652 (E_RNA) where: Base-Base interactions energy: -128.892 where: short stacking energy: -61.282 Base-Backbone interact. energy: -0.162 local terms energy: -57.696648 where: bonds (distance) C4'-P energy: -12.992 bonds (distance) P-C4' energy: -17.907 flat angles C4'-P-C4' energy: -7.161 flat angles P-C4'-P energy: -4.269 tors. eta vs tors. theta energy: -15.367 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: 8, replica: 3 ===================================== Write number: 414 Temperature: 1.250000 Total energy: -158.281854 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -158.281854 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -158.328529 (E_RNA) where: Base-Base interactions energy: -100.101 where: short stacking energy: -38.700 Base-Backbone interact. energy: -0.065 local terms energy: -58.162118 where: bonds (distance) C4'-P energy: -13.435 bonds (distance) P-C4' energy: -18.725 flat angles C4'-P-C4' energy: -15.751 flat angles P-C4'-P energy: -6.738 tors. eta vs tors. theta energy: -3.513 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: 5 ===================================== Write number: 414 Temperature: 1.300000 Total energy: -180.293045 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -180.293045 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -180.297004 (E_RNA) where: Base-Base interactions energy: -114.837 where: short stacking energy: -53.810 Base-Backbone interact. energy: -2.017 local terms energy: -63.442208 where: bonds (distance) C4'-P energy: -10.403 bonds (distance) P-C4' energy: -14.872 flat angles C4'-P-C4' energy: -15.239 flat angles P-C4'-P energy: -12.067 tors. eta vs tors. theta energy: -10.861 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: 7 ===================================== Write number: 414 Temperature: 1.350000 Total energy: -153.484264 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -153.484264 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -153.540248 (E_RNA) where: Base-Base interactions energy: -95.214 where: short stacking energy: -48.150 Base-Backbone interact. energy: -0.202 local terms energy: -58.124294 where: bonds (distance) C4'-P energy: -10.664 bonds (distance) P-C4' energy: -12.884 flat angles C4'-P-C4' energy: -11.789 flat angles P-C4'-P energy: -11.655 tors. eta vs tors. theta energy: -11.132 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: 6 ===================================== Write number: 415 Temperature: 0.900000 Total energy: -236.219668 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -236.219668 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -236.278984 (E_RNA) where: Base-Base interactions energy: -159.627 where: short stacking energy: -64.479 Base-Backbone interact. energy: -0.455 local terms energy: -76.196586 where: bonds (distance) C4'-P energy: -14.130 bonds (distance) P-C4' energy: -16.751 flat angles C4'-P-C4' energy: -15.979 flat angles P-C4'-P energy: -10.997 tors. eta vs tors. theta energy: -18.339 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: 2, replica: 8 ===================================== Write number: 415 Temperature: 0.950000 Total energy: -235.167370 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -235.167370 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -235.177787 (E_RNA) where: Base-Base interactions energy: -155.227 where: short stacking energy: -64.179 Base-Backbone interact. energy: -0.253 local terms energy: -79.698127 where: bonds (distance) C4'-P energy: -17.186 bonds (distance) P-C4' energy: -19.806 flat angles C4'-P-C4' energy: -14.056 flat angles P-C4'-P energy: -9.903 tors. eta vs tors. theta energy: -18.747 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: 9 ===================================== Write number: 415 Temperature: 1.000000 Total energy: -229.727746 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -229.727746 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -229.762472 (E_RNA) where: Base-Base interactions energy: -149.315 where: short stacking energy: -77.580 Base-Backbone interact. energy: -0.428 local terms energy: -80.019921 where: bonds (distance) C4'-P energy: -14.590 bonds (distance) P-C4' energy: -15.917 flat angles C4'-P-C4' energy: -16.011 flat angles P-C4'-P energy: -7.387 tors. eta vs tors. theta energy: -26.116 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: 415 Temperature: 1.050000 Total energy: -226.350828 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -226.350828 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -226.545311 (E_RNA) where: Base-Base interactions energy: -151.646 where: short stacking energy: -63.814 Base-Backbone interact. energy: -0.429 local terms energy: -74.470479 where: bonds (distance) C4'-P energy: -11.878 bonds (distance) P-C4' energy: -15.564 flat angles C4'-P-C4' energy: -18.150 flat angles P-C4'-P energy: -10.042 tors. eta vs tors. theta energy: -18.836 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: 5, replica: 2 ===================================== Write number: 415 Temperature: 1.100000 Total energy: -214.362972 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -214.362972 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -214.520849 (E_RNA) where: Base-Base interactions energy: -140.312 where: short stacking energy: -72.236 Base-Backbone interact. energy: -1.386 local terms energy: -72.823118 where: bonds (distance) C4'-P energy: -13.461 bonds (distance) P-C4' energy: -14.656 flat angles C4'-P-C4' energy: -15.799 flat angles P-C4'-P energy: -9.010 tors. eta vs tors. theta energy: -19.898 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: 1 ===================================== Write number: 415 Temperature: 1.150000 Total energy: -195.153676 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -195.153676 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -195.207231 (E_RNA) where: Base-Base interactions energy: -127.543 where: short stacking energy: -61.332 Base-Backbone interact. energy: -0.261 local terms energy: -67.402605 where: bonds (distance) C4'-P energy: -14.251 bonds (distance) P-C4' energy: -13.269 flat angles C4'-P-C4' energy: -15.855 flat angles P-C4'-P energy: -4.234 tors. eta vs tors. theta energy: -19.793 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: 10 ===================================== Write number: 415 Temperature: 1.200000 Total energy: -209.132786 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -209.132786 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -209.571799 (E_RNA) where: Base-Base interactions energy: -145.919 where: short stacking energy: -64.116 Base-Backbone interact. energy: -0.180 local terms energy: -63.472400 where: bonds (distance) C4'-P energy: -9.656 bonds (distance) P-C4' energy: -14.156 flat angles C4'-P-C4' energy: -14.004 flat angles P-C4'-P energy: -8.317 tors. eta vs tors. theta energy: -17.340 Dist. restrs. and SS energy: 0.439 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 415 Temperature: 1.250000 Total energy: -179.732392 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -179.732392 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -179.778924 (E_RNA) where: Base-Base interactions energy: -110.905 where: short stacking energy: -49.032 Base-Backbone interact. energy: -0.671 local terms energy: -68.203067 where: bonds (distance) C4'-P energy: -15.819 bonds (distance) P-C4' energy: -17.799 flat angles C4'-P-C4' energy: -13.417 flat angles P-C4'-P energy: -7.329 tors. eta vs tors. theta energy: -13.839 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: 3 ===================================== Write number: 415 Temperature: 1.300000 Total energy: -162.199438 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -162.199438 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -162.418014 (E_RNA) where: Base-Base interactions energy: -100.341 where: short stacking energy: -48.065 Base-Backbone interact. energy: -0.240 local terms energy: -61.837662 where: bonds (distance) C4'-P energy: -11.193 bonds (distance) P-C4' energy: -18.397 flat angles C4'-P-C4' energy: -10.789 flat angles P-C4'-P energy: -9.204 tors. eta vs tors. theta energy: -12.255 Dist. restrs. and SS energy: 0.219 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 415 Temperature: 1.350000 Total energy: -162.979109 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -162.979109 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -162.996488 (E_RNA) where: Base-Base interactions energy: -100.139 where: short stacking energy: -39.334 Base-Backbone interact. energy: -0.370 local terms energy: -62.486987 where: bonds (distance) C4'-P energy: -14.279 bonds (distance) P-C4' energy: -17.501 flat angles C4'-P-C4' energy: -10.705 flat angles P-C4'-P energy: -10.818 tors. eta vs tors. theta energy: -9.183 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: 8 ===================================== Write number: 416 Temperature: 0.900000 Total energy: -240.884235 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -240.884235 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -241.282682 (E_RNA) where: Base-Base interactions energy: -162.294 where: short stacking energy: -74.817 Base-Backbone interact. energy: -2.535 local terms energy: -76.454552 where: bonds (distance) C4'-P energy: -14.354 bonds (distance) P-C4' energy: -12.580 flat angles C4'-P-C4' energy: -19.353 flat angles P-C4'-P energy: -10.557 tors. eta vs tors. theta energy: -19.611 Dist. restrs. and SS energy: 0.398 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 416 Temperature: 0.950000 Total energy: -243.500790 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -243.500790 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -243.706981 (E_RNA) where: Base-Base interactions energy: -158.570 where: short stacking energy: -72.187 Base-Backbone interact. energy: -0.333 local terms energy: -84.804091 where: bonds (distance) C4'-P energy: -16.341 bonds (distance) P-C4' energy: -17.041 flat angles C4'-P-C4' energy: -16.204 flat angles P-C4'-P energy: -13.019 tors. eta vs tors. theta energy: -22.199 Dist. restrs. and SS energy: 0.206 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 416 Temperature: 1.000000 Total energy: -237.376128 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -237.376128 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -237.420927 (E_RNA) where: Base-Base interactions energy: -148.680 where: short stacking energy: -72.437 Base-Backbone interact. energy: -3.155 local terms energy: -85.585468 where: bonds (distance) C4'-P energy: -15.270 bonds (distance) P-C4' energy: -14.706 flat angles C4'-P-C4' energy: -15.937 flat angles P-C4'-P energy: -15.400 tors. eta vs tors. theta energy: -24.272 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: 9 ===================================== Write number: 416 Temperature: 1.050000 Total energy: -220.945081 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -220.945081 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -220.957960 (E_RNA) where: Base-Base interactions energy: -137.393 where: short stacking energy: -81.799 Base-Backbone interact. energy: -0.069 local terms energy: -83.495799 where: bonds (distance) C4'-P energy: -14.636 bonds (distance) P-C4' energy: -14.451 flat angles C4'-P-C4' energy: -18.386 flat angles P-C4'-P energy: -11.960 tors. eta vs tors. theta energy: -24.063 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: 5, replica: 1 ===================================== Write number: 416 Temperature: 1.100000 Total energy: -195.506498 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -195.506498 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -195.568842 (E_RNA) where: Base-Base interactions energy: -128.970 where: short stacking energy: -63.435 Base-Backbone interact. energy: 0.408 local terms energy: -67.007454 where: bonds (distance) C4'-P energy: -13.987 bonds (distance) P-C4' energy: -12.273 flat angles C4'-P-C4' energy: -14.493 flat angles P-C4'-P energy: -10.436 tors. eta vs tors. theta energy: -15.818 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: 2 ===================================== Write number: 416 Temperature: 1.150000 Total energy: -210.382818 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -210.382818 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -210.567564 (E_RNA) where: Base-Base interactions energy: -139.918 where: short stacking energy: -56.789 Base-Backbone interact. energy: -0.950 local terms energy: -69.699536 where: bonds (distance) C4'-P energy: -14.167 bonds (distance) P-C4' energy: -15.110 flat angles C4'-P-C4' energy: -14.178 flat angles P-C4'-P energy: -9.055 tors. eta vs tors. theta energy: -17.191 Dist. restrs. and SS energy: 0.185 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 416 Temperature: 1.200000 Total energy: -200.281580 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -200.281580 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -200.657935 (E_RNA) where: Base-Base interactions energy: -138.654 where: short stacking energy: -60.302 Base-Backbone interact. energy: -0.004 local terms energy: -61.999716 where: bonds (distance) C4'-P energy: -15.438 bonds (distance) P-C4' energy: -7.699 flat angles C4'-P-C4' energy: -15.673 flat angles P-C4'-P energy: -9.467 tors. eta vs tors. theta energy: -13.723 Dist. restrs. and SS energy: 0.376 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 416 Temperature: 1.250000 Total energy: -185.877108 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -185.877108 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -186.077267 (E_RNA) where: Base-Base interactions energy: -118.100 where: short stacking energy: -52.301 Base-Backbone interact. energy: -0.147 local terms energy: -67.829892 where: bonds (distance) C4'-P energy: -14.354 bonds (distance) P-C4' energy: -15.720 flat angles C4'-P-C4' energy: -15.526 flat angles P-C4'-P energy: -7.945 tors. eta vs tors. theta energy: -14.284 Dist. restrs. and SS energy: 0.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 416 Temperature: 1.300000 Total energy: -160.427586 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -160.427586 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -160.447165 (E_RNA) where: Base-Base interactions energy: -103.303 where: short stacking energy: -47.111 Base-Backbone interact. energy: -0.508 local terms energy: -56.635842 where: bonds (distance) C4'-P energy: -14.022 bonds (distance) P-C4' energy: -14.889 flat angles C4'-P-C4' energy: -10.710 flat angles P-C4'-P energy: -7.249 tors. eta vs tors. theta energy: -9.766 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: 10, replica: 7 ===================================== Write number: 416 Temperature: 1.350000 Total energy: -149.442677 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -149.442677 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -149.660008 (E_RNA) where: Base-Base interactions energy: -90.621 where: short stacking energy: -48.745 Base-Backbone interact. energy: -0.082 local terms energy: -58.956361 where: bonds (distance) C4'-P energy: -13.459 bonds (distance) P-C4' energy: -16.427 flat angles C4'-P-C4' energy: -12.599 flat angles P-C4'-P energy: -10.364 tors. eta vs tors. theta energy: -6.108 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: 8 ===================================== Write number: 417 Temperature: 0.900000 Total energy: -251.954027 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -251.954027 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -252.405048 (E_RNA) where: Base-Base interactions energy: -166.775 where: short stacking energy: -70.153 Base-Backbone interact. energy: -0.145 local terms energy: -85.484649 where: bonds (distance) C4'-P energy: -17.899 bonds (distance) P-C4' energy: -18.218 flat angles C4'-P-C4' energy: -17.333 flat angles P-C4'-P energy: -10.697 tors. eta vs tors. theta energy: -21.337 Dist. restrs. and SS energy: 0.451 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 417 Temperature: 0.950000 Total energy: -241.799034 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -241.799034 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -242.100685 (E_RNA) where: Base-Base interactions energy: -157.245 where: short stacking energy: -72.572 Base-Backbone interact. energy: -1.511 local terms energy: -83.344499 where: bonds (distance) C4'-P energy: -16.002 bonds (distance) P-C4' energy: -16.610 flat angles C4'-P-C4' energy: -17.796 flat angles P-C4'-P energy: -11.515 tors. eta vs tors. theta energy: -21.421 Dist. restrs. and SS energy: 0.302 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 417 Temperature: 1.000000 Total energy: -240.706034 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -240.706034 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -240.746785 (E_RNA) where: Base-Base interactions energy: -153.465 where: short stacking energy: -63.662 Base-Backbone interact. energy: -0.254 local terms energy: -87.027794 where: bonds (distance) C4'-P energy: -17.554 bonds (distance) P-C4' energy: -15.697 flat angles C4'-P-C4' energy: -17.836 flat angles P-C4'-P energy: -11.726 tors. eta vs tors. theta energy: -24.215 Dist. restrs. and SS energy: 0.041 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 417 Temperature: 1.050000 Total energy: -217.970550 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -217.970550 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -218.555477 (E_RNA) where: Base-Base interactions energy: -133.890 where: short stacking energy: -68.606 Base-Backbone interact. energy: -1.660 local terms energy: -83.005339 where: bonds (distance) C4'-P energy: -18.245 bonds (distance) P-C4' energy: -18.000 flat angles C4'-P-C4' energy: -14.680 flat angles P-C4'-P energy: -13.072 tors. eta vs tors. theta energy: -19.009 Dist. restrs. and SS energy: 0.585 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 417 Temperature: 1.100000 Total energy: -211.556008 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -211.556008 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -211.703609 (E_RNA) where: Base-Base interactions energy: -139.492 where: short stacking energy: -71.713 Base-Backbone interact. energy: -0.380 local terms energy: -71.832030 where: bonds (distance) C4'-P energy: -10.263 bonds (distance) P-C4' energy: -15.822 flat angles C4'-P-C4' energy: -16.557 flat angles P-C4'-P energy: -10.456 tors. eta vs tors. theta energy: -18.734 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: 6, replica: 2 ===================================== Write number: 417 Temperature: 1.150000 Total energy: -193.702443 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -193.702443 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -193.723120 (E_RNA) where: Base-Base interactions energy: -124.758 where: short stacking energy: -60.008 Base-Backbone interact. energy: -0.610 local terms energy: -68.355128 where: bonds (distance) C4'-P energy: -12.297 bonds (distance) P-C4' energy: -17.561 flat angles C4'-P-C4' energy: -15.484 flat angles P-C4'-P energy: -9.914 tors. eta vs tors. theta energy: -13.098 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: 10 ===================================== Write number: 417 Temperature: 1.200000 Total energy: -197.615416 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -197.615416 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -197.698965 (E_RNA) where: Base-Base interactions energy: -119.600 where: short stacking energy: -64.773 Base-Backbone interact. energy: -0.023 local terms energy: -78.075602 where: bonds (distance) C4'-P energy: -17.385 bonds (distance) P-C4' energy: -13.573 flat angles C4'-P-C4' energy: -17.154 flat angles P-C4'-P energy: -9.556 tors. eta vs tors. theta energy: -20.408 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: 8, replica: 5 ===================================== Write number: 417 Temperature: 1.250000 Total energy: -171.451614 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -171.451614 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -171.451614 (E_RNA) where: Base-Base interactions energy: -110.940 where: short stacking energy: -49.497 Base-Backbone interact. energy: -0.104 local terms energy: -60.407624 where: bonds (distance) C4'-P energy: -13.394 bonds (distance) P-C4' energy: -16.300 flat angles C4'-P-C4' energy: -7.661 flat angles P-C4'-P energy: -9.610 tors. eta vs tors. theta energy: -13.442 Dist. restrs. and SS energy: 0.000 (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: 417 Temperature: 1.300000 Total energy: -149.174501 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -149.174501 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -149.371595 (E_RNA) where: Base-Base interactions energy: -94.060 where: short stacking energy: -39.837 Base-Backbone interact. energy: 1.166 local terms energy: -56.477977 where: bonds (distance) C4'-P energy: -11.894 bonds (distance) P-C4' energy: -15.265 flat angles C4'-P-C4' energy: -10.264 flat angles P-C4'-P energy: -8.372 tors. eta vs tors. theta energy: -10.682 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: 7 ===================================== Write number: 417 Temperature: 1.350000 Total energy: -159.227173 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -159.227173 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -159.295183 (E_RNA) where: Base-Base interactions energy: -100.582 where: short stacking energy: -46.851 Base-Backbone interact. energy: -0.277 local terms energy: -58.435668 where: bonds (distance) C4'-P energy: -15.918 bonds (distance) P-C4' energy: -16.660 flat angles C4'-P-C4' energy: -13.971 flat angles P-C4'-P energy: -9.856 tors. eta vs tors. theta energy: -2.030 Dist. restrs. and SS energy: 0.068 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 418 Temperature: 0.900000 Total energy: -245.471020 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -245.471020 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -245.923945 (E_RNA) where: Base-Base interactions energy: -162.795 where: short stacking energy: -75.731 Base-Backbone interact. energy: -0.770 local terms energy: -82.358502 where: bonds (distance) C4'-P energy: -12.092 bonds (distance) P-C4' energy: -15.328 flat angles C4'-P-C4' energy: -16.100 flat angles P-C4'-P energy: -13.239 tors. eta vs tors. theta energy: -25.599 Dist. restrs. and SS energy: 0.453 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 418 Temperature: 0.950000 Total energy: -232.157601 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -232.157601 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -232.710530 (E_RNA) where: Base-Base interactions energy: -152.356 where: short stacking energy: -68.271 Base-Backbone interact. energy: -2.463 local terms energy: -77.890748 where: bonds (distance) C4'-P energy: -14.400 bonds (distance) P-C4' energy: -14.184 flat angles C4'-P-C4' energy: -15.230 flat angles P-C4'-P energy: -9.995 tors. eta vs tors. theta energy: -24.082 Dist. restrs. and SS energy: 0.553 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 418 Temperature: 1.000000 Total energy: -229.618267 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -229.618267 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -229.626191 (E_RNA) where: Base-Base interactions energy: -158.072 where: short stacking energy: -72.844 Base-Backbone interact. energy: -0.299 local terms energy: -71.255118 where: bonds (distance) C4'-P energy: -14.481 bonds (distance) P-C4' energy: -14.036 flat angles C4'-P-C4' energy: -14.785 flat angles P-C4'-P energy: -10.035 tors. eta vs tors. theta energy: -17.919 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: 9 ===================================== Write number: 418 Temperature: 1.050000 Total energy: -233.178801 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -233.178801 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -233.264501 (E_RNA) where: Base-Base interactions energy: -156.831 where: short stacking energy: -67.392 Base-Backbone interact. energy: 1.843 local terms energy: -78.276552 where: bonds (distance) C4'-P energy: -15.955 bonds (distance) P-C4' energy: -12.536 flat angles C4'-P-C4' energy: -17.303 flat angles P-C4'-P energy: -10.225 tors. eta vs tors. theta energy: -22.257 Dist. restrs. and SS energy: 0.086 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 418 Temperature: 1.100000 Total energy: -210.068584 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -210.068584 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -210.106366 (E_RNA) where: Base-Base interactions energy: -130.071 where: short stacking energy: -62.122 Base-Backbone interact. energy: -0.199 local terms energy: -79.835972 where: bonds (distance) C4'-P energy: -14.913 bonds (distance) P-C4' energy: -16.562 flat angles C4'-P-C4' energy: -17.315 flat angles P-C4'-P energy: -11.931 tors. eta vs tors. theta energy: -19.116 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: 1 ===================================== Write number: 418 Temperature: 1.150000 Total energy: -215.559738 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -215.559738 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -215.931218 (E_RNA) where: Base-Base interactions energy: -147.786 where: short stacking energy: -64.074 Base-Backbone interact. energy: -0.409 local terms energy: -67.736893 where: bonds (distance) C4'-P energy: -11.970 bonds (distance) P-C4' energy: -13.893 flat angles C4'-P-C4' energy: -14.239 flat angles P-C4'-P energy: -9.219 tors. eta vs tors. theta energy: -18.416 Dist. restrs. and SS energy: 0.371 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 418 Temperature: 1.200000 Total energy: -199.860118 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -199.860118 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -199.877367 (E_RNA) where: Base-Base interactions energy: -128.190 where: short stacking energy: -59.532 Base-Backbone interact. energy: -0.606 local terms energy: -71.081167 where: bonds (distance) C4'-P energy: -17.667 bonds (distance) P-C4' energy: -9.968 flat angles C4'-P-C4' energy: -13.588 flat angles P-C4'-P energy: -12.186 tors. eta vs tors. theta energy: -17.673 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: 418 Temperature: 1.250000 Total energy: -166.935496 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -166.935496 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -166.936849 (E_RNA) where: Base-Base interactions energy: -98.991 where: short stacking energy: -44.904 Base-Backbone interact. energy: -0.077 local terms energy: -67.868334 where: bonds (distance) C4'-P energy: -15.646 bonds (distance) P-C4' energy: -14.739 flat angles C4'-P-C4' energy: -15.413 flat angles P-C4'-P energy: -6.659 tors. eta vs tors. theta energy: -15.412 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: 7 ===================================== Write number: 418 Temperature: 1.300000 Total energy: -172.170215 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -172.170215 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -172.348391 (E_RNA) where: Base-Base interactions energy: -112.738 where: short stacking energy: -53.951 Base-Backbone interact. energy: -0.520 local terms energy: -59.090657 where: bonds (distance) C4'-P energy: -10.331 bonds (distance) P-C4' energy: -10.040 flat angles C4'-P-C4' energy: -16.977 flat angles P-C4'-P energy: -10.604 tors. eta vs tors. theta energy: -11.139 Dist. restrs. and SS energy: 0.178 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 418 Temperature: 1.350000 Total energy: -153.762640 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -153.762640 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -153.891828 (E_RNA) where: Base-Base interactions energy: -85.964 where: short stacking energy: -42.719 Base-Backbone interact. energy: 1.031 local terms energy: -68.958333 where: bonds (distance) C4'-P energy: -16.514 bonds (distance) P-C4' energy: -15.452 flat angles C4'-P-C4' energy: -15.045 flat angles P-C4'-P energy: -11.768 tors. eta vs tors. theta energy: -10.180 Dist. restrs. and SS energy: 0.129 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 419 Temperature: 0.900000 Total energy: -243.457738 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -243.457738 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -243.928747 (E_RNA) where: Base-Base interactions energy: -164.918 where: short stacking energy: -70.038 Base-Backbone interact. energy: -0.388 local terms energy: -78.622712 where: bonds (distance) C4'-P energy: -12.813 bonds (distance) P-C4' energy: -14.998 flat angles C4'-P-C4' energy: -18.182 flat angles P-C4'-P energy: -12.745 tors. eta vs tors. theta energy: -19.885 Dist. restrs. and SS energy: 0.471 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 419 Temperature: 0.950000 Total energy: -235.122309 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -235.122309 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -235.285956 (E_RNA) where: Base-Base interactions energy: -155.463 where: short stacking energy: -68.865 Base-Backbone interact. energy: -0.390 local terms energy: -79.433627 where: bonds (distance) C4'-P energy: -13.238 bonds (distance) P-C4' energy: -19.112 flat angles C4'-P-C4' energy: -16.228 flat angles P-C4'-P energy: -9.709 tors. eta vs tors. theta energy: -21.146 Dist. restrs. and SS energy: 0.164 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 419 Temperature: 1.000000 Total energy: -221.742316 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -221.742316 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -221.759310 (E_RNA) where: Base-Base interactions energy: -149.592 where: short stacking energy: -78.679 Base-Backbone interact. energy: -0.455 local terms energy: -71.711952 where: bonds (distance) C4'-P energy: -12.163 bonds (distance) P-C4' energy: -10.271 flat angles C4'-P-C4' energy: -18.282 flat angles P-C4'-P energy: -12.611 tors. eta vs tors. theta energy: -18.385 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: 4, replica: 2 ===================================== Write number: 419 Temperature: 1.050000 Total energy: -225.256582 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -225.256582 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -225.959072 (E_RNA) where: Base-Base interactions energy: -142.351 where: short stacking energy: -70.930 Base-Backbone interact. energy: -0.248 local terms energy: -83.360330 where: bonds (distance) C4'-P energy: -14.665 bonds (distance) P-C4' energy: -16.017 flat angles C4'-P-C4' energy: -16.011 flat angles P-C4'-P energy: -14.483 tors. eta vs tors. theta energy: -22.184 Dist. restrs. and SS energy: 0.702 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 419 Temperature: 1.100000 Total energy: -202.894517 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -202.894517 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -202.929254 (E_RNA) where: Base-Base interactions energy: -126.450 where: short stacking energy: -61.787 Base-Backbone interact. energy: -0.125 local terms energy: -76.353968 where: bonds (distance) C4'-P energy: -14.239 bonds (distance) P-C4' energy: -17.714 flat angles C4'-P-C4' energy: -15.566 flat angles P-C4'-P energy: -11.788 tors. eta vs tors. theta energy: -17.047 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: 1 ===================================== Write number: 419 Temperature: 1.150000 Total energy: -219.450008 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -219.450008 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -219.948787 (E_RNA) where: Base-Base interactions energy: -143.524 where: short stacking energy: -55.265 Base-Backbone interact. energy: -0.571 local terms energy: -75.853336 where: bonds (distance) C4'-P energy: -14.196 bonds (distance) P-C4' energy: -18.358 flat angles C4'-P-C4' energy: -16.001 flat angles P-C4'-P energy: -9.997 tors. eta vs tors. theta energy: -17.301 Dist. restrs. and SS energy: 0.499 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 419 Temperature: 1.200000 Total energy: -186.568617 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -186.568617 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -186.733511 (E_RNA) where: Base-Base interactions energy: -116.790 where: short stacking energy: -54.722 Base-Backbone interact. energy: -0.132 local terms energy: -69.811247 where: bonds (distance) C4'-P energy: -16.548 bonds (distance) P-C4' energy: -13.397 flat angles C4'-P-C4' energy: -17.780 flat angles P-C4'-P energy: -9.553 tors. eta vs tors. theta energy: -12.533 Dist. restrs. and SS energy: 0.165 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 419 Temperature: 1.250000 Total energy: -178.875801 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -178.875801 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -179.255881 (E_RNA) where: Base-Base interactions energy: -115.458 where: short stacking energy: -48.448 Base-Backbone interact. energy: -0.188 local terms energy: -63.610384 where: bonds (distance) C4'-P energy: -10.107 bonds (distance) P-C4' energy: -16.896 flat angles C4'-P-C4' energy: -15.303 flat angles P-C4'-P energy: -5.972 tors. eta vs tors. theta energy: -15.333 Dist. restrs. and SS energy: 0.380 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 419 Temperature: 1.300000 Total energy: -183.614908 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -183.614908 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -184.027589 (E_RNA) where: Base-Base interactions energy: -124.241 where: short stacking energy: -48.493 Base-Backbone interact. energy: -1.415 local terms energy: -58.372053 where: bonds (distance) C4'-P energy: -11.966 bonds (distance) P-C4' energy: -15.495 flat angles C4'-P-C4' energy: -12.227 flat angles P-C4'-P energy: -9.321 tors. eta vs tors. theta energy: -9.362 Dist. restrs. and SS energy: 0.413 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 419 Temperature: 1.350000 Total energy: -161.893147 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -161.893147 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -161.912114 (E_RNA) where: Base-Base interactions energy: -99.730 where: short stacking energy: -55.240 Base-Backbone interact. energy: -0.060 local terms energy: -62.121980 where: bonds (distance) C4'-P energy: -10.629 bonds (distance) P-C4' energy: -17.524 flat angles C4'-P-C4' energy: -13.122 flat angles P-C4'-P energy: -5.433 tors. eta vs tors. theta energy: -15.413 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: 4 ===================================== Write number: 420 Temperature: 0.900000 Total energy: -245.985720 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -245.985720 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -245.985720 (E_RNA) where: Base-Base interactions energy: -164.371 where: short stacking energy: -72.335 Base-Backbone interact. energy: -0.090 local terms energy: -81.524593 where: bonds (distance) C4'-P energy: -17.815 bonds (distance) P-C4' energy: -13.996 flat angles C4'-P-C4' energy: -16.381 flat angles P-C4'-P energy: -15.038 tors. eta vs tors. theta energy: -18.294 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: 2, replica: 8 ===================================== Write number: 420 Temperature: 0.950000 Total energy: -239.339061 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -239.339061 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -239.717585 (E_RNA) where: Base-Base interactions energy: -158.877 where: short stacking energy: -69.433 Base-Backbone interact. energy: -0.027 local terms energy: -80.813383 where: bonds (distance) C4'-P energy: -14.693 bonds (distance) P-C4' energy: -15.554 flat angles C4'-P-C4' energy: -18.265 flat angles P-C4'-P energy: -11.359 tors. eta vs tors. theta energy: -20.943 Dist. restrs. and SS energy: 0.379 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 420 Temperature: 1.000000 Total energy: -224.095490 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -224.095490 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -224.165954 (E_RNA) where: Base-Base interactions energy: -150.369 where: short stacking energy: -67.624 Base-Backbone interact. energy: -0.084 local terms energy: -73.712879 where: bonds (distance) C4'-P energy: -13.132 bonds (distance) P-C4' energy: -13.996 flat angles C4'-P-C4' energy: -15.851 flat angles P-C4'-P energy: -14.737 tors. eta vs tors. theta energy: -15.998 Dist. restrs. and SS energy: 0.070 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 420 Temperature: 1.050000 Total energy: -226.288016 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -226.288016 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -226.514400 (E_RNA) where: Base-Base interactions energy: -158.248 where: short stacking energy: -66.976 Base-Backbone interact. energy: 0.433 local terms energy: -68.699416 where: bonds (distance) C4'-P energy: -15.803 bonds (distance) P-C4' energy: -12.822 flat angles C4'-P-C4' energy: -14.021 flat angles P-C4'-P energy: -10.603 tors. eta vs tors. theta energy: -15.450 Dist. restrs. and SS energy: 0.226 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 420 Temperature: 1.100000 Total energy: -225.570880 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -225.570880 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -226.094012 (E_RNA) where: Base-Base interactions energy: -150.980 where: short stacking energy: -62.358 Base-Backbone interact. energy: -0.462 local terms energy: -74.652501 where: bonds (distance) C4'-P energy: -14.293 bonds (distance) P-C4' energy: -14.700 flat angles C4'-P-C4' energy: -16.315 flat angles P-C4'-P energy: -10.571 tors. eta vs tors. theta energy: -18.774 Dist. restrs. and SS energy: 0.523 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 420 Temperature: 1.150000 Total energy: -197.243488 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -197.243488 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -197.431027 (E_RNA) where: Base-Base interactions energy: -129.198 where: short stacking energy: -47.938 Base-Backbone interact. energy: -0.252 local terms energy: -67.981363 where: bonds (distance) C4'-P energy: -11.292 bonds (distance) P-C4' energy: -12.002 flat angles C4'-P-C4' energy: -16.176 flat angles P-C4'-P energy: -12.985 tors. eta vs tors. theta energy: -15.526 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: 7 ===================================== Write number: 420 Temperature: 1.200000 Total energy: -186.940258 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -186.940258 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -187.008813 (E_RNA) where: Base-Base interactions energy: -121.773 where: short stacking energy: -59.669 Base-Backbone interact. energy: -0.197 local terms energy: -65.038579 where: bonds (distance) C4'-P energy: -13.074 bonds (distance) P-C4' energy: -8.940 flat angles C4'-P-C4' energy: -18.070 flat angles P-C4'-P energy: -9.401 tors. eta vs tors. theta energy: -15.554 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: 8, replica: 10 ===================================== Write number: 420 Temperature: 1.250000 Total energy: -188.272056 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -188.272056 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -188.288297 (E_RNA) where: Base-Base interactions energy: -121.163 where: short stacking energy: -53.933 Base-Backbone interact. energy: -0.190 local terms energy: -66.935183 where: bonds (distance) C4'-P energy: -18.576 bonds (distance) P-C4' energy: -12.483 flat angles C4'-P-C4' energy: -13.591 flat angles P-C4'-P energy: -8.072 tors. eta vs tors. theta energy: -14.213 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: 3 ===================================== Write number: 420 Temperature: 1.300000 Total energy: -164.083758 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -164.083758 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -164.240056 (E_RNA) where: Base-Base interactions energy: -103.283 where: short stacking energy: -43.753 Base-Backbone interact. energy: -0.957 local terms energy: -60.000490 where: bonds (distance) C4'-P energy: -15.244 bonds (distance) P-C4' energy: -12.555 flat angles C4'-P-C4' energy: -13.193 flat angles P-C4'-P energy: -5.258 tors. eta vs tors. theta energy: -13.750 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: 10, replica: 5 ===================================== Write number: 420 Temperature: 1.350000 Total energy: -175.552461 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -175.552461 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -175.552461 (E_RNA) where: Base-Base interactions energy: -111.539 where: short stacking energy: -52.615 Base-Backbone interact. energy: -0.647 local terms energy: -63.366458 where: bonds (distance) C4'-P energy: -13.040 bonds (distance) P-C4' energy: -14.740 flat angles C4'-P-C4' energy: -13.106 flat angles P-C4'-P energy: -5.210 tors. eta vs tors. theta energy: -17.270 Dist. restrs. and SS energy: 0.000 (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: 4 ===================================== Write number: 421 Temperature: 0.900000 Total energy: -245.938943 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -245.938943 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -246.278638 (E_RNA) where: Base-Base interactions energy: -165.001 where: short stacking energy: -73.142 Base-Backbone interact. energy: -0.364 local terms energy: -80.913350 where: bonds (distance) C4'-P energy: -13.953 bonds (distance) P-C4' energy: -18.122 flat angles C4'-P-C4' energy: -18.717 flat angles P-C4'-P energy: -8.600 tors. eta vs tors. theta energy: -21.522 Dist. restrs. and SS energy: 0.340 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 421 Temperature: 0.950000 Total energy: -244.142357 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -244.142357 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -244.556196 (E_RNA) where: Base-Base interactions energy: -167.134 where: short stacking energy: -73.298 Base-Backbone interact. energy: -0.001 local terms energy: -77.420768 where: bonds (distance) C4'-P energy: -15.713 bonds (distance) P-C4' energy: -13.373 flat angles C4'-P-C4' energy: -17.968 flat angles P-C4'-P energy: -8.959 tors. eta vs tors. theta energy: -21.409 Dist. restrs. and SS energy: 0.414 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 421 Temperature: 1.000000 Total energy: -234.323234 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -234.323234 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -234.344604 (E_RNA) where: Base-Base interactions energy: -155.576 where: short stacking energy: -63.826 Base-Backbone interact. energy: -0.379 local terms energy: -78.389825 where: bonds (distance) C4'-P energy: -17.599 bonds (distance) P-C4' energy: -15.511 flat angles C4'-P-C4' energy: -16.035 flat angles P-C4'-P energy: -9.602 tors. eta vs tors. theta energy: -19.643 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: 2 ===================================== Write number: 421 Temperature: 1.050000 Total energy: -216.295479 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -216.295479 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -216.682877 (E_RNA) where: Base-Base interactions energy: -141.104 where: short stacking energy: -56.979 Base-Backbone interact. energy: -0.201 local terms energy: -75.377666 where: bonds (distance) C4'-P energy: -18.655 bonds (distance) P-C4' energy: -18.285 flat angles C4'-P-C4' energy: -14.582 flat angles P-C4'-P energy: -6.147 tors. eta vs tors. theta energy: -17.709 Dist. restrs. and SS energy: 0.387 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 421 Temperature: 1.100000 Total energy: -224.232990 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -224.232990 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -224.384731 (E_RNA) where: Base-Base interactions energy: -146.478 where: short stacking energy: -65.807 Base-Backbone interact. energy: -0.458 local terms energy: -77.449336 where: bonds (distance) C4'-P energy: -13.829 bonds (distance) P-C4' energy: -14.180 flat angles C4'-P-C4' energy: -15.652 flat angles P-C4'-P energy: -10.930 tors. eta vs tors. theta energy: -22.857 Dist. restrs. and SS energy: 0.152 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 421 Temperature: 1.150000 Total energy: -227.560461 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -227.560461 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -227.953112 (E_RNA) where: Base-Base interactions energy: -150.036 where: short stacking energy: -70.991 Base-Backbone interact. energy: -0.501 local terms energy: -77.416896 where: bonds (distance) C4'-P energy: -13.443 bonds (distance) P-C4' energy: -16.690 flat angles C4'-P-C4' energy: -14.927 flat angles P-C4'-P energy: -12.066 tors. eta vs tors. theta energy: -20.291 Dist. restrs. and SS energy: 0.393 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 421 Temperature: 1.200000 Total energy: -196.358523 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -196.358523 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -196.410594 (E_RNA) where: Base-Base interactions energy: -127.048 where: short stacking energy: -61.274 Base-Backbone interact. energy: -0.906 local terms energy: -68.456494 where: bonds (distance) C4'-P energy: -15.777 bonds (distance) P-C4' energy: -13.919 flat angles C4'-P-C4' energy: -16.649 flat angles P-C4'-P energy: -7.134 tors. eta vs tors. theta energy: -14.978 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: 3 ===================================== Write number: 421 Temperature: 1.250000 Total energy: -163.497045 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -163.497045 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -163.506186 (E_RNA) where: Base-Base interactions energy: -101.540 where: short stacking energy: -44.181 Base-Backbone interact. energy: -0.177 local terms energy: -61.789475 where: bonds (distance) C4'-P energy: -12.713 bonds (distance) P-C4' energy: -14.452 flat angles C4'-P-C4' energy: -14.123 flat angles P-C4'-P energy: -9.689 tors. eta vs tors. theta energy: -10.812 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: 10 ===================================== Write number: 421 Temperature: 1.300000 Total energy: -171.252906 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -171.252906 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -171.308654 (E_RNA) where: Base-Base interactions energy: -106.576 where: short stacking energy: -42.068 Base-Backbone interact. energy: -0.251 local terms energy: -64.480929 where: bonds (distance) C4'-P energy: -10.591 bonds (distance) P-C4' energy: -15.237 flat angles C4'-P-C4' energy: -17.553 flat angles P-C4'-P energy: -10.706 tors. eta vs tors. theta energy: -10.394 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: 5 ===================================== Write number: 421 Temperature: 1.350000 Total energy: -162.419084 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -162.419084 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -162.539619 (E_RNA) where: Base-Base interactions energy: -99.270 where: short stacking energy: -47.487 Base-Backbone interact. energy: -0.033 local terms energy: -63.236795 where: bonds (distance) C4'-P energy: -12.016 bonds (distance) P-C4' energy: -16.529 flat angles C4'-P-C4' energy: -13.359 flat angles P-C4'-P energy: -9.928 tors. eta vs tors. theta energy: -11.405 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: 1, replica: 8 ===================================== Write number: 422 Temperature: 0.900000 Total energy: -250.226977 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -250.226977 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -250.290158 (E_RNA) where: Base-Base interactions energy: -169.653 where: short stacking energy: -79.537 Base-Backbone interact. energy: -0.009 local terms energy: -80.627938 where: bonds (distance) C4'-P energy: -15.210 bonds (distance) P-C4' energy: -18.157 flat angles C4'-P-C4' energy: -15.736 flat angles P-C4'-P energy: -8.564 tors. eta vs tors. theta energy: -22.961 Dist. restrs. and SS energy: 0.063 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 422 Temperature: 0.950000 Total energy: -245.820486 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -245.820486 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -246.000808 (E_RNA) where: Base-Base interactions energy: -163.496 where: short stacking energy: -76.084 Base-Backbone interact. energy: -0.014 local terms energy: -82.490200 where: bonds (distance) C4'-P energy: -16.349 bonds (distance) P-C4' energy: -17.097 flat angles C4'-P-C4' energy: -16.467 flat angles P-C4'-P energy: -11.677 tors. eta vs tors. theta energy: -20.900 Dist. restrs. and SS energy: 0.180 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 422 Temperature: 1.000000 Total energy: -239.082974 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -239.082974 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -239.249426 (E_RNA) where: Base-Base interactions energy: -164.324 where: short stacking energy: -67.063 Base-Backbone interact. energy: -0.163 local terms energy: -74.763409 where: bonds (distance) C4'-P energy: -11.180 bonds (distance) P-C4' energy: -13.274 flat angles C4'-P-C4' energy: -19.582 flat angles P-C4'-P energy: -9.362 tors. eta vs tors. theta energy: -21.365 Dist. restrs. and SS energy: 0.166 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 422 Temperature: 1.050000 Total energy: -225.762907 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -225.762907 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -225.983498 (E_RNA) where: Base-Base interactions energy: -139.477 where: short stacking energy: -71.027 Base-Backbone interact. energy: 0.227 local terms energy: -86.734349 where: bonds (distance) C4'-P energy: -14.329 bonds (distance) P-C4' energy: -19.574 flat angles C4'-P-C4' energy: -17.125 flat angles P-C4'-P energy: -13.582 tors. eta vs tors. theta energy: -22.125 Dist. restrs. and SS energy: 0.221 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 422 Temperature: 1.100000 Total energy: -202.431783 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -202.431783 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -202.970538 (E_RNA) where: Base-Base interactions energy: -129.910 where: short stacking energy: -57.121 Base-Backbone interact. energy: -0.140 local terms energy: -72.920498 where: bonds (distance) C4'-P energy: -9.662 bonds (distance) P-C4' energy: -16.833 flat angles C4'-P-C4' energy: -16.987 flat angles P-C4'-P energy: -10.704 tors. eta vs tors. theta energy: -18.735 Dist. restrs. and SS energy: 0.539 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 422 Temperature: 1.150000 Total energy: -203.200780 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -203.200780 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -203.200780 (E_RNA) where: Base-Base interactions energy: -140.282 where: short stacking energy: -66.895 Base-Backbone interact. energy: 0.552 local terms energy: -63.471285 where: bonds (distance) C4'-P energy: -9.780 bonds (distance) P-C4' energy: -14.586 flat angles C4'-P-C4' energy: -12.468 flat angles P-C4'-P energy: -13.264 tors. eta vs tors. theta energy: -13.373 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 422 Temperature: 1.200000 Total energy: -186.210462 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -186.210462 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -186.217907 (E_RNA) where: Base-Base interactions energy: -122.185 where: short stacking energy: -60.245 Base-Backbone interact. energy: 0.005 local terms energy: -64.038140 where: bonds (distance) C4'-P energy: -15.997 bonds (distance) P-C4' energy: -12.679 flat angles C4'-P-C4' energy: -11.072 flat angles P-C4'-P energy: -10.632 tors. eta vs tors. theta energy: -13.658 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: 9 ===================================== Write number: 422 Temperature: 1.250000 Total energy: -163.753787 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -163.753787 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -163.756542 (E_RNA) where: Base-Base interactions energy: -98.932 where: short stacking energy: -46.380 Base-Backbone interact. energy: -0.020 local terms energy: -64.804235 where: bonds (distance) C4'-P energy: -13.182 bonds (distance) P-C4' energy: -13.489 flat angles C4'-P-C4' energy: -12.992 flat angles P-C4'-P energy: -12.467 tors. eta vs tors. theta energy: -12.675 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: 10 ===================================== Write number: 422 Temperature: 1.300000 Total energy: -180.757520 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -180.757520 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -180.826550 (E_RNA) where: Base-Base interactions energy: -122.800 where: short stacking energy: -60.642 Base-Backbone interact. energy: -0.176 local terms energy: -57.850483 where: bonds (distance) C4'-P energy: -9.211 bonds (distance) P-C4' energy: -12.309 flat angles C4'-P-C4' energy: -12.554 flat angles P-C4'-P energy: -11.274 tors. eta vs tors. theta energy: -12.503 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: 5 ===================================== Write number: 422 Temperature: 1.350000 Total energy: -158.452008 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -158.452008 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -158.647377 (E_RNA) where: Base-Base interactions energy: -102.730 where: short stacking energy: -43.792 Base-Backbone interact. energy: -0.098 local terms energy: -55.819031 where: bonds (distance) C4'-P energy: -15.795 bonds (distance) P-C4' energy: -17.688 flat angles C4'-P-C4' energy: -10.387 flat angles P-C4'-P energy: -2.452 tors. eta vs tors. theta energy: -9.498 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: 1, replica: 8 ===================================== Write number: 423 Temperature: 0.900000 Total energy: -243.962998 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -243.962998 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -244.298181 (E_RNA) where: Base-Base interactions energy: -160.676 where: short stacking energy: -76.311 Base-Backbone interact. energy: -0.808 local terms energy: -82.813987 where: bonds (distance) C4'-P energy: -15.214 bonds (distance) P-C4' energy: -13.945 flat angles C4'-P-C4' energy: -17.426 flat angles P-C4'-P energy: -12.675 tors. eta vs tors. theta energy: -23.554 Dist. restrs. and SS energy: 0.335 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 423 Temperature: 0.950000 Total energy: -231.781473 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -231.781473 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -232.053905 (E_RNA) where: Base-Base interactions energy: -152.156 where: short stacking energy: -68.831 Base-Backbone interact. energy: -0.344 local terms energy: -79.554572 where: bonds (distance) C4'-P energy: -13.281 bonds (distance) P-C4' energy: -16.009 flat angles C4'-P-C4' energy: -16.298 flat angles P-C4'-P energy: -11.904 tors. eta vs tors. theta energy: -22.063 Dist. restrs. and SS energy: 0.272 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 423 Temperature: 1.000000 Total energy: -234.992926 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -234.992926 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -235.068155 (E_RNA) where: Base-Base interactions energy: -159.253 where: short stacking energy: -63.782 Base-Backbone interact. energy: -0.844 local terms energy: -74.971143 where: bonds (distance) C4'-P energy: -11.655 bonds (distance) P-C4' energy: -16.586 flat angles C4'-P-C4' energy: -11.312 flat angles P-C4'-P energy: -12.828 tors. eta vs tors. theta energy: -22.590 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: 7 ===================================== Write number: 423 Temperature: 1.050000 Total energy: -232.546919 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -232.546919 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -232.644170 (E_RNA) where: Base-Base interactions energy: -160.111 where: short stacking energy: -68.645 Base-Backbone interact. energy: -0.587 local terms energy: -71.945899 where: bonds (distance) C4'-P energy: -16.332 bonds (distance) P-C4' energy: -14.059 flat angles C4'-P-C4' energy: -14.385 flat angles P-C4'-P energy: -7.401 tors. eta vs tors. theta energy: -19.768 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: 5, replica: 6 ===================================== Write number: 423 Temperature: 1.100000 Total energy: -208.606935 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -208.606935 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -208.606935 (E_RNA) where: Base-Base interactions energy: -138.027 where: short stacking energy: -70.267 Base-Backbone interact. energy: -0.001 local terms energy: -70.578539 where: bonds (distance) C4'-P energy: -4.279 bonds (distance) P-C4' energy: -17.266 flat angles C4'-P-C4' energy: -16.848 flat angles P-C4'-P energy: -11.685 tors. eta vs tors. theta energy: -20.501 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: 6, replica: 1 ===================================== Write number: 423 Temperature: 1.150000 Total energy: -211.736125 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -211.736125 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -212.127073 (E_RNA) where: Base-Base interactions energy: -141.426 where: short stacking energy: -61.902 Base-Backbone interact. energy: -0.058 local terms energy: -70.643102 where: bonds (distance) C4'-P energy: -11.352 bonds (distance) P-C4' energy: -16.786 flat angles C4'-P-C4' energy: -15.706 flat angles P-C4'-P energy: -10.422 tors. eta vs tors. theta energy: -16.377 Dist. restrs. and SS energy: 0.391 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 423 Temperature: 1.200000 Total energy: -199.540020 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -199.540020 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -199.654428 (E_RNA) where: Base-Base interactions energy: -130.971 where: short stacking energy: -67.978 Base-Backbone interact. energy: -0.158 local terms energy: -68.525046 where: bonds (distance) C4'-P energy: -16.664 bonds (distance) P-C4' energy: -14.083 flat angles C4'-P-C4' energy: -12.921 flat angles P-C4'-P energy: -4.830 tors. eta vs tors. theta energy: -20.029 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: 8, replica: 10 ===================================== Write number: 423 Temperature: 1.250000 Total energy: -164.175914 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -164.175914 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -164.187486 (E_RNA) where: Base-Base interactions energy: -98.215 where: short stacking energy: -50.841 Base-Backbone interact. energy: -0.308 local terms energy: -65.665292 where: bonds (distance) C4'-P energy: -13.244 bonds (distance) P-C4' energy: -17.041 flat angles C4'-P-C4' energy: -14.484 flat angles P-C4'-P energy: -8.343 tors. eta vs tors. theta energy: -12.554 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: 9 ===================================== Write number: 423 Temperature: 1.300000 Total energy: -175.740675 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -175.740675 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -175.852489 (E_RNA) where: Base-Base interactions energy: -111.078 where: short stacking energy: -50.543 Base-Backbone interact. energy: -0.746 local terms energy: -64.028539 where: bonds (distance) C4'-P energy: -15.066 bonds (distance) P-C4' energy: -14.920 flat angles C4'-P-C4' energy: -12.421 flat angles P-C4'-P energy: -13.124 tors. eta vs tors. theta energy: -8.497 Dist. restrs. and SS energy: 0.112 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 423 Temperature: 1.350000 Total energy: -174.613453 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -174.613453 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -174.700148 (E_RNA) where: Base-Base interactions energy: -112.177 where: short stacking energy: -51.407 Base-Backbone interact. energy: -0.094 local terms energy: -62.429494 where: bonds (distance) C4'-P energy: -12.561 bonds (distance) P-C4' energy: -14.307 flat angles C4'-P-C4' energy: -12.930 flat angles P-C4'-P energy: -4.785 tors. eta vs tors. theta energy: -17.847 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: 8 ===================================== Write number: 424 Temperature: 0.900000 Total energy: -243.011634 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -243.011634 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -243.386159 (E_RNA) where: Base-Base interactions energy: -160.868 where: short stacking energy: -64.142 Base-Backbone interact. energy: -0.737 local terms energy: -81.781368 where: bonds (distance) C4'-P energy: -16.862 bonds (distance) P-C4' energy: -19.131 flat angles C4'-P-C4' energy: -13.764 flat angles P-C4'-P energy: -13.666 tors. eta vs tors. theta energy: -18.358 Dist. restrs. and SS energy: 0.375 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 424 Temperature: 0.950000 Total energy: -240.015633 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -240.015633 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -240.495420 (E_RNA) where: Base-Base interactions energy: -158.770 where: short stacking energy: -68.228 Base-Backbone interact. energy: -1.054 local terms energy: -80.671015 where: bonds (distance) C4'-P energy: -13.369 bonds (distance) P-C4' energy: -17.831 flat angles C4'-P-C4' energy: -15.597 flat angles P-C4'-P energy: -13.585 tors. eta vs tors. theta energy: -20.290 Dist. restrs. and SS energy: 0.480 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 424 Temperature: 1.000000 Total energy: -236.090336 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -236.090336 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -236.090511 (E_RNA) where: Base-Base interactions energy: -151.892 where: short stacking energy: -71.539 Base-Backbone interact. energy: -0.471 local terms energy: -83.728047 where: bonds (distance) C4'-P energy: -15.853 bonds (distance) P-C4' energy: -16.205 flat angles C4'-P-C4' energy: -15.703 flat angles P-C4'-P energy: -13.462 tors. eta vs tors. theta energy: -22.505 Dist. restrs. and SS energy: 0.000 (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: 424 Temperature: 1.050000 Total energy: -227.697565 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -227.697565 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -228.077141 (E_RNA) where: Base-Base interactions energy: -151.218 where: short stacking energy: -68.805 Base-Backbone interact. energy: -0.097 local terms energy: -76.761526 where: bonds (distance) C4'-P energy: -16.690 bonds (distance) P-C4' energy: -13.801 flat angles C4'-P-C4' energy: -13.993 flat angles P-C4'-P energy: -11.895 tors. eta vs tors. theta energy: -20.383 Dist. restrs. and SS energy: 0.380 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 424 Temperature: 1.100000 Total energy: -221.294250 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -221.294250 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -221.327054 (E_RNA) where: Base-Base interactions energy: -148.515 where: short stacking energy: -69.316 Base-Backbone interact. energy: -0.035 local terms energy: -72.776387 where: bonds (distance) C4'-P energy: -12.297 bonds (distance) P-C4' energy: -16.702 flat angles C4'-P-C4' energy: -15.687 flat angles P-C4'-P energy: -9.291 tors. eta vs tors. theta energy: -18.799 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: 6, replica: 1 ===================================== Write number: 424 Temperature: 1.150000 Total energy: -205.288371 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -205.288371 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -205.307274 (E_RNA) where: Base-Base interactions energy: -132.756 where: short stacking energy: -70.509 Base-Backbone interact. energy: 1.549 local terms energy: -74.100378 where: bonds (distance) C4'-P energy: -18.344 bonds (distance) P-C4' energy: -11.877 flat angles C4'-P-C4' energy: -13.663 flat angles P-C4'-P energy: -12.328 tors. eta vs tors. theta energy: -17.889 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: 3 ===================================== Write number: 424 Temperature: 1.200000 Total energy: -187.171312 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -187.171312 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -187.890569 (E_RNA) where: Base-Base interactions energy: -122.600 where: short stacking energy: -56.216 Base-Backbone interact. energy: -0.224 local terms energy: -65.066846 where: bonds (distance) C4'-P energy: -13.526 bonds (distance) P-C4' energy: -16.654 flat angles C4'-P-C4' energy: -14.479 flat angles P-C4'-P energy: -8.860 tors. eta vs tors. theta energy: -11.549 Dist. restrs. and SS energy: 0.719 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 424 Temperature: 1.250000 Total energy: -170.149802 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -170.149802 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -170.311803 (E_RNA) where: Base-Base interactions energy: -109.712 where: short stacking energy: -49.788 Base-Backbone interact. energy: -0.118 local terms energy: -60.482642 where: bonds (distance) C4'-P energy: -15.270 bonds (distance) P-C4' energy: -11.631 flat angles C4'-P-C4' energy: -13.891 flat angles P-C4'-P energy: -10.797 tors. eta vs tors. theta energy: -8.894 Dist. restrs. and SS energy: 0.162 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 424 Temperature: 1.300000 Total energy: -201.290711 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -201.290711 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -201.537653 (E_RNA) where: Base-Base interactions energy: -125.946 where: short stacking energy: -58.938 Base-Backbone interact. energy: -0.130 local terms energy: -75.461068 where: bonds (distance) C4'-P energy: -13.149 bonds (distance) P-C4' energy: -16.028 flat angles C4'-P-C4' energy: -13.844 flat angles P-C4'-P energy: -14.637 tors. eta vs tors. theta energy: -17.803 Dist. restrs. and SS energy: 0.247 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 424 Temperature: 1.350000 Total energy: -155.269952 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -155.269952 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -155.306672 (E_RNA) where: Base-Base interactions energy: -94.953 where: short stacking energy: -44.200 Base-Backbone interact. energy: -0.057 local terms energy: -60.296338 where: bonds (distance) C4'-P energy: -13.494 bonds (distance) P-C4' energy: -13.244 flat angles C4'-P-C4' energy: -11.473 flat angles P-C4'-P energy: -8.497 tors. eta vs tors. theta energy: -13.588 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: 8 ===================================== Write number: 425 Temperature: 0.900000 Total energy: -242.589718 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -242.589718 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -242.747803 (E_RNA) where: Base-Base interactions energy: -164.013 where: short stacking energy: -71.739 Base-Backbone interact. energy: -0.001 local terms energy: -78.733878 where: bonds (distance) C4'-P energy: -15.214 bonds (distance) P-C4' energy: -18.033 flat angles C4'-P-C4' energy: -16.637 flat angles P-C4'-P energy: -7.426 tors. eta vs tors. theta energy: -21.423 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: 2, replica: 4 ===================================== Write number: 425 Temperature: 0.950000 Total energy: -235.537961 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -235.537961 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -235.737692 (E_RNA) where: Base-Base interactions energy: -151.953 where: short stacking energy: -58.643 Base-Backbone interact. energy: -1.639 local terms energy: -82.145713 where: bonds (distance) C4'-P energy: -14.996 bonds (distance) P-C4' energy: -17.086 flat angles C4'-P-C4' energy: -18.613 flat angles P-C4'-P energy: -9.636 tors. eta vs tors. theta energy: -21.815 Dist. restrs. and SS energy: 0.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 425 Temperature: 1.000000 Total energy: -228.760115 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -228.760115 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -229.454016 (E_RNA) where: Base-Base interactions energy: -160.025 where: short stacking energy: -77.065 Base-Backbone interact. energy: -0.303 local terms energy: -69.125699 where: bonds (distance) C4'-P energy: -13.480 bonds (distance) P-C4' energy: -17.521 flat angles C4'-P-C4' energy: -15.965 flat angles P-C4'-P energy: -4.442 tors. eta vs tors. theta energy: -17.718 Dist. restrs. and SS energy: 0.694 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 425 Temperature: 1.050000 Total energy: -212.559821 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -212.559821 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -213.036032 (E_RNA) where: Base-Base interactions energy: -137.122 where: short stacking energy: -59.528 Base-Backbone interact. energy: -0.050 local terms energy: -75.864265 where: bonds (distance) C4'-P energy: -15.787 bonds (distance) P-C4' energy: -15.733 flat angles C4'-P-C4' energy: -16.010 flat angles P-C4'-P energy: -12.334 tors. eta vs tors. theta energy: -16.000 Dist. restrs. and SS energy: 0.476 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 425 Temperature: 1.100000 Total energy: -205.230644 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -205.230644 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -205.607839 (E_RNA) where: Base-Base interactions energy: -138.156 where: short stacking energy: -60.075 Base-Backbone interact. energy: -0.965 local terms energy: -66.486800 where: bonds (distance) C4'-P energy: -13.155 bonds (distance) P-C4' energy: -13.072 flat angles C4'-P-C4' energy: -12.841 flat angles P-C4'-P energy: -9.935 tors. eta vs tors. theta energy: -17.484 Dist. restrs. and SS energy: 0.377 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 425 Temperature: 1.150000 Total energy: -199.971413 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -199.971413 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -199.982014 (E_RNA) where: Base-Base interactions energy: -127.009 where: short stacking energy: -58.378 Base-Backbone interact. energy: -0.237 local terms energy: -72.735911 where: bonds (distance) C4'-P energy: -13.086 bonds (distance) P-C4' energy: -16.615 flat angles C4'-P-C4' energy: -17.148 flat angles P-C4'-P energy: -11.379 tors. eta vs tors. theta energy: -14.508 Dist. restrs. and SS energy: 0.011 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 425 Temperature: 1.200000 Total energy: -193.042583 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -193.042583 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -193.104166 (E_RNA) where: Base-Base interactions energy: -130.128 where: short stacking energy: -56.674 Base-Backbone interact. energy: -0.027 local terms energy: -62.948736 where: bonds (distance) C4'-P energy: -15.198 bonds (distance) P-C4' energy: -12.537 flat angles C4'-P-C4' energy: -13.005 flat angles P-C4'-P energy: -6.635 tors. eta vs tors. theta energy: -15.574 Dist. restrs. and SS energy: 0.062 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 425 Temperature: 1.250000 Total energy: -196.646019 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -196.646019 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -197.240165 (E_RNA) where: Base-Base interactions energy: -125.336 where: short stacking energy: -63.098 Base-Backbone interact. energy: 1.529 local terms energy: -73.433052 where: bonds (distance) C4'-P energy: -13.113 bonds (distance) P-C4' energy: -16.114 flat angles C4'-P-C4' energy: -17.292 flat angles P-C4'-P energy: -6.473 tors. eta vs tors. theta energy: -20.441 Dist. restrs. and SS energy: 0.594 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 425 Temperature: 1.300000 Total energy: -159.615326 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -159.615326 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -159.822938 (E_RNA) where: Base-Base interactions energy: -102.870 where: short stacking energy: -36.871 Base-Backbone interact. energy: -0.489 local terms energy: -56.463833 where: bonds (distance) C4'-P energy: -5.673 bonds (distance) P-C4' energy: -17.771 flat angles C4'-P-C4' energy: -16.219 flat angles P-C4'-P energy: -7.963 tors. eta vs tors. theta energy: -8.838 Dist. restrs. and SS energy: 0.208 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 425 Temperature: 1.350000 Total energy: -150.457268 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -150.457268 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -150.508715 (E_RNA) where: Base-Base interactions energy: -100.122 where: short stacking energy: -40.728 Base-Backbone interact. energy: -0.067 local terms energy: -50.319597 where: bonds (distance) C4'-P energy: -12.315 bonds (distance) P-C4' energy: -9.424 flat angles C4'-P-C4' energy: -12.590 flat angles P-C4'-P energy: -9.333 tors. eta vs tors. theta energy: -6.658 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: 4 ===================================== Write number: 426 Temperature: 0.900000 Total energy: -239.576067 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -239.576067 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -240.159360 (E_RNA) where: Base-Base interactions energy: -160.217 where: short stacking energy: -67.881 Base-Backbone interact. energy: -0.117 local terms energy: -79.825861 where: bonds (distance) C4'-P energy: -14.804 bonds (distance) P-C4' energy: -15.673 flat angles C4'-P-C4' energy: -15.613 flat angles P-C4'-P energy: -12.345 tors. eta vs tors. theta energy: -21.390 Dist. restrs. and SS energy: 0.583 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 426 Temperature: 0.950000 Total energy: -226.900831 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -226.900831 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -226.918032 (E_RNA) where: Base-Base interactions energy: -150.621 where: short stacking energy: -70.950 Base-Backbone interact. energy: 0.463 local terms energy: -76.760481 where: bonds (distance) C4'-P energy: -12.656 bonds (distance) P-C4' energy: -16.362 flat angles C4'-P-C4' energy: -16.053 flat angles P-C4'-P energy: -11.267 tors. eta vs tors. theta energy: -20.423 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: 3, replica: 7 ===================================== Write number: 426 Temperature: 1.000000 Total energy: -236.921788 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -236.921788 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -237.173251 (E_RNA) where: Base-Base interactions energy: -160.830 where: short stacking energy: -71.392 Base-Backbone interact. energy: -2.378 local terms energy: -73.965724 where: bonds (distance) C4'-P energy: -16.048 bonds (distance) P-C4' energy: -16.405 flat angles C4'-P-C4' energy: -15.010 flat angles P-C4'-P energy: -7.379 tors. eta vs tors. theta energy: -19.124 Dist. restrs. and SS energy: 0.251 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 426 Temperature: 1.050000 Total energy: -221.387300 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -221.387300 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -221.756408 (E_RNA) where: Base-Base interactions energy: -153.018 where: short stacking energy: -67.930 Base-Backbone interact. energy: -0.012 local terms energy: -68.726451 where: bonds (distance) C4'-P energy: -14.281 bonds (distance) P-C4' energy: -14.635 flat angles C4'-P-C4' energy: -13.982 flat angles P-C4'-P energy: -8.519 tors. eta vs tors. theta energy: -17.310 Dist. restrs. and SS energy: 0.369 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 426 Temperature: 1.100000 Total energy: -197.165578 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -197.165578 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -197.383469 (E_RNA) where: Base-Base interactions energy: -128.289 where: short stacking energy: -61.980 Base-Backbone interact. energy: -0.625 local terms energy: -68.469845 where: bonds (distance) C4'-P energy: -12.254 bonds (distance) P-C4' energy: -15.191 flat angles C4'-P-C4' energy: -15.106 flat angles P-C4'-P energy: -11.165 tors. eta vs tors. theta energy: -14.753 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: 6, replica: 1 ===================================== Write number: 426 Temperature: 1.150000 Total energy: -192.465528 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -192.465528 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -192.821688 (E_RNA) where: Base-Base interactions energy: -127.049 where: short stacking energy: -52.074 Base-Backbone interact. energy: -3.030 local terms energy: -62.742764 where: bonds (distance) C4'-P energy: -16.122 bonds (distance) P-C4' energy: -11.566 flat angles C4'-P-C4' energy: -15.511 flat angles P-C4'-P energy: -9.478 tors. eta vs tors. theta energy: -10.065 Dist. restrs. and SS energy: 0.356 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 426 Temperature: 1.200000 Total energy: -189.636311 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -189.636311 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -189.682614 (E_RNA) where: Base-Base interactions energy: -124.350 where: short stacking energy: -59.204 Base-Backbone interact. energy: -0.695 local terms energy: -64.637929 where: bonds (distance) C4'-P energy: -15.641 bonds (distance) P-C4' energy: -14.798 flat angles C4'-P-C4' energy: -7.827 flat angles P-C4'-P energy: -9.563 tors. eta vs tors. theta energy: -16.809 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: 3 ===================================== Write number: 426 Temperature: 1.250000 Total energy: -201.636550 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -201.636550 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -202.076359 (E_RNA) where: Base-Base interactions energy: -124.566 where: short stacking energy: -65.954 Base-Backbone interact. energy: -0.580 local terms energy: -76.930077 where: bonds (distance) C4'-P energy: -16.913 bonds (distance) P-C4' energy: -12.685 flat angles C4'-P-C4' energy: -17.027 flat angles P-C4'-P energy: -11.372 tors. eta vs tors. theta energy: -18.933 Dist. restrs. and SS energy: 0.440 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 426 Temperature: 1.300000 Total energy: -174.651482 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -174.651482 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -174.857405 (E_RNA) where: Base-Base interactions energy: -116.899 where: short stacking energy: -65.217 Base-Backbone interact. energy: -0.087 local terms energy: -57.870980 where: bonds (distance) C4'-P energy: -11.792 bonds (distance) P-C4' energy: -10.729 flat angles C4'-P-C4' energy: -15.292 flat angles P-C4'-P energy: -2.376 tors. eta vs tors. theta energy: -17.682 Dist. restrs. and SS energy: 0.206 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 426 Temperature: 1.350000 Total energy: -162.072055 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -162.072055 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -162.118044 (E_RNA) where: Base-Base interactions energy: -98.412 where: short stacking energy: -46.716 Base-Backbone interact. energy: -0.020 local terms energy: -63.685251 where: bonds (distance) C4'-P energy: -13.005 bonds (distance) P-C4' energy: -13.567 flat angles C4'-P-C4' energy: -16.650 flat angles P-C4'-P energy: -3.236 tors. eta vs tors. theta energy: -17.227 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: 4 ===================================== Write number: 427 Temperature: 0.900000 Total energy: -243.149491 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -243.149491 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -243.186803 (E_RNA) where: Base-Base interactions energy: -165.706 where: short stacking energy: -70.777 Base-Backbone interact. energy: 0.320 local terms energy: -77.800673 where: bonds (distance) C4'-P energy: -13.658 bonds (distance) P-C4' energy: -11.439 flat angles C4'-P-C4' energy: -17.157 flat angles P-C4'-P energy: -11.702 tors. eta vs tors. theta energy: -23.846 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: 427 Temperature: 0.950000 Total energy: -237.700340 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -237.700340 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -237.700340 (E_RNA) where: Base-Base interactions energy: -155.769 where: short stacking energy: -70.959 Base-Backbone interact. energy: -0.202 local terms energy: -81.729294 where: bonds (distance) C4'-P energy: -16.684 bonds (distance) P-C4' energy: -14.791 flat angles C4'-P-C4' energy: -17.320 flat angles P-C4'-P energy: -11.409 tors. eta vs tors. theta energy: -21.525 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: 8 ===================================== Write number: 427 Temperature: 1.000000 Total energy: -222.778978 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -222.778978 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -222.838854 (E_RNA) where: Base-Base interactions energy: -141.664 where: short stacking energy: -63.435 Base-Backbone interact. energy: -0.030 local terms energy: -81.144101 where: bonds (distance) C4'-P energy: -12.543 bonds (distance) P-C4' energy: -18.383 flat angles C4'-P-C4' energy: -17.929 flat angles P-C4'-P energy: -13.036 tors. eta vs tors. theta energy: -19.253 Dist. restrs. and SS energy: 0.060 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 427 Temperature: 1.050000 Total energy: -208.972654 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -208.972654 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -209.005580 (E_RNA) where: Base-Base interactions energy: -138.615 where: short stacking energy: -62.065 Base-Backbone interact. energy: -2.203 local terms energy: -68.187919 where: bonds (distance) C4'-P energy: -8.704 bonds (distance) P-C4' energy: -11.245 flat angles C4'-P-C4' energy: -18.375 flat angles P-C4'-P energy: -12.890 tors. eta vs tors. theta energy: -16.974 Dist. restrs. and SS energy: 0.033 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 427 Temperature: 1.100000 Total energy: -190.293634 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -190.293634 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -190.356419 (E_RNA) where: Base-Base interactions energy: -118.482 where: short stacking energy: -54.066 Base-Backbone interact. energy: -0.060 local terms energy: -71.814351 where: bonds (distance) C4'-P energy: -16.324 bonds (distance) P-C4' energy: -15.240 flat angles C4'-P-C4' energy: -16.828 flat angles P-C4'-P energy: -9.093 tors. eta vs tors. theta energy: -14.330 Dist. restrs. and SS energy: 0.063 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 427 Temperature: 1.150000 Total energy: -198.837095 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -198.837095 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -199.043271 (E_RNA) where: Base-Base interactions energy: -128.708 where: short stacking energy: -63.713 Base-Backbone interact. energy: -0.254 local terms energy: -70.081840 where: bonds (distance) C4'-P energy: -12.185 bonds (distance) P-C4' energy: -13.401 flat angles C4'-P-C4' energy: -15.871 flat angles P-C4'-P energy: -11.789 tors. eta vs tors. theta energy: -16.836 Dist. restrs. and SS energy: 0.206 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 427 Temperature: 1.200000 Total energy: -169.266216 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -169.266216 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -169.471011 (E_RNA) where: Base-Base interactions energy: -115.852 where: short stacking energy: -55.913 Base-Backbone interact. energy: -0.236 local terms energy: -53.383775 where: bonds (distance) C4'-P energy: -13.999 bonds (distance) P-C4' energy: -14.277 flat angles C4'-P-C4' energy: -7.728 flat angles P-C4'-P energy: -8.797 tors. eta vs tors. theta energy: -8.583 Dist. restrs. and SS energy: 0.205 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 427 Temperature: 1.250000 Total energy: -205.795017 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -205.795017 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -205.841037 (E_RNA) where: Base-Base interactions energy: -146.320 where: short stacking energy: -56.666 Base-Backbone interact. energy: -0.296 local terms energy: -59.225301 where: bonds (distance) C4'-P energy: -10.663 bonds (distance) P-C4' energy: -10.650 flat angles C4'-P-C4' energy: -9.911 flat angles P-C4'-P energy: -9.638 tors. eta vs tors. theta energy: -18.364 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: 9 ===================================== Write number: 427 Temperature: 1.300000 Total energy: -149.612047 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -149.612047 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -149.668748 (E_RNA) where: Base-Base interactions energy: -94.699 where: short stacking energy: -36.940 Base-Backbone interact. energy: -0.546 local terms energy: -54.423762 where: bonds (distance) C4'-P energy: -14.303 bonds (distance) P-C4' energy: -15.582 flat angles C4'-P-C4' energy: -12.305 flat angles P-C4'-P energy: -7.090 tors. eta vs tors. theta energy: -5.143 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: 427 Temperature: 1.350000 Total energy: -150.594289 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -150.594289 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -151.210512 (E_RNA) where: Base-Base interactions energy: -99.443 where: short stacking energy: -48.081 Base-Backbone interact. energy: -0.134 local terms energy: -51.634432 where: bonds (distance) C4'-P energy: -9.589 bonds (distance) P-C4' energy: -6.611 flat angles C4'-P-C4' energy: -11.717 flat angles P-C4'-P energy: -10.924 tors. eta vs tors. theta energy: -12.793 Dist. restrs. and SS energy: 0.616 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 428 Temperature: 0.900000 Total energy: -232.360841 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -232.360841 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -232.360841 (E_RNA) where: Base-Base interactions energy: -160.560 where: short stacking energy: -73.688 Base-Backbone interact. energy: -0.335 local terms energy: -71.466287 where: bonds (distance) C4'-P energy: -11.633 bonds (distance) P-C4' energy: -16.145 flat angles C4'-P-C4' energy: -14.952 flat angles P-C4'-P energy: -10.998 tors. eta vs tors. theta energy: -17.738 Dist. restrs. and SS energy: 0.000 (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: 428 Temperature: 0.950000 Total energy: -227.632777 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -227.632777 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -227.869534 (E_RNA) where: Base-Base interactions energy: -140.763 where: short stacking energy: -63.081 Base-Backbone interact. energy: -0.172 local terms energy: -86.934320 where: bonds (distance) C4'-P energy: -16.698 bonds (distance) P-C4' energy: -14.811 flat angles C4'-P-C4' energy: -17.607 flat angles P-C4'-P energy: -12.895 tors. eta vs tors. theta energy: -24.923 Dist. restrs. and SS energy: 0.237 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 428 Temperature: 1.000000 Total energy: -229.140900 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -229.140900 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -229.154605 (E_RNA) where: Base-Base interactions energy: -141.698 where: short stacking energy: -72.299 Base-Backbone interact. energy: -0.062 local terms energy: -87.394687 where: bonds (distance) C4'-P energy: -15.581 bonds (distance) P-C4' energy: -17.704 flat angles C4'-P-C4' energy: -17.305 flat angles P-C4'-P energy: -13.427 tors. eta vs tors. theta energy: -23.377 Dist. restrs. and SS energy: 0.014 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 428 Temperature: 1.050000 Total energy: -208.921955 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -208.921955 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -209.095914 (E_RNA) where: Base-Base interactions energy: -138.269 where: short stacking energy: -64.394 Base-Backbone interact. energy: -0.004 local terms energy: -70.823407 where: bonds (distance) C4'-P energy: -9.651 bonds (distance) P-C4' energy: -16.527 flat angles C4'-P-C4' energy: -13.960 flat angles P-C4'-P energy: -9.852 tors. eta vs tors. theta energy: -20.833 Dist. restrs. and SS energy: 0.174 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 428 Temperature: 1.100000 Total energy: -220.890002 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -220.890002 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -220.913133 (E_RNA) where: Base-Base interactions energy: -146.623 where: short stacking energy: -59.325 Base-Backbone interact. energy: -0.182 local terms energy: -74.108268 where: bonds (distance) C4'-P energy: -15.343 bonds (distance) P-C4' energy: -14.178 flat angles C4'-P-C4' energy: -16.602 flat angles P-C4'-P energy: -11.614 tors. eta vs tors. theta energy: -16.371 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: 2 ===================================== Write number: 428 Temperature: 1.150000 Total energy: -200.749920 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -200.749920 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -200.860414 (E_RNA) where: Base-Base interactions energy: -131.810 where: short stacking energy: -65.768 Base-Backbone interact. energy: -0.051 local terms energy: -68.999824 where: bonds (distance) C4'-P energy: -16.921 bonds (distance) P-C4' energy: -11.237 flat angles C4'-P-C4' energy: -13.711 flat angles P-C4'-P energy: -8.660 tors. eta vs tors. theta energy: -18.471 Dist. restrs. and SS energy: 0.110 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 428 Temperature: 1.200000 Total energy: -196.697745 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -196.697745 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -196.755781 (E_RNA) where: Base-Base interactions energy: -134.777 where: short stacking energy: -59.347 Base-Backbone interact. energy: -0.623 local terms energy: -61.355741 where: bonds (distance) C4'-P energy: -13.845 bonds (distance) P-C4' energy: -13.166 flat angles C4'-P-C4' energy: -11.130 flat angles P-C4'-P energy: -5.468 tors. eta vs tors. theta energy: -17.747 Dist. restrs. and SS energy: 0.058 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 428 Temperature: 1.250000 Total energy: -167.758360 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -167.758360 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -167.981464 (E_RNA) where: Base-Base interactions energy: -110.339 where: short stacking energy: -59.088 Base-Backbone interact. energy: -0.074 local terms energy: -57.569103 where: bonds (distance) C4'-P energy: -16.325 bonds (distance) P-C4' energy: -11.434 flat angles C4'-P-C4' energy: -16.936 flat angles P-C4'-P energy: 0.533 tors. eta vs tors. theta energy: -13.408 Dist. restrs. and SS energy: 0.223 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 428 Temperature: 1.300000 Total energy: -150.164474 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -150.164474 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -150.451212 (E_RNA) where: Base-Base interactions energy: -89.847 where: short stacking energy: -44.797 Base-Backbone interact. energy: -0.569 local terms energy: -60.035175 where: bonds (distance) C4'-P energy: -13.294 bonds (distance) P-C4' energy: -15.127 flat angles C4'-P-C4' energy: -14.260 flat angles P-C4'-P energy: -10.398 tors. eta vs tors. theta energy: -6.956 Dist. restrs. and SS energy: 0.287 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 428 Temperature: 1.350000 Total energy: -150.050355 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -150.050355 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -150.057556 (E_RNA) where: Base-Base interactions energy: -90.916 where: short stacking energy: -41.676 Base-Backbone interact. energy: 0.313 local terms energy: -59.454608 where: bonds (distance) C4'-P energy: -9.796 bonds (distance) P-C4' energy: -12.516 flat angles C4'-P-C4' energy: -13.507 flat angles P-C4'-P energy: -12.177 tors. eta vs tors. theta energy: -11.458 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: 7 ===================================== Write number: 429 Temperature: 0.900000 Total energy: -244.620788 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -244.620788 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -244.771094 (E_RNA) where: Base-Base interactions energy: -160.706 where: short stacking energy: -77.507 Base-Backbone interact. energy: -0.090 local terms energy: -83.974713 where: bonds (distance) C4'-P energy: -14.822 bonds (distance) P-C4' energy: -16.262 flat angles C4'-P-C4' energy: -18.189 flat angles P-C4'-P energy: -13.796 tors. eta vs tors. theta energy: -20.906 Dist. restrs. and SS energy: 0.150 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 429 Temperature: 0.950000 Total energy: -226.832742 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -226.832742 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -226.871610 (E_RNA) where: Base-Base interactions energy: -149.939 where: short stacking energy: -59.068 Base-Backbone interact. energy: -0.029 local terms energy: -76.903965 where: bonds (distance) C4'-P energy: -11.543 bonds (distance) P-C4' energy: -14.435 flat angles C4'-P-C4' energy: -16.687 flat angles P-C4'-P energy: -16.439 tors. eta vs tors. theta energy: -17.800 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: 4 ===================================== Write number: 429 Temperature: 1.000000 Total energy: -215.418936 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -215.418936 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -215.418936 (E_RNA) where: Base-Base interactions energy: -140.482 where: short stacking energy: -64.260 Base-Backbone interact. energy: -0.207 local terms energy: -74.729192 where: bonds (distance) C4'-P energy: -14.446 bonds (distance) P-C4' energy: -16.818 flat angles C4'-P-C4' energy: -14.113 flat angles P-C4'-P energy: -14.770 tors. eta vs tors. theta energy: -14.582 Dist. restrs. and SS energy: -0.000 (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: 429 Temperature: 1.050000 Total energy: -230.636848 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -230.636848 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -230.638062 (E_RNA) where: Base-Base interactions energy: -156.634 where: short stacking energy: -67.615 Base-Backbone interact. energy: -0.261 local terms energy: -73.743063 where: bonds (distance) C4'-P energy: -10.052 bonds (distance) P-C4' energy: -18.790 flat angles C4'-P-C4' energy: -14.504 flat angles P-C4'-P energy: -11.865 tors. eta vs tors. theta energy: -18.532 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: 8 ===================================== Write number: 429 Temperature: 1.100000 Total energy: -212.784366 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -212.784366 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -212.924198 (E_RNA) where: Base-Base interactions energy: -135.630 where: short stacking energy: -65.023 Base-Backbone interact. energy: -0.024 local terms energy: -77.270004 where: bonds (distance) C4'-P energy: -14.047 bonds (distance) P-C4' energy: -14.257 flat angles C4'-P-C4' energy: -15.283 flat angles P-C4'-P energy: -13.721 tors. eta vs tors. theta energy: -19.961 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: 3 ===================================== Write number: 429 Temperature: 1.150000 Total energy: -193.667437 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -193.667437 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -193.686308 (E_RNA) where: Base-Base interactions energy: -125.430 where: short stacking energy: -54.976 Base-Backbone interact. energy: -0.068 local terms energy: -68.188575 where: bonds (distance) C4'-P energy: -10.065 bonds (distance) P-C4' energy: -15.359 flat angles C4'-P-C4' energy: -17.872 flat angles P-C4'-P energy: -9.655 tors. eta vs tors. theta energy: -15.238 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: 2 ===================================== Write number: 429 Temperature: 1.200000 Total energy: -188.796886 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -188.796886 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -188.816207 (E_RNA) where: Base-Base interactions energy: -125.047 where: short stacking energy: -60.795 Base-Backbone interact. energy: -0.149 local terms energy: -63.619949 where: bonds (distance) C4'-P energy: -15.791 bonds (distance) P-C4' energy: -10.875 flat angles C4'-P-C4' energy: -7.853 flat angles P-C4'-P energy: -12.127 tors. eta vs tors. theta energy: -16.975 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: 5 ===================================== Write number: 429 Temperature: 1.250000 Total energy: -158.632190 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -158.632190 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -158.663352 (E_RNA) where: Base-Base interactions energy: -96.719 where: short stacking energy: -43.912 Base-Backbone interact. energy: -1.091 local terms energy: -60.853176 where: bonds (distance) C4'-P energy: -12.723 bonds (distance) P-C4' energy: -14.123 flat angles C4'-P-C4' energy: -14.042 flat angles P-C4'-P energy: -9.713 tors. eta vs tors. theta energy: -10.252 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: 10 ===================================== Write number: 429 Temperature: 1.300000 Total energy: -165.008360 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -165.008360 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -165.015034 (E_RNA) where: Base-Base interactions energy: -104.422 where: short stacking energy: -44.416 Base-Backbone interact. energy: -3.405 local terms energy: -57.187712 where: bonds (distance) C4'-P energy: -8.438 bonds (distance) P-C4' energy: -13.970 flat angles C4'-P-C4' energy: -10.965 flat angles P-C4'-P energy: -8.169 tors. eta vs tors. theta energy: -15.646 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: 9 ===================================== Write number: 429 Temperature: 1.350000 Total energy: -171.733602 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -171.733602 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -171.940332 (E_RNA) where: Base-Base interactions energy: -116.464 where: short stacking energy: -52.164 Base-Backbone interact. energy: -0.819 local terms energy: -54.657568 where: bonds (distance) C4'-P energy: -10.001 bonds (distance) P-C4' energy: -12.483 flat angles C4'-P-C4' energy: -11.851 flat angles P-C4'-P energy: -8.755 tors. eta vs tors. theta energy: -11.567 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: 7 ===================================== Write number: 430 Temperature: 0.900000 Total energy: -248.602531 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -248.602531 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -248.727189 (E_RNA) where: Base-Base interactions energy: -163.479 where: short stacking energy: -64.312 Base-Backbone interact. energy: -0.945 local terms energy: -84.302799 where: bonds (distance) C4'-P energy: -14.411 bonds (distance) P-C4' energy: -18.315 flat angles C4'-P-C4' energy: -16.314 flat angles P-C4'-P energy: -15.151 tors. eta vs tors. theta energy: -20.113 Dist. restrs. and SS energy: 0.125 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 430 Temperature: 0.950000 Total energy: -227.526782 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -227.526782 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -227.592451 (E_RNA) where: Base-Base interactions energy: -149.649 where: short stacking energy: -67.259 Base-Backbone interact. energy: -0.158 local terms energy: -77.785791 where: bonds (distance) C4'-P energy: -16.425 bonds (distance) P-C4' energy: -14.425 flat angles C4'-P-C4' energy: -17.042 flat angles P-C4'-P energy: -11.922 tors. eta vs tors. theta energy: -17.972 Dist. restrs. and SS energy: 0.066 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 430 Temperature: 1.000000 Total energy: -223.046140 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -223.046140 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -223.077483 (E_RNA) where: Base-Base interactions energy: -140.086 where: short stacking energy: -74.926 Base-Backbone interact. energy: -0.249 local terms energy: -82.742016 where: bonds (distance) C4'-P energy: -13.679 bonds (distance) P-C4' energy: -17.382 flat angles C4'-P-C4' energy: -18.786 flat angles P-C4'-P energy: -12.425 tors. eta vs tors. theta energy: -20.469 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: 4 ===================================== Write number: 430 Temperature: 1.050000 Total energy: -207.080808 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -207.080808 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -207.701121 (E_RNA) where: Base-Base interactions energy: -130.286 where: short stacking energy: -63.253 Base-Backbone interact. energy: -0.072 local terms energy: -77.342506 where: bonds (distance) C4'-P energy: -16.254 bonds (distance) P-C4' energy: -16.874 flat angles C4'-P-C4' energy: -17.010 flat angles P-C4'-P energy: -11.179 tors. eta vs tors. theta energy: -16.025 Dist. restrs. and SS energy: 0.620 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 430 Temperature: 1.100000 Total energy: -206.339903 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -206.339903 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -206.602370 (E_RNA) where: Base-Base interactions energy: -126.119 where: short stacking energy: -67.248 Base-Backbone interact. energy: -0.912 local terms energy: -79.571486 where: bonds (distance) C4'-P energy: -14.243 bonds (distance) P-C4' energy: -14.124 flat angles C4'-P-C4' energy: -16.921 flat angles P-C4'-P energy: -13.836 tors. eta vs tors. theta energy: -20.448 Dist. restrs. and SS energy: 0.262 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 430 Temperature: 1.150000 Total energy: -232.093491 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -232.093491 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -232.512689 (E_RNA) where: Base-Base interactions energy: -152.229 where: short stacking energy: -70.742 Base-Backbone interact. energy: 0.209 local terms energy: -80.493021 where: bonds (distance) C4'-P energy: -15.979 bonds (distance) P-C4' energy: -16.794 flat angles C4'-P-C4' energy: -13.636 flat angles P-C4'-P energy: -12.742 tors. eta vs tors. theta energy: -21.342 Dist. restrs. and SS energy: 0.419 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 430 Temperature: 1.200000 Total energy: -185.834335 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -185.834335 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -186.103235 (E_RNA) where: Base-Base interactions energy: -114.286 where: short stacking energy: -61.898 Base-Backbone interact. energy: -0.521 local terms energy: -71.295426 where: bonds (distance) C4'-P energy: -12.634 bonds (distance) P-C4' energy: -13.503 flat angles C4'-P-C4' energy: -15.892 flat angles P-C4'-P energy: -11.825 tors. eta vs tors. theta energy: -17.442 Dist. restrs. and SS energy: 0.269 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 430 Temperature: 1.250000 Total energy: -169.728786 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -169.728786 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -169.864316 (E_RNA) where: Base-Base interactions energy: -98.792 where: short stacking energy: -40.541 Base-Backbone interact. energy: -0.608 local terms energy: -70.464446 where: bonds (distance) C4'-P energy: -16.287 bonds (distance) P-C4' energy: -14.996 flat angles C4'-P-C4' energy: -17.478 flat angles P-C4'-P energy: -12.086 tors. eta vs tors. theta energy: -9.616 Dist. restrs. and SS energy: 0.136 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 430 Temperature: 1.300000 Total energy: -170.713163 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -170.713163 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -170.858697 (E_RNA) where: Base-Base interactions energy: -116.179 where: short stacking energy: -54.414 Base-Backbone interact. energy: -0.166 local terms energy: -54.513812 where: bonds (distance) C4'-P energy: -9.018 bonds (distance) P-C4' energy: -12.917 flat angles C4'-P-C4' energy: -7.356 flat angles P-C4'-P energy: -8.788 tors. eta vs tors. theta energy: -16.436 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: 10 ===================================== Write number: 430 Temperature: 1.350000 Total energy: -170.661570 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -170.661570 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -170.878967 (E_RNA) where: Base-Base interactions energy: -105.590 where: short stacking energy: -42.746 Base-Backbone interact. energy: 0.059 local terms energy: -65.347519 where: bonds (distance) C4'-P energy: -15.277 bonds (distance) P-C4' energy: -17.084 flat angles C4'-P-C4' energy: -13.821 flat angles P-C4'-P energy: -10.050 tors. eta vs tors. theta energy: -9.115 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: 7 ===================================== Write number: 431 Temperature: 0.900000 Total energy: -249.246490 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -249.246490 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -249.542341 (E_RNA) where: Base-Base interactions energy: -165.122 where: short stacking energy: -76.574 Base-Backbone interact. energy: -0.545 local terms energy: -83.875976 where: bonds (distance) C4'-P energy: -16.700 bonds (distance) P-C4' energy: -14.521 flat angles C4'-P-C4' energy: -15.239 flat angles P-C4'-P energy: -12.908 tors. eta vs tors. theta energy: -24.507 Dist. restrs. and SS energy: 0.296 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 431 Temperature: 0.950000 Total energy: -240.560624 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -240.560624 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -240.697200 (E_RNA) where: Base-Base interactions energy: -158.733 where: short stacking energy: -72.362 Base-Backbone interact. energy: -0.308 local terms energy: -81.655935 where: bonds (distance) C4'-P energy: -13.890 bonds (distance) P-C4' energy: -16.046 flat angles C4'-P-C4' energy: -16.329 flat angles P-C4'-P energy: -10.604 tors. eta vs tors. theta energy: -24.787 Dist. restrs. and SS energy: 0.137 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 431 Temperature: 1.000000 Total energy: -238.160324 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -238.160324 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -238.480914 (E_RNA) where: Base-Base interactions energy: -155.815 where: short stacking energy: -67.347 Base-Backbone interact. energy: -1.134 local terms energy: -81.531295 where: bonds (distance) C4'-P energy: -16.535 bonds (distance) P-C4' energy: -17.469 flat angles C4'-P-C4' energy: -15.379 flat angles P-C4'-P energy: -10.859 tors. eta vs tors. theta energy: -21.289 Dist. restrs. and SS energy: 0.321 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 431 Temperature: 1.050000 Total energy: -232.920617 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -232.920617 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -233.263414 (E_RNA) where: Base-Base interactions energy: -157.733 where: short stacking energy: -71.473 Base-Backbone interact. energy: -0.122 local terms energy: -75.408843 where: bonds (distance) C4'-P energy: -11.332 bonds (distance) P-C4' energy: -16.396 flat angles C4'-P-C4' energy: -17.392 flat angles P-C4'-P energy: -9.825 tors. eta vs tors. theta energy: -20.465 Dist. restrs. and SS energy: 0.343 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 431 Temperature: 1.100000 Total energy: -207.878289 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -207.878289 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -208.135187 (E_RNA) where: Base-Base interactions energy: -139.267 where: short stacking energy: -60.046 Base-Backbone interact. energy: -0.125 local terms energy: -68.742855 where: bonds (distance) C4'-P energy: -13.838 bonds (distance) P-C4' energy: -15.569 flat angles C4'-P-C4' energy: -14.948 flat angles P-C4'-P energy: -9.614 tors. eta vs tors. theta energy: -14.774 Dist. restrs. and SS energy: 0.257 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 431 Temperature: 1.150000 Total energy: -210.249506 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -210.249506 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -210.650520 (E_RNA) where: Base-Base interactions energy: -143.220 where: short stacking energy: -61.736 Base-Backbone interact. energy: -0.098 local terms energy: -67.332776 where: bonds (distance) C4'-P energy: -15.377 bonds (distance) P-C4' energy: -11.211 flat angles C4'-P-C4' energy: -15.310 flat angles P-C4'-P energy: -5.496 tors. eta vs tors. theta energy: -19.938 Dist. restrs. and SS energy: 0.401 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 431 Temperature: 1.200000 Total energy: -204.360675 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -204.360675 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -204.884296 (E_RNA) where: Base-Base interactions energy: -132.560 where: short stacking energy: -64.059 Base-Backbone interact. energy: -1.146 local terms energy: -71.178225 where: bonds (distance) C4'-P energy: -15.440 bonds (distance) P-C4' energy: -15.551 flat angles C4'-P-C4' energy: -17.321 flat angles P-C4'-P energy: -8.682 tors. eta vs tors. theta energy: -14.185 Dist. restrs. and SS energy: 0.524 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 431 Temperature: 1.250000 Total energy: -183.901949 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -183.901949 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -183.983567 (E_RNA) where: Base-Base interactions energy: -116.434 where: short stacking energy: -51.963 Base-Backbone interact. energy: -0.442 local terms energy: -67.108128 where: bonds (distance) C4'-P energy: -15.715 bonds (distance) P-C4' energy: -14.402 flat angles C4'-P-C4' energy: -15.714 flat angles P-C4'-P energy: -9.251 tors. eta vs tors. theta energy: -12.026 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: 5 ===================================== Write number: 431 Temperature: 1.300000 Total energy: -168.318895 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -168.318895 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -168.367150 (E_RNA) where: Base-Base interactions energy: -105.474 where: short stacking energy: -49.045 Base-Backbone interact. energy: -0.067 local terms energy: -62.826338 where: bonds (distance) C4'-P energy: -13.334 bonds (distance) P-C4' energy: -11.491 flat angles C4'-P-C4' energy: -17.074 flat angles P-C4'-P energy: -8.634 tors. eta vs tors. theta energy: -12.293 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: 10 ===================================== Write number: 431 Temperature: 1.350000 Total energy: -152.697767 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -152.697767 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -152.800891 (E_RNA) where: Base-Base interactions energy: -97.655 where: short stacking energy: -39.767 Base-Backbone interact. energy: -0.088 local terms energy: -55.057172 where: bonds (distance) C4'-P energy: -6.550 bonds (distance) P-C4' energy: -16.256 flat angles C4'-P-C4' energy: -13.380 flat angles P-C4'-P energy: -7.605 tors. eta vs tors. theta energy: -11.268 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: 1, replica: 6 ===================================== Write number: 432 Temperature: 0.900000 Total energy: -239.588512 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -239.588512 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -239.851760 (E_RNA) where: Base-Base interactions energy: -164.384 where: short stacking energy: -69.989 Base-Backbone interact. energy: -0.128 local terms energy: -75.339365 where: bonds (distance) C4'-P energy: -9.281 bonds (distance) P-C4' energy: -16.791 flat angles C4'-P-C4' energy: -18.860 flat angles P-C4'-P energy: -11.119 tors. eta vs tors. theta energy: -19.289 Dist. restrs. and SS energy: 0.263 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 432 Temperature: 0.950000 Total energy: -234.859563 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -234.859563 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -234.859563 (E_RNA) where: Base-Base interactions energy: -158.796 where: short stacking energy: -67.915 Base-Backbone interact. energy: -0.768 local terms energy: -75.295042 where: bonds (distance) C4'-P energy: -16.453 bonds (distance) P-C4' energy: -15.452 flat angles C4'-P-C4' energy: -17.258 flat angles P-C4'-P energy: -9.322 tors. eta vs tors. theta energy: -16.810 Dist. restrs. and SS energy: 0.000 (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: 432 Temperature: 1.000000 Total energy: -231.926954 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -231.926954 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -232.149863 (E_RNA) where: Base-Base interactions energy: -156.733 where: short stacking energy: -72.390 Base-Backbone interact. energy: -0.015 local terms energy: -75.401696 where: bonds (distance) C4'-P energy: -13.432 bonds (distance) P-C4' energy: -12.310 flat angles C4'-P-C4' energy: -15.597 flat angles P-C4'-P energy: -14.237 tors. eta vs tors. theta energy: -19.826 Dist. restrs. and SS energy: 0.223 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 432 Temperature: 1.050000 Total energy: -225.889311 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -225.889311 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -226.504248 (E_RNA) where: Base-Base interactions energy: -152.958 where: short stacking energy: -65.613 Base-Backbone interact. energy: -1.326 local terms energy: -72.220523 where: bonds (distance) C4'-P energy: -12.593 bonds (distance) P-C4' energy: -13.101 flat angles C4'-P-C4' energy: -15.302 flat angles P-C4'-P energy: -11.742 tors. eta vs tors. theta energy: -19.483 Dist. restrs. and SS energy: 0.615 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 432 Temperature: 1.100000 Total energy: -202.147958 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -202.147958 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -202.424771 (E_RNA) where: Base-Base interactions energy: -126.350 where: short stacking energy: -64.682 Base-Backbone interact. energy: -0.077 local terms energy: -75.997359 where: bonds (distance) C4'-P energy: -13.866 bonds (distance) P-C4' energy: -15.019 flat angles C4'-P-C4' energy: -17.344 flat angles P-C4'-P energy: -12.501 tors. eta vs tors. theta energy: -17.268 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: 6, replica: 4 ===================================== Write number: 432 Temperature: 1.150000 Total energy: -202.317520 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -202.317520 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -202.498569 (E_RNA) where: Base-Base interactions energy: -128.305 where: short stacking energy: -62.476 Base-Backbone interact. energy: -0.742 local terms energy: -73.452005 where: bonds (distance) C4'-P energy: -15.243 bonds (distance) P-C4' energy: -17.079 flat angles C4'-P-C4' energy: -13.274 flat angles P-C4'-P energy: -10.368 tors. eta vs tors. theta energy: -17.488 Dist. restrs. and SS energy: 0.181 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 432 Temperature: 1.200000 Total energy: -183.261101 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -183.261101 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -183.330952 (E_RNA) where: Base-Base interactions energy: -125.503 where: short stacking energy: -53.555 Base-Backbone interact. energy: -0.825 local terms energy: -57.002643 where: bonds (distance) C4'-P energy: -14.425 bonds (distance) P-C4' energy: -15.498 flat angles C4'-P-C4' energy: -6.226 flat angles P-C4'-P energy: -9.644 tors. eta vs tors. theta energy: -11.210 Dist. restrs. and SS energy: 0.070 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 432 Temperature: 1.250000 Total energy: -196.448440 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -196.448440 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -196.687314 (E_RNA) where: Base-Base interactions energy: -124.658 where: short stacking energy: -50.786 Base-Backbone interact. energy: -0.008 local terms energy: -72.021501 where: bonds (distance) C4'-P energy: -15.154 bonds (distance) P-C4' energy: -12.637 flat angles C4'-P-C4' energy: -17.572 flat angles P-C4'-P energy: -8.969 tors. eta vs tors. theta energy: -17.690 Dist. restrs. and SS energy: 0.239 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 432 Temperature: 1.300000 Total energy: -155.812383 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -155.812383 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -155.961903 (E_RNA) where: Base-Base interactions energy: -100.913 where: short stacking energy: -43.609 Base-Backbone interact. energy: -0.590 local terms energy: -54.458246 where: bonds (distance) C4'-P energy: -16.494 bonds (distance) P-C4' energy: -13.776 flat angles C4'-P-C4' energy: -9.419 flat angles P-C4'-P energy: -7.475 tors. eta vs tors. theta energy: -7.294 Dist. restrs. and SS energy: 0.150 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 432 Temperature: 1.350000 Total energy: -160.538728 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -160.538728 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -160.598832 (E_RNA) where: Base-Base interactions energy: -100.186 where: short stacking energy: -46.359 Base-Backbone interact. energy: -0.826 local terms energy: -59.587571 where: bonds (distance) C4'-P energy: -11.318 bonds (distance) P-C4' energy: -16.721 flat angles C4'-P-C4' energy: -14.914 flat angles P-C4'-P energy: -5.277 tors. eta vs tors. theta energy: -11.357 Dist. restrs. and SS energy: 0.060 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 433 Temperature: 0.900000 Total energy: -252.780207 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -252.780207 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -253.432790 (E_RNA) where: Base-Base interactions energy: -166.181 where: short stacking energy: -76.732 Base-Backbone interact. energy: -1.661 local terms energy: -85.590248 where: bonds (distance) C4'-P energy: -15.112 bonds (distance) P-C4' energy: -16.501 flat angles C4'-P-C4' energy: -19.247 flat angles P-C4'-P energy: -11.743 tors. eta vs tors. theta energy: -22.987 Dist. restrs. and SS energy: 0.653 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 433 Temperature: 0.950000 Total energy: -239.875179 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -239.875179 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -240.073407 (E_RNA) where: Base-Base interactions energy: -159.467 where: short stacking energy: -67.839 Base-Backbone interact. energy: -0.073 local terms energy: -80.533188 where: bonds (distance) C4'-P energy: -17.848 bonds (distance) P-C4' energy: -16.536 flat angles C4'-P-C4' energy: -14.370 flat angles P-C4'-P energy: -10.113 tors. eta vs tors. theta energy: -21.666 Dist. restrs. and SS energy: 0.198 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 433 Temperature: 1.000000 Total energy: -217.783843 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -217.783843 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -217.825790 (E_RNA) where: Base-Base interactions energy: -148.699 where: short stacking energy: -59.892 Base-Backbone interact. energy: -0.008 local terms energy: -69.118937 where: bonds (distance) C4'-P energy: -15.944 bonds (distance) P-C4' energy: -12.517 flat angles C4'-P-C4' energy: -15.953 flat angles P-C4'-P energy: -7.246 tors. eta vs tors. theta energy: -17.459 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: 8 ===================================== Write number: 433 Temperature: 1.050000 Total energy: -208.299092 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -208.299092 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -208.316350 (E_RNA) where: Base-Base interactions energy: -134.297 where: short stacking energy: -70.356 Base-Backbone interact. energy: -0.515 local terms energy: -73.504522 where: bonds (distance) C4'-P energy: -11.170 bonds (distance) P-C4' energy: -14.832 flat angles C4'-P-C4' energy: -17.298 flat angles P-C4'-P energy: -14.643 tors. eta vs tors. theta energy: -15.562 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: 3 ===================================== Write number: 433 Temperature: 1.100000 Total energy: -222.880174 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -222.880174 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -223.448419 (E_RNA) where: Base-Base interactions energy: -145.842 where: short stacking energy: -60.852 Base-Backbone interact. energy: -0.113 local terms energy: -77.493606 where: bonds (distance) C4'-P energy: -15.724 bonds (distance) P-C4' energy: -16.216 flat angles C4'-P-C4' energy: -14.517 flat angles P-C4'-P energy: -9.867 tors. eta vs tors. theta energy: -21.170 Dist. restrs. and SS energy: 0.568 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 433 Temperature: 1.150000 Total energy: -178.152489 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -178.152489 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -178.187892 (E_RNA) where: Base-Base interactions energy: -111.321 where: short stacking energy: -51.064 Base-Backbone interact. energy: -0.924 local terms energy: -65.942658 where: bonds (distance) C4'-P energy: -16.771 bonds (distance) P-C4' energy: -13.089 flat angles C4'-P-C4' energy: -16.507 flat angles P-C4'-P energy: -7.882 tors. eta vs tors. theta energy: -11.694 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: 4 ===================================== Write number: 433 Temperature: 1.200000 Total energy: -188.411735 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -188.411735 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -188.442561 (E_RNA) where: Base-Base interactions energy: -123.952 where: short stacking energy: -60.308 Base-Backbone interact. energy: -0.330 local terms energy: -64.160075 where: bonds (distance) C4'-P energy: -12.610 bonds (distance) P-C4' energy: -13.763 flat angles C4'-P-C4' energy: -12.220 flat angles P-C4'-P energy: -8.987 tors. eta vs tors. theta energy: -16.582 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: 8, replica: 10 ===================================== Write number: 433 Temperature: 1.250000 Total energy: -171.364159 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -171.364159 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -171.487041 (E_RNA) where: Base-Base interactions energy: -103.803 where: short stacking energy: -38.330 Base-Backbone interact. energy: -0.008 local terms energy: -67.676256 where: bonds (distance) C4'-P energy: -16.789 bonds (distance) P-C4' energy: -16.889 flat angles C4'-P-C4' energy: -17.930 flat angles P-C4'-P energy: -10.826 tors. eta vs tors. theta energy: -5.242 Dist. restrs. and SS energy: 0.123 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 433 Temperature: 1.300000 Total energy: -185.124150 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -185.124150 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -185.145694 (E_RNA) where: Base-Base interactions energy: -122.515 where: short stacking energy: -58.020 Base-Backbone interact. energy: 0.019 local terms energy: -62.649709 where: bonds (distance) C4'-P energy: -12.159 bonds (distance) P-C4' energy: -15.767 flat angles C4'-P-C4' energy: -14.958 flat angles P-C4'-P energy: -5.334 tors. eta vs tors. theta energy: -14.431 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: 10, replica: 5 ===================================== Write number: 433 Temperature: 1.350000 Total energy: -149.991968 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -149.991968 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -150.083061 (E_RNA) where: Base-Base interactions energy: -88.749 where: short stacking energy: -36.538 Base-Backbone interact. energy: -0.100 local terms energy: -61.234361 where: bonds (distance) C4'-P energy: -14.532 bonds (distance) P-C4' energy: -17.163 flat angles C4'-P-C4' energy: -14.479 flat angles P-C4'-P energy: -7.926 tors. eta vs tors. theta energy: -7.135 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: 7 ===================================== Write number: 434 Temperature: 0.900000 Total energy: -241.669000 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -241.669000 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -242.084418 (E_RNA) where: Base-Base interactions energy: -153.733 where: short stacking energy: -72.217 Base-Backbone interact. energy: -1.251 local terms energy: -87.100373 where: bonds (distance) C4'-P energy: -17.206 bonds (distance) P-C4' energy: -17.513 flat angles C4'-P-C4' energy: -18.540 flat angles P-C4'-P energy: -12.287 tors. eta vs tors. theta energy: -21.553 Dist. restrs. and SS energy: 0.415 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 434 Temperature: 0.950000 Total energy: -244.082353 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -244.082353 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -244.343852 (E_RNA) where: Base-Base interactions energy: -164.369 where: short stacking energy: -75.290 Base-Backbone interact. energy: 1.694 local terms energy: -81.669241 where: bonds (distance) C4'-P energy: -15.749 bonds (distance) P-C4' energy: -18.017 flat angles C4'-P-C4' energy: -15.447 flat angles P-C4'-P energy: -11.799 tors. eta vs tors. theta energy: -20.656 Dist. restrs. and SS energy: 0.261 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 434 Temperature: 1.000000 Total energy: -210.824140 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -210.824140 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -210.825856 (E_RNA) where: Base-Base interactions energy: -138.478 where: short stacking energy: -67.779 Base-Backbone interact. energy: -0.197 local terms energy: -72.151220 where: bonds (distance) C4'-P energy: -13.687 bonds (distance) P-C4' energy: -15.930 flat angles C4'-P-C4' energy: -13.045 flat angles P-C4'-P energy: -13.665 tors. eta vs tors. theta energy: -15.823 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: 434 Temperature: 1.050000 Total energy: -210.322707 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -210.322707 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -210.531238 (E_RNA) where: Base-Base interactions energy: -137.486 where: short stacking energy: -62.158 Base-Backbone interact. energy: -0.043 local terms energy: -73.002102 where: bonds (distance) C4'-P energy: -15.931 bonds (distance) P-C4' energy: -15.976 flat angles C4'-P-C4' energy: -16.868 flat angles P-C4'-P energy: -9.441 tors. eta vs tors. theta energy: -14.786 Dist. restrs. and SS energy: 0.209 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 434 Temperature: 1.100000 Total energy: -188.111480 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -188.111480 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -188.301443 (E_RNA) where: Base-Base interactions energy: -120.863 where: short stacking energy: -56.467 Base-Backbone interact. energy: -0.256 local terms energy: -67.182388 where: bonds (distance) C4'-P energy: -12.454 bonds (distance) P-C4' energy: -16.098 flat angles C4'-P-C4' energy: -14.385 flat angles P-C4'-P energy: -8.525 tors. eta vs tors. theta energy: -15.721 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: 6, replica: 3 ===================================== Write number: 434 Temperature: 1.150000 Total energy: -206.412829 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -206.412829 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -206.482469 (E_RNA) where: Base-Base interactions energy: -133.450 where: short stacking energy: -62.898 Base-Backbone interact. energy: -0.048 local terms energy: -72.983724 where: bonds (distance) C4'-P energy: -14.479 bonds (distance) P-C4' energy: -14.473 flat angles C4'-P-C4' energy: -16.347 flat angles P-C4'-P energy: -12.664 tors. eta vs tors. theta energy: -15.022 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: 10 ===================================== Write number: 434 Temperature: 1.200000 Total energy: -209.117939 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -209.117939 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -209.420836 (E_RNA) where: Base-Base interactions energy: -136.238 where: short stacking energy: -70.325 Base-Backbone interact. energy: -0.319 local terms energy: -72.863579 where: bonds (distance) C4'-P energy: -11.891 bonds (distance) P-C4' energy: -16.100 flat angles C4'-P-C4' energy: -15.411 flat angles P-C4'-P energy: -10.141 tors. eta vs tors. theta energy: -19.321 Dist. restrs. and SS energy: 0.303 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 434 Temperature: 1.250000 Total energy: -169.570598 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -169.570598 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -169.659431 (E_RNA) where: Base-Base interactions energy: -106.244 where: short stacking energy: -54.471 Base-Backbone interact. energy: -0.082 local terms energy: -63.332889 where: bonds (distance) C4'-P energy: -11.238 bonds (distance) P-C4' energy: -15.463 flat angles C4'-P-C4' energy: -13.158 flat angles P-C4'-P energy: -8.571 tors. eta vs tors. theta energy: -14.903 Dist. restrs. and SS energy: 0.089 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 434 Temperature: 1.300000 Total energy: -154.700080 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -154.700080 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -155.010034 (E_RNA) where: Base-Base interactions energy: -87.790 where: short stacking energy: -45.568 Base-Backbone interact. energy: -0.056 local terms energy: -67.164045 where: bonds (distance) C4'-P energy: -15.219 bonds (distance) P-C4' energy: -17.214 flat angles C4'-P-C4' energy: -14.989 flat angles P-C4'-P energy: -9.810 tors. eta vs tors. theta energy: -9.933 Dist. restrs. and SS energy: 0.310 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 434 Temperature: 1.350000 Total energy: -153.592477 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -153.592477 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -153.592477 (E_RNA) where: Base-Base interactions energy: -94.491 where: short stacking energy: -41.048 Base-Backbone interact. energy: -0.137 local terms energy: -58.964516 where: bonds (distance) C4'-P energy: -8.839 bonds (distance) P-C4' energy: -17.153 flat angles C4'-P-C4' energy: -13.453 flat angles P-C4'-P energy: -7.866 tors. eta vs tors. theta energy: -11.653 Dist. restrs. and SS energy: -0.000 (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: 435 Temperature: 0.900000 Total energy: -244.360186 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -244.360186 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -244.476551 (E_RNA) where: Base-Base interactions energy: -165.104 where: short stacking energy: -70.725 Base-Backbone interact. energy: -0.108 local terms energy: -79.264659 where: bonds (distance) C4'-P energy: -15.753 bonds (distance) P-C4' energy: -14.770 flat angles C4'-P-C4' energy: -17.234 flat angles P-C4'-P energy: -10.307 tors. eta vs tors. theta energy: -21.202 Dist. restrs. and SS energy: 0.116 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 435 Temperature: 0.950000 Total energy: -230.894561 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -230.894561 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -231.128690 (E_RNA) where: Base-Base interactions energy: -155.347 where: short stacking energy: -65.743 Base-Backbone interact. energy: -0.433 local terms energy: -75.348943 where: bonds (distance) C4'-P energy: -13.754 bonds (distance) P-C4' energy: -17.551 flat angles C4'-P-C4' energy: -11.076 flat angles P-C4'-P energy: -10.735 tors. eta vs tors. theta energy: -22.233 Dist. restrs. and SS energy: 0.234 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 435 Temperature: 1.000000 Total energy: -225.267280 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -225.267280 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -225.368934 (E_RNA) where: Base-Base interactions energy: -152.865 where: short stacking energy: -63.084 Base-Backbone interact. energy: -0.400 local terms energy: -72.104090 where: bonds (distance) C4'-P energy: -15.885 bonds (distance) P-C4' energy: -12.206 flat angles C4'-P-C4' energy: -17.116 flat angles P-C4'-P energy: -10.327 tors. eta vs tors. theta energy: -16.569 Dist. restrs. and SS energy: 0.102 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 435 Temperature: 1.050000 Total energy: -191.579903 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -191.579903 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -191.959570 (E_RNA) where: Base-Base interactions energy: -122.603 where: short stacking energy: -49.210 Base-Backbone interact. energy: -0.753 local terms energy: -68.603220 where: bonds (distance) C4'-P energy: -11.784 bonds (distance) P-C4' energy: -17.421 flat angles C4'-P-C4' energy: -13.903 flat angles P-C4'-P energy: -11.336 tors. eta vs tors. theta energy: -14.160 Dist. restrs. and SS energy: 0.380 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 435 Temperature: 1.100000 Total energy: -194.059058 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -194.059058 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -194.110475 (E_RNA) where: Base-Base interactions energy: -123.790 where: short stacking energy: -57.848 Base-Backbone interact. energy: 0.006 local terms energy: -70.326422 where: bonds (distance) C4'-P energy: -14.948 bonds (distance) P-C4' energy: -15.668 flat angles C4'-P-C4' energy: -16.989 flat angles P-C4'-P energy: -11.605 tors. eta vs tors. theta energy: -11.117 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: 6, replica: 10 ===================================== Write number: 435 Temperature: 1.150000 Total energy: -193.744082 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -193.744082 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -194.042370 (E_RNA) where: Base-Base interactions energy: -130.684 where: short stacking energy: -56.744 Base-Backbone interact. energy: -0.218 local terms energy: -63.140009 where: bonds (distance) C4'-P energy: -10.988 bonds (distance) P-C4' energy: -15.004 flat angles C4'-P-C4' energy: -13.252 flat angles P-C4'-P energy: -10.243 tors. eta vs tors. theta energy: -13.653 Dist. restrs. and SS energy: 0.298 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 435 Temperature: 1.200000 Total energy: -197.043443 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -197.043443 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -197.073381 (E_RNA) where: Base-Base interactions energy: -127.491 where: short stacking energy: -55.115 Base-Backbone interact. energy: -0.111 local terms energy: -69.471896 where: bonds (distance) C4'-P energy: -10.864 bonds (distance) P-C4' energy: -18.587 flat angles C4'-P-C4' energy: -13.492 flat angles P-C4'-P energy: -11.156 tors. eta vs tors. theta energy: -15.373 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: 8, replica: 4 ===================================== Write number: 435 Temperature: 1.250000 Total energy: -159.591842 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -159.591842 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -159.824557 (E_RNA) where: Base-Base interactions energy: -104.362 where: short stacking energy: -45.828 Base-Backbone interact. energy: -0.212 local terms energy: -55.250801 where: bonds (distance) C4'-P energy: -11.712 bonds (distance) P-C4' energy: -10.638 flat angles C4'-P-C4' energy: -11.340 flat angles P-C4'-P energy: -10.812 tors. eta vs tors. theta energy: -10.749 Dist. restrs. and SS energy: 0.233 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 435 Temperature: 1.300000 Total energy: -172.815475 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -172.815475 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -172.833738 (E_RNA) where: Base-Base interactions energy: -110.976 where: short stacking energy: -53.289 Base-Backbone interact. energy: -0.422 local terms energy: -61.436075 where: bonds (distance) C4'-P energy: -12.574 bonds (distance) P-C4' energy: -9.846 flat angles C4'-P-C4' energy: -16.178 flat angles P-C4'-P energy: -12.781 tors. eta vs tors. theta energy: -10.058 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: 2 ===================================== Write number: 435 Temperature: 1.350000 Total energy: -155.031333 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -155.031333 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -155.364486 (E_RNA) where: Base-Base interactions energy: -95.094 where: short stacking energy: -40.066 Base-Backbone interact. energy: -0.449 local terms energy: -59.821496 where: bonds (distance) C4'-P energy: -10.078 bonds (distance) P-C4' energy: -13.935 flat angles C4'-P-C4' energy: -11.778 flat angles P-C4'-P energy: -14.011 tors. eta vs tors. theta energy: -10.021 Dist. restrs. and SS energy: 0.333 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 436 Temperature: 0.900000 Total energy: -244.800364 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -244.800364 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -245.426605 (E_RNA) where: Base-Base interactions energy: -165.866 where: short stacking energy: -68.794 Base-Backbone interact. energy: -0.418 local terms energy: -79.142349 where: bonds (distance) C4'-P energy: -14.586 bonds (distance) P-C4' energy: -16.114 flat angles C4'-P-C4' energy: -16.791 flat angles P-C4'-P energy: -9.100 tors. eta vs tors. theta energy: -22.551 Dist. restrs. and SS energy: 0.626 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 436 Temperature: 0.950000 Total energy: -225.009311 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -225.009311 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -225.639007 (E_RNA) where: Base-Base interactions energy: -148.725 where: short stacking energy: -67.571 Base-Backbone interact. energy: -0.011 local terms energy: -76.902583 where: bonds (distance) C4'-P energy: -15.099 bonds (distance) P-C4' energy: -16.262 flat angles C4'-P-C4' energy: -15.126 flat angles P-C4'-P energy: -10.387 tors. eta vs tors. theta energy: -20.029 Dist. restrs. and SS energy: 0.630 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 436 Temperature: 1.000000 Total energy: -224.402456 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -224.402456 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -224.625991 (E_RNA) where: Base-Base interactions energy: -141.392 where: short stacking energy: -63.558 Base-Backbone interact. energy: -0.032 local terms energy: -83.201675 where: bonds (distance) C4'-P energy: -16.924 bonds (distance) P-C4' energy: -18.486 flat angles C4'-P-C4' energy: -17.241 flat angles P-C4'-P energy: -10.238 tors. eta vs tors. theta energy: -20.313 Dist. restrs. and SS energy: 0.224 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 436 Temperature: 1.050000 Total energy: -213.491538 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -213.491538 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -213.510753 (E_RNA) where: Base-Base interactions energy: -140.727 where: short stacking energy: -62.112 Base-Backbone interact. energy: -0.145 local terms energy: -72.638634 where: bonds (distance) C4'-P energy: -14.254 bonds (distance) P-C4' energy: -12.978 flat angles C4'-P-C4' energy: -16.881 flat angles P-C4'-P energy: -11.111 tors. eta vs tors. theta energy: -17.413 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: 5, replica: 10 ===================================== Write number: 436 Temperature: 1.100000 Total energy: -215.425643 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -215.425643 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -215.601467 (E_RNA) where: Base-Base interactions energy: -134.372 where: short stacking energy: -58.984 Base-Backbone interact. energy: -1.590 local terms energy: -79.638924 where: bonds (distance) C4'-P energy: -16.371 bonds (distance) P-C4' energy: -17.393 flat angles C4'-P-C4' energy: -16.483 flat angles P-C4'-P energy: -9.909 tors. eta vs tors. theta energy: -19.484 Dist. restrs. and SS energy: 0.176 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 436 Temperature: 1.150000 Total energy: -192.292007 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -192.292007 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -192.498221 (E_RNA) where: Base-Base interactions energy: -121.457 where: short stacking energy: -56.122 Base-Backbone interact. energy: -0.035 local terms energy: -71.006672 where: bonds (distance) C4'-P energy: -16.520 bonds (distance) P-C4' energy: -13.336 flat angles C4'-P-C4' energy: -14.511 flat angles P-C4'-P energy: -10.909 tors. eta vs tors. theta energy: -15.731 Dist. restrs. and SS energy: 0.206 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 436 Temperature: 1.200000 Total energy: -172.759219 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -172.759219 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -173.065881 (E_RNA) where: Base-Base interactions energy: -114.330 where: short stacking energy: -51.202 Base-Backbone interact. energy: -0.165 local terms energy: -58.570679 where: bonds (distance) C4'-P energy: -9.932 bonds (distance) P-C4' energy: -12.059 flat angles C4'-P-C4' energy: -11.878 flat angles P-C4'-P energy: -11.053 tors. eta vs tors. theta energy: -13.649 Dist. restrs. and SS energy: 0.307 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 436 Temperature: 1.250000 Total energy: -159.278181 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -159.278181 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -159.361233 (E_RNA) where: Base-Base interactions energy: -97.062 where: short stacking energy: -45.154 Base-Backbone interact. energy: -0.655 local terms energy: -61.644442 where: bonds (distance) C4'-P energy: -16.541 bonds (distance) P-C4' energy: -16.494 flat angles C4'-P-C4' energy: -13.942 flat angles P-C4'-P energy: -7.887 tors. eta vs tors. theta energy: -6.781 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: 9, replica: 2 ===================================== Write number: 436 Temperature: 1.300000 Total energy: -177.336398 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -177.336398 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -177.383233 (E_RNA) where: Base-Base interactions energy: -115.506 where: short stacking energy: -51.953 Base-Backbone interact. energy: -0.491 local terms energy: -61.385590 where: bonds (distance) C4'-P energy: -13.166 bonds (distance) P-C4' energy: -12.722 flat angles C4'-P-C4' energy: -14.688 flat angles P-C4'-P energy: -9.196 tors. eta vs tors. theta energy: -11.614 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: 10, replica: 5 ===================================== Write number: 436 Temperature: 1.350000 Total energy: -178.548473 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -178.548473 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -178.647431 (E_RNA) where: Base-Base interactions energy: -117.878 where: short stacking energy: -51.876 Base-Backbone interact. energy: 0.287 local terms energy: -61.056669 where: bonds (distance) C4'-P energy: -12.746 bonds (distance) P-C4' energy: -9.857 flat angles C4'-P-C4' energy: -14.985 flat angles P-C4'-P energy: -11.136 tors. eta vs tors. theta energy: -12.333 Dist. restrs. and SS energy: 0.099 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 437 Temperature: 0.900000 Total energy: -240.152846 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -240.152846 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -240.304256 (E_RNA) where: Base-Base interactions energy: -154.091 where: short stacking energy: -74.242 Base-Backbone interact. energy: -1.190 local terms energy: -85.023464 where: bonds (distance) C4'-P energy: -19.061 bonds (distance) P-C4' energy: -14.935 flat angles C4'-P-C4' energy: -18.512 flat angles P-C4'-P energy: -8.932 tors. eta vs tors. theta energy: -23.584 Dist. restrs. and SS energy: 0.151 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 437 Temperature: 0.950000 Total energy: -243.800864 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -243.800864 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -243.884912 (E_RNA) where: Base-Base interactions energy: -169.626 where: short stacking energy: -66.043 Base-Backbone interact. energy: -0.347 local terms energy: -73.912227 where: bonds (distance) C4'-P energy: -13.948 bonds (distance) P-C4' energy: -11.152 flat angles C4'-P-C4' energy: -13.893 flat angles P-C4'-P energy: -14.317 tors. eta vs tors. theta energy: -20.603 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: 437 Temperature: 1.000000 Total energy: -224.793588 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -224.793588 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -225.190880 (E_RNA) where: Base-Base interactions energy: -143.221 where: short stacking energy: -64.954 Base-Backbone interact. energy: -0.008 local terms energy: -81.961005 where: bonds (distance) C4'-P energy: -14.714 bonds (distance) P-C4' energy: -18.880 flat angles C4'-P-C4' energy: -14.473 flat angles P-C4'-P energy: -12.320 tors. eta vs tors. theta energy: -21.574 Dist. restrs. and SS energy: 0.397 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 437 Temperature: 1.050000 Total energy: -212.023741 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -212.023741 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -212.105395 (E_RNA) where: Base-Base interactions energy: -136.629 where: short stacking energy: -62.549 Base-Backbone interact. energy: -0.127 local terms energy: -75.348654 where: bonds (distance) C4'-P energy: -15.095 bonds (distance) P-C4' energy: -18.520 flat angles C4'-P-C4' energy: -14.309 flat angles P-C4'-P energy: -10.090 tors. eta vs tors. theta energy: -17.334 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: 10 ===================================== Write number: 437 Temperature: 1.100000 Total energy: -209.907240 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -209.907240 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -210.002014 (E_RNA) where: Base-Base interactions energy: -129.848 where: short stacking energy: -68.209 Base-Backbone interact. energy: -0.057 local terms energy: -80.096125 where: bonds (distance) C4'-P energy: -13.836 bonds (distance) P-C4' energy: -16.759 flat angles C4'-P-C4' energy: -18.637 flat angles P-C4'-P energy: -12.972 tors. eta vs tors. theta energy: -17.893 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: 6, replica: 3 ===================================== Write number: 437 Temperature: 1.150000 Total energy: -186.947244 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -186.947244 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -187.124600 (E_RNA) where: Base-Base interactions energy: -118.847 where: short stacking energy: -57.653 Base-Backbone interact. energy: -0.937 local terms energy: -67.340343 where: bonds (distance) C4'-P energy: -15.570 bonds (distance) P-C4' energy: -13.318 flat angles C4'-P-C4' energy: -18.190 flat angles P-C4'-P energy: -7.869 tors. eta vs tors. theta energy: -12.393 Dist. restrs. and SS energy: 0.177 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 437 Temperature: 1.200000 Total energy: -201.015219 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -201.015219 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -201.081163 (E_RNA) where: Base-Base interactions energy: -128.644 where: short stacking energy: -64.403 Base-Backbone interact. energy: -0.004 local terms energy: -72.433700 where: bonds (distance) C4'-P energy: -13.985 bonds (distance) P-C4' energy: -13.972 flat angles C4'-P-C4' energy: -16.493 flat angles P-C4'-P energy: -12.962 tors. eta vs tors. theta energy: -15.022 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: 2 ===================================== Write number: 437 Temperature: 1.250000 Total energy: -188.477359 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -188.477359 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -188.995159 (E_RNA) where: Base-Base interactions energy: -122.989 where: short stacking energy: -52.660 Base-Backbone interact. energy: -0.159 local terms energy: -65.847342 where: bonds (distance) C4'-P energy: -16.506 bonds (distance) P-C4' energy: -16.821 flat angles C4'-P-C4' energy: -15.458 flat angles P-C4'-P energy: -7.118 tors. eta vs tors. theta energy: -9.945 Dist. restrs. and SS energy: 0.518 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 437 Temperature: 1.300000 Total energy: -154.204744 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -154.204744 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -154.395538 (E_RNA) where: Base-Base interactions energy: -85.235 where: short stacking energy: -37.545 Base-Backbone interact. energy: -0.489 local terms energy: -68.672000 where: bonds (distance) C4'-P energy: -17.024 bonds (distance) P-C4' energy: -16.809 flat angles C4'-P-C4' energy: -16.378 flat angles P-C4'-P energy: -12.894 tors. eta vs tors. theta energy: -5.566 Dist. restrs. and SS energy: 0.191 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 437 Temperature: 1.350000 Total energy: -167.495522 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -167.495522 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -167.619095 (E_RNA) where: Base-Base interactions energy: -106.016 where: short stacking energy: -54.677 Base-Backbone interact. energy: -0.289 local terms energy: -61.313326 where: bonds (distance) C4'-P energy: -10.217 bonds (distance) P-C4' energy: -19.476 flat angles C4'-P-C4' energy: -11.933 flat angles P-C4'-P energy: -10.169 tors. eta vs tors. theta energy: -9.517 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: 1, replica: 6 ===================================== Write number: 438 Temperature: 0.900000 Total energy: -243.742411 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -243.742411 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -243.829896 (E_RNA) where: Base-Base interactions energy: -163.013 where: short stacking energy: -67.297 Base-Backbone interact. energy: -0.025 local terms energy: -80.791837 where: bonds (distance) C4'-P energy: -16.944 bonds (distance) P-C4' energy: -10.897 flat angles C4'-P-C4' energy: -17.248 flat angles P-C4'-P energy: -12.683 tors. eta vs tors. theta energy: -23.020 Dist. restrs. and SS energy: 0.087 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 438 Temperature: 0.950000 Total energy: -235.653258 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -235.653258 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -236.075089 (E_RNA) where: Base-Base interactions energy: -164.933 where: short stacking energy: -68.930 Base-Backbone interact. energy: -0.246 local terms energy: -70.895946 where: bonds (distance) C4'-P energy: -14.764 bonds (distance) P-C4' energy: -13.678 flat angles C4'-P-C4' energy: -15.002 flat angles P-C4'-P energy: -6.273 tors. eta vs tors. theta energy: -21.179 Dist. restrs. and SS energy: 0.422 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 438 Temperature: 1.000000 Total energy: -230.659314 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -230.659314 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -231.090955 (E_RNA) where: Base-Base interactions energy: -156.762 where: short stacking energy: -64.883 Base-Backbone interact. energy: -0.083 local terms energy: -74.245578 where: bonds (distance) C4'-P energy: -11.775 bonds (distance) P-C4' energy: -16.466 flat angles C4'-P-C4' energy: -17.058 flat angles P-C4'-P energy: -12.436 tors. eta vs tors. theta energy: -16.511 Dist. restrs. and SS energy: 0.432 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 438 Temperature: 1.050000 Total energy: -210.535705 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -210.535705 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -211.084337 (E_RNA) where: Base-Base interactions energy: -137.800 where: short stacking energy: -65.441 Base-Backbone interact. energy: -0.029 local terms energy: -73.255489 where: bonds (distance) C4'-P energy: -14.220 bonds (distance) P-C4' energy: -13.901 flat angles C4'-P-C4' energy: -15.989 flat angles P-C4'-P energy: -9.241 tors. eta vs tors. theta energy: -19.904 Dist. restrs. and SS energy: 0.549 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 438 Temperature: 1.100000 Total energy: -200.380630 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -200.380630 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -201.098741 (E_RNA) where: Base-Base interactions energy: -127.933 where: short stacking energy: -64.055 Base-Backbone interact. energy: -0.008 local terms energy: -73.158488 where: bonds (distance) C4'-P energy: -13.628 bonds (distance) P-C4' energy: -18.742 flat angles C4'-P-C4' energy: -17.549 flat angles P-C4'-P energy: -8.066 tors. eta vs tors. theta energy: -15.173 Dist. restrs. and SS energy: 0.718 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 438 Temperature: 1.150000 Total energy: -208.617416 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -208.617416 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -208.703158 (E_RNA) where: Base-Base interactions energy: -132.725 where: short stacking energy: -69.129 Base-Backbone interact. energy: -0.609 local terms energy: -75.369248 where: bonds (distance) C4'-P energy: -15.476 bonds (distance) P-C4' energy: -13.066 flat angles C4'-P-C4' energy: -14.459 flat angles P-C4'-P energy: -12.253 tors. eta vs tors. theta energy: -20.115 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: 2 ===================================== Write number: 438 Temperature: 1.200000 Total energy: -160.088548 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -160.088548 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -160.358378 (E_RNA) where: Base-Base interactions energy: -99.769 where: short stacking energy: -50.779 Base-Backbone interact. energy: -0.130 local terms energy: -60.459308 where: bonds (distance) C4'-P energy: -12.238 bonds (distance) P-C4' energy: -14.769 flat angles C4'-P-C4' energy: -14.263 flat angles P-C4'-P energy: -9.237 tors. eta vs tors. theta energy: -9.953 Dist. restrs. and SS energy: 0.270 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 438 Temperature: 1.250000 Total energy: -165.270984 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -165.270984 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -165.353166 (E_RNA) where: Base-Base interactions energy: -97.473 where: short stacking energy: -40.980 Base-Backbone interact. energy: -0.180 local terms energy: -67.699558 where: bonds (distance) C4'-P energy: -12.888 bonds (distance) P-C4' energy: -15.182 flat angles C4'-P-C4' energy: -16.303 flat angles P-C4'-P energy: -13.231 tors. eta vs tors. theta energy: -10.095 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: 5 ===================================== Write number: 438 Temperature: 1.300000 Total energy: -163.567943 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -163.567943 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -163.592326 (E_RNA) where: Base-Base interactions energy: -111.204 where: short stacking energy: -44.770 Base-Backbone interact. energy: 0.367 local terms energy: -52.755758 where: bonds (distance) C4'-P energy: -10.356 bonds (distance) P-C4' energy: -8.906 flat angles C4'-P-C4' energy: -16.066 flat angles P-C4'-P energy: -7.967 tors. eta vs tors. theta energy: -9.461 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: 10, replica: 4 ===================================== Write number: 438 Temperature: 1.350000 Total energy: -167.212223 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -167.212223 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -167.508974 (E_RNA) where: Base-Base interactions energy: -104.952 where: short stacking energy: -43.999 Base-Backbone interact. energy: -0.113 local terms energy: -62.444300 where: bonds (distance) C4'-P energy: -13.674 bonds (distance) P-C4' energy: -12.892 flat angles C4'-P-C4' energy: -17.042 flat angles P-C4'-P energy: -10.094 tors. eta vs tors. theta energy: -8.742 Dist. restrs. and SS energy: 0.297 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 439 Temperature: 0.900000 Total energy: -246.513599 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -246.513599 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -246.997071 (E_RNA) where: Base-Base interactions energy: -166.625 where: short stacking energy: -74.242 Base-Backbone interact. energy: -0.598 local terms energy: -79.773877 where: bonds (distance) C4'-P energy: -15.522 bonds (distance) P-C4' energy: -16.055 flat angles C4'-P-C4' energy: -16.022 flat angles P-C4'-P energy: -10.956 tors. eta vs tors. theta energy: -21.220 Dist. restrs. and SS energy: 0.483 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 439 Temperature: 0.950000 Total energy: -239.107546 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -239.107546 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -239.244404 (E_RNA) where: Base-Base interactions energy: -163.776 where: short stacking energy: -68.014 Base-Backbone interact. energy: -0.798 local terms energy: -74.670239 where: bonds (distance) C4'-P energy: -15.493 bonds (distance) P-C4' energy: -14.770 flat angles C4'-P-C4' energy: -10.781 flat angles P-C4'-P energy: -11.978 tors. eta vs tors. theta energy: -21.647 Dist. restrs. and SS energy: 0.137 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 439 Temperature: 1.000000 Total energy: -230.595266 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -230.595266 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -230.964954 (E_RNA) where: Base-Base interactions energy: -154.862 where: short stacking energy: -66.292 Base-Backbone interact. energy: -0.289 local terms energy: -75.813490 where: bonds (distance) C4'-P energy: -13.202 bonds (distance) P-C4' energy: -15.675 flat angles C4'-P-C4' energy: -15.156 flat angles P-C4'-P energy: -11.062 tors. eta vs tors. theta energy: -20.718 Dist. restrs. and SS energy: 0.370 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 439 Temperature: 1.050000 Total energy: -226.839717 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -226.839717 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -226.873359 (E_RNA) where: Base-Base interactions energy: -149.274 where: short stacking energy: -56.879 Base-Backbone interact. energy: -0.125 local terms energy: -77.474538 where: bonds (distance) C4'-P energy: -15.649 bonds (distance) P-C4' energy: -16.329 flat angles C4'-P-C4' energy: -12.871 flat angles P-C4'-P energy: -11.865 tors. eta vs tors. theta energy: -20.761 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: 3 ===================================== Write number: 439 Temperature: 1.100000 Total energy: -193.073714 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -193.073714 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -193.124496 (E_RNA) where: Base-Base interactions energy: -125.585 where: short stacking energy: -60.094 Base-Backbone interact. energy: -0.107 local terms energy: -67.432445 where: bonds (distance) C4'-P energy: -16.151 bonds (distance) P-C4' energy: -16.216 flat angles C4'-P-C4' energy: -11.319 flat angles P-C4'-P energy: -9.521 tors. eta vs tors. theta energy: -14.225 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: 6, replica: 10 ===================================== Write number: 439 Temperature: 1.150000 Total energy: -189.135882 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -189.135882 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -189.154469 (E_RNA) where: Base-Base interactions energy: -120.150 where: short stacking energy: -48.024 Base-Backbone interact. energy: -0.844 local terms energy: -68.161028 where: bonds (distance) C4'-P energy: -12.417 bonds (distance) P-C4' energy: -14.855 flat angles C4'-P-C4' energy: -14.360 flat angles P-C4'-P energy: -10.486 tors. eta vs tors. theta energy: -16.043 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: 2 ===================================== Write number: 439 Temperature: 1.200000 Total energy: -174.849467 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -174.849467 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -174.972406 (E_RNA) where: Base-Base interactions energy: -108.577 where: short stacking energy: -50.292 Base-Backbone interact. energy: 0.263 local terms energy: -66.658141 where: bonds (distance) C4'-P energy: -14.258 bonds (distance) P-C4' energy: -14.644 flat angles C4'-P-C4' energy: -13.448 flat angles P-C4'-P energy: -9.815 tors. eta vs tors. theta energy: -14.494 Dist. restrs. and SS energy: 0.123 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 439 Temperature: 1.250000 Total energy: -159.211691 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -159.211691 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -159.450708 (E_RNA) where: Base-Base interactions energy: -97.641 where: short stacking energy: -44.848 Base-Backbone interact. energy: -0.159 local terms energy: -61.651138 where: bonds (distance) C4'-P energy: -17.365 bonds (distance) P-C4' energy: -10.886 flat angles C4'-P-C4' energy: -13.124 flat angles P-C4'-P energy: -11.170 tors. eta vs tors. theta energy: -9.106 Dist. restrs. and SS energy: 0.239 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 439 Temperature: 1.300000 Total energy: -163.819103 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -163.819103 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -164.403205 (E_RNA) where: Base-Base interactions energy: -104.075 where: short stacking energy: -49.186 Base-Backbone interact. energy: 0.168 local terms energy: -60.496244 where: bonds (distance) C4'-P energy: -17.028 bonds (distance) P-C4' energy: -12.583 flat angles C4'-P-C4' energy: -11.655 flat angles P-C4'-P energy: -9.882 tors. eta vs tors. theta energy: -9.348 Dist. restrs. and SS energy: 0.584 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 439 Temperature: 1.350000 Total energy: -161.248647 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -161.248647 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -161.322270 (E_RNA) where: Base-Base interactions energy: -102.373 where: short stacking energy: -44.878 Base-Backbone interact. energy: 1.386 local terms energy: -60.335164 where: bonds (distance) C4'-P energy: -11.014 bonds (distance) P-C4' energy: -13.983 flat angles C4'-P-C4' energy: -13.812 flat angles P-C4'-P energy: -11.007 tors. eta vs tors. theta energy: -10.520 Dist. restrs. and SS energy: 0.074 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 440 Temperature: 0.900000 Total energy: -223.688749 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -223.688749 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -224.128764 (E_RNA) where: Base-Base interactions energy: -142.467 where: short stacking energy: -67.958 Base-Backbone interact. energy: 0.658 local terms energy: -82.319782 where: bonds (distance) C4'-P energy: -14.695 bonds (distance) P-C4' energy: -15.940 flat angles C4'-P-C4' energy: -18.546 flat angles P-C4'-P energy: -12.910 tors. eta vs tors. theta energy: -20.229 Dist. restrs. and SS energy: 0.440 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 440 Temperature: 0.950000 Total energy: -247.005322 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -247.005322 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -247.139678 (E_RNA) where: Base-Base interactions energy: -162.927 where: short stacking energy: -76.885 Base-Backbone interact. energy: -0.007 local terms energy: -84.205809 where: bonds (distance) C4'-P energy: -14.606 bonds (distance) P-C4' energy: -16.670 flat angles C4'-P-C4' energy: -16.092 flat angles P-C4'-P energy: -13.926 tors. eta vs tors. theta energy: -22.912 Dist. restrs. and SS energy: 0.134 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 440 Temperature: 1.000000 Total energy: -237.933639 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -237.933639 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -238.177643 (E_RNA) where: Base-Base interactions energy: -162.869 where: short stacking energy: -68.422 Base-Backbone interact. energy: -0.093 local terms energy: -75.215947 where: bonds (distance) C4'-P energy: -14.958 bonds (distance) P-C4' energy: -12.677 flat angles C4'-P-C4' energy: -16.019 flat angles P-C4'-P energy: -9.782 tors. eta vs tors. theta energy: -21.780 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: 4, replica: 7 ===================================== Write number: 440 Temperature: 1.050000 Total energy: -215.630522 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -215.630522 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -215.670867 (E_RNA) where: Base-Base interactions energy: -142.241 where: short stacking energy: -62.490 Base-Backbone interact. energy: -0.003 local terms energy: -73.426926 where: bonds (distance) C4'-P energy: -14.187 bonds (distance) P-C4' energy: -14.134 flat angles C4'-P-C4' energy: -17.531 flat angles P-C4'-P energy: -7.307 tors. eta vs tors. theta energy: -20.268 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: 5, replica: 10 ===================================== Write number: 440 Temperature: 1.100000 Total energy: -197.199875 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -197.199875 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -197.303490 (E_RNA) where: Base-Base interactions energy: -120.861 where: short stacking energy: -63.131 Base-Backbone interact. energy: -1.620 local terms energy: -74.823030 where: bonds (distance) C4'-P energy: -13.203 bonds (distance) P-C4' energy: -15.956 flat angles C4'-P-C4' energy: -14.895 flat angles P-C4'-P energy: -13.099 tors. eta vs tors. theta energy: -17.668 Dist. restrs. and SS energy: 0.104 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 440 Temperature: 1.150000 Total energy: -185.638121 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -185.638121 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -185.638121 (E_RNA) where: Base-Base interactions energy: -125.408 where: short stacking energy: -66.613 Base-Backbone interact. energy: -0.091 local terms energy: -60.138993 where: bonds (distance) C4'-P energy: -12.156 bonds (distance) P-C4' energy: -9.857 flat angles C4'-P-C4' energy: -13.850 flat angles P-C4'-P energy: -8.810 tors. eta vs tors. theta energy: -15.467 Dist. restrs. and SS energy: 0.000 (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: 440 Temperature: 1.200000 Total energy: -177.716563 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -177.716563 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -177.826877 (E_RNA) where: Base-Base interactions energy: -108.812 where: short stacking energy: -48.824 Base-Backbone interact. energy: -0.046 local terms energy: -68.969057 where: bonds (distance) C4'-P energy: -13.482 bonds (distance) P-C4' energy: -17.062 flat angles C4'-P-C4' energy: -15.820 flat angles P-C4'-P energy: -9.829 tors. eta vs tors. theta energy: -12.776 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: 5 ===================================== Write number: 440 Temperature: 1.250000 Total energy: -153.766848 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -153.766848 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -153.832998 (E_RNA) where: Base-Base interactions energy: -89.371 where: short stacking energy: -36.604 Base-Backbone interact. energy: -0.200 local terms energy: -64.261651 where: bonds (distance) C4'-P energy: -13.427 bonds (distance) P-C4' energy: -15.032 flat angles C4'-P-C4' energy: -13.971 flat angles P-C4'-P energy: -9.247 tors. eta vs tors. theta energy: -12.585 Dist. restrs. and SS energy: 0.066 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 440 Temperature: 1.300000 Total energy: -159.102922 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -159.102922 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -159.311266 (E_RNA) where: Base-Base interactions energy: -100.897 where: short stacking energy: -43.566 Base-Backbone interact. energy: 0.245 local terms energy: -58.659454 where: bonds (distance) C4'-P energy: -13.816 bonds (distance) P-C4' energy: -11.847 flat angles C4'-P-C4' energy: -14.916 flat angles P-C4'-P energy: -12.769 tors. eta vs tors. theta energy: -5.312 Dist. restrs. and SS energy: 0.208 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 440 Temperature: 1.350000 Total energy: -154.781278 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -154.781278 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -154.781278 (E_RNA) where: Base-Base interactions energy: -97.242 where: short stacking energy: -39.514 Base-Backbone interact. energy: -0.005 local terms energy: -57.534694 where: bonds (distance) C4'-P energy: -11.997 bonds (distance) P-C4' energy: -13.083 flat angles C4'-P-C4' energy: -13.140 flat angles P-C4'-P energy: -8.460 tors. eta vs tors. theta energy: -10.855 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 441 Temperature: 0.900000 Total energy: -230.096569 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -230.096569 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -230.113383 (E_RNA) where: Base-Base interactions energy: -145.477 where: short stacking energy: -74.411 Base-Backbone interact. energy: -0.072 local terms energy: -84.564018 where: bonds (distance) C4'-P energy: -15.555 bonds (distance) P-C4' energy: -16.852 flat angles C4'-P-C4' energy: -18.859 flat angles P-C4'-P energy: -12.721 tors. eta vs tors. theta energy: -20.576 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: 441 Temperature: 0.950000 Total energy: -237.559772 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -237.559772 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -237.815005 (E_RNA) where: Base-Base interactions energy: -155.167 where: short stacking energy: -69.899 Base-Backbone interact. energy: -0.195 local terms energy: -82.453128 where: bonds (distance) C4'-P energy: -17.480 bonds (distance) P-C4' energy: -17.498 flat angles C4'-P-C4' energy: -12.936 flat angles P-C4'-P energy: -11.531 tors. eta vs tors. theta energy: -23.008 Dist. restrs. and SS energy: 0.255 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 441 Temperature: 1.000000 Total energy: -230.772220 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -230.772220 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -231.201914 (E_RNA) where: Base-Base interactions energy: -150.690 where: short stacking energy: -70.542 Base-Backbone interact. energy: -0.006 local terms energy: -80.506596 where: bonds (distance) C4'-P energy: -11.081 bonds (distance) P-C4' energy: -16.505 flat angles C4'-P-C4' energy: -15.588 flat angles P-C4'-P energy: -14.982 tors. eta vs tors. theta energy: -22.351 Dist. restrs. and SS energy: 0.430 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 441 Temperature: 1.050000 Total energy: -199.324695 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -199.324695 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -199.451245 (E_RNA) where: Base-Base interactions energy: -130.263 where: short stacking energy: -65.677 Base-Backbone interact. energy: -0.023 local terms energy: -69.165533 where: bonds (distance) C4'-P energy: -8.352 bonds (distance) P-C4' energy: -14.798 flat angles C4'-P-C4' energy: -17.557 flat angles P-C4'-P energy: -9.022 tors. eta vs tors. theta energy: -19.436 Dist. restrs. and SS energy: 0.127 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 441 Temperature: 1.100000 Total energy: -207.755444 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -207.755444 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -207.883683 (E_RNA) where: Base-Base interactions energy: -132.890 where: short stacking energy: -58.826 Base-Backbone interact. energy: -0.000 local terms energy: -74.992986 where: bonds (distance) C4'-P energy: -17.571 bonds (distance) P-C4' energy: -18.235 flat angles C4'-P-C4' energy: -12.500 flat angles P-C4'-P energy: -9.383 tors. eta vs tors. theta energy: -17.304 Dist. restrs. and SS energy: 0.128 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 441 Temperature: 1.150000 Total energy: -201.687785 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -201.687785 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -201.693700 (E_RNA) where: Base-Base interactions energy: -138.451 where: short stacking energy: -70.745 Base-Backbone interact. energy: -0.313 local terms energy: -62.929432 where: bonds (distance) C4'-P energy: -13.898 bonds (distance) P-C4' energy: -11.994 flat angles C4'-P-C4' energy: -10.708 flat angles P-C4'-P energy: -9.137 tors. eta vs tors. theta energy: -17.193 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: 3 ===================================== Write number: 441 Temperature: 1.200000 Total energy: -181.851130 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -181.851130 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -181.887541 (E_RNA) where: Base-Base interactions energy: -110.838 where: short stacking energy: -48.856 Base-Backbone interact. energy: -0.234 local terms energy: -70.815453 where: bonds (distance) C4'-P energy: -15.471 bonds (distance) P-C4' energy: -13.891 flat angles C4'-P-C4' energy: -16.451 flat angles P-C4'-P energy: -10.377 tors. eta vs tors. theta energy: -14.626 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: 4 ===================================== Write number: 441 Temperature: 1.250000 Total energy: -190.645729 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -190.645729 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -190.695734 (E_RNA) where: Base-Base interactions energy: -121.200 where: short stacking energy: -57.472 Base-Backbone interact. energy: -0.023 local terms energy: -69.472428 where: bonds (distance) C4'-P energy: -12.594 bonds (distance) P-C4' energy: -16.297 flat angles C4'-P-C4' energy: -12.777 flat angles P-C4'-P energy: -10.620 tors. eta vs tors. theta energy: -17.185 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: 9, replica: 5 ===================================== Write number: 441 Temperature: 1.300000 Total energy: -160.392224 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -160.392224 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -161.806272 (E_RNA) where: Base-Base interactions energy: -97.149 where: short stacking energy: -43.876 Base-Backbone interact. energy: -0.115 local terms energy: -64.542160 where: bonds (distance) C4'-P energy: -10.362 bonds (distance) P-C4' energy: -17.031 flat angles C4'-P-C4' energy: -17.638 flat angles P-C4'-P energy: -8.077 tors. eta vs tors. theta energy: -11.435 Dist. restrs. and SS energy: 1.414 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 441 Temperature: 1.350000 Total energy: -146.246974 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -146.246974 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -146.438663 (E_RNA) where: Base-Base interactions energy: -80.740 where: short stacking energy: -38.452 Base-Backbone interact. energy: 2.408 local terms energy: -68.106434 where: bonds (distance) C4'-P energy: -16.834 bonds (distance) P-C4' energy: -17.960 flat angles C4'-P-C4' energy: -14.996 flat angles P-C4'-P energy: -10.675 tors. eta vs tors. theta energy: -7.641 Dist. restrs. and SS energy: 0.192 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 442 Temperature: 0.900000 Total energy: -241.034067 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -241.034067 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -241.441585 (E_RNA) where: Base-Base interactions energy: -159.576 where: short stacking energy: -72.459 Base-Backbone interact. energy: -0.561 local terms energy: -81.303935 where: bonds (distance) C4'-P energy: -14.081 bonds (distance) P-C4' energy: -17.234 flat angles C4'-P-C4' energy: -16.849 flat angles P-C4'-P energy: -11.005 tors. eta vs tors. theta energy: -22.135 Dist. restrs. and SS energy: 0.408 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 442 Temperature: 0.950000 Total energy: -233.180775 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -233.180775 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -233.245978 (E_RNA) where: Base-Base interactions energy: -150.315 where: short stacking energy: -71.468 Base-Backbone interact. energy: -2.038 local terms energy: -80.893102 where: bonds (distance) C4'-P energy: -17.715 bonds (distance) P-C4' energy: -11.723 flat angles C4'-P-C4' energy: -17.227 flat angles P-C4'-P energy: -11.229 tors. eta vs tors. theta energy: -22.999 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: 3, replica: 9 ===================================== Write number: 442 Temperature: 1.000000 Total energy: -237.399120 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -237.399120 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -237.621506 (E_RNA) where: Base-Base interactions energy: -157.632 where: short stacking energy: -74.333 Base-Backbone interact. energy: -0.125 local terms energy: -79.864059 where: bonds (distance) C4'-P energy: -11.606 bonds (distance) P-C4' energy: -16.772 flat angles C4'-P-C4' energy: -17.002 flat angles P-C4'-P energy: -10.452 tors. eta vs tors. theta energy: -24.031 Dist. restrs. and SS energy: 0.222 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 442 Temperature: 1.050000 Total energy: -213.327950 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -213.327950 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -213.334304 (E_RNA) where: Base-Base interactions energy: -138.343 where: short stacking energy: -67.615 Base-Backbone interact. energy: -0.058 local terms energy: -74.933551 where: bonds (distance) C4'-P energy: -15.103 bonds (distance) P-C4' energy: -15.533 flat angles C4'-P-C4' energy: -16.271 flat angles P-C4'-P energy: -9.200 tors. eta vs tors. theta energy: -18.827 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: 2 ===================================== Write number: 442 Temperature: 1.100000 Total energy: -203.981840 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -203.981840 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -204.013296 (E_RNA) where: Base-Base interactions energy: -129.451 where: short stacking energy: -62.673 Base-Backbone interact. energy: -0.617 local terms energy: -73.945119 where: bonds (distance) C4'-P energy: -11.596 bonds (distance) P-C4' energy: -14.239 flat angles C4'-P-C4' energy: -13.690 flat angles P-C4'-P energy: -14.702 tors. eta vs tors. theta energy: -19.718 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: 7 ===================================== Write number: 442 Temperature: 1.150000 Total energy: -190.447137 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -190.447137 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -190.465071 (E_RNA) where: Base-Base interactions energy: -123.108 where: short stacking energy: -57.969 Base-Backbone interact. energy: -1.134 local terms energy: -66.223284 where: bonds (distance) C4'-P energy: -12.524 bonds (distance) P-C4' energy: -12.746 flat angles C4'-P-C4' energy: -17.181 flat angles P-C4'-P energy: -10.178 tors. eta vs tors. theta energy: -13.594 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: 7, replica: 4 ===================================== Write number: 442 Temperature: 1.200000 Total energy: -166.813523 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -166.813523 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -167.161412 (E_RNA) where: Base-Base interactions energy: -102.167 where: short stacking energy: -48.117 Base-Backbone interact. energy: -0.132 local terms energy: -64.862725 where: bonds (distance) C4'-P energy: -17.675 bonds (distance) P-C4' energy: -17.245 flat angles C4'-P-C4' energy: -10.256 flat angles P-C4'-P energy: -8.178 tors. eta vs tors. theta energy: -11.509 Dist. restrs. and SS energy: 0.348 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 442 Temperature: 1.250000 Total energy: -179.484966 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -179.484966 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -179.557076 (E_RNA) where: Base-Base interactions energy: -105.218 where: short stacking energy: -52.578 Base-Backbone interact. energy: -0.219 local terms energy: -74.120534 where: bonds (distance) C4'-P energy: -15.659 bonds (distance) P-C4' energy: -14.760 flat angles C4'-P-C4' energy: -15.080 flat angles P-C4'-P energy: -13.784 tors. eta vs tors. theta energy: -14.839 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: 442 Temperature: 1.300000 Total energy: -153.669319 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -153.669319 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -153.699163 (E_RNA) where: Base-Base interactions energy: -86.364 where: short stacking energy: -45.105 Base-Backbone interact. energy: -0.083 local terms energy: -67.252299 where: bonds (distance) C4'-P energy: -12.266 bonds (distance) P-C4' energy: -16.350 flat angles C4'-P-C4' energy: -16.934 flat angles P-C4'-P energy: -10.596 tors. eta vs tors. theta energy: -11.106 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: 5 ===================================== Write number: 442 Temperature: 1.350000 Total energy: -156.557747 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -156.557747 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -156.610716 (E_RNA) where: Base-Base interactions energy: -100.980 where: short stacking energy: -42.165 Base-Backbone interact. energy: -0.228 local terms energy: -55.402822 where: bonds (distance) C4'-P energy: -12.740 bonds (distance) P-C4' energy: -15.218 flat angles C4'-P-C4' energy: -11.033 flat angles P-C4'-P energy: -9.951 tors. eta vs tors. theta energy: -6.461 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: 1, replica: 6 ===================================== Write number: 443 Temperature: 0.900000 Total energy: -238.619925 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -238.619925 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -238.663237 (E_RNA) where: Base-Base interactions energy: -160.733 where: short stacking energy: -65.917 Base-Backbone interact. energy: -0.978 local terms energy: -76.951827 where: bonds (distance) C4'-P energy: -14.337 bonds (distance) P-C4' energy: -14.448 flat angles C4'-P-C4' energy: -17.376 flat angles P-C4'-P energy: -10.877 tors. eta vs tors. theta energy: -19.915 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: 9 ===================================== Write number: 443 Temperature: 0.950000 Total energy: -240.514218 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -240.514218 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -240.794870 (E_RNA) where: Base-Base interactions energy: -158.880 where: short stacking energy: -65.637 Base-Backbone interact. energy: -0.030 local terms energy: -81.885353 where: bonds (distance) C4'-P energy: -17.070 bonds (distance) P-C4' energy: -17.576 flat angles C4'-P-C4' energy: -18.003 flat angles P-C4'-P energy: -11.971 tors. eta vs tors. theta energy: -17.265 Dist. restrs. and SS energy: 0.281 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 443 Temperature: 1.000000 Total energy: -221.059082 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -221.059082 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -221.105088 (E_RNA) where: Base-Base interactions energy: -139.121 where: short stacking energy: -60.769 Base-Backbone interact. energy: -0.013 local terms energy: -81.970608 where: bonds (distance) C4'-P energy: -16.051 bonds (distance) P-C4' energy: -16.229 flat angles C4'-P-C4' energy: -18.373 flat angles P-C4'-P energy: -13.149 tors. eta vs tors. theta energy: -18.168 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: 2 ===================================== Write number: 443 Temperature: 1.050000 Total energy: -232.777922 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -232.777922 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -232.911251 (E_RNA) where: Base-Base interactions energy: -160.375 where: short stacking energy: -68.264 Base-Backbone interact. energy: 0.125 local terms energy: -72.661520 where: bonds (distance) C4'-P energy: -13.654 bonds (distance) P-C4' energy: -12.003 flat angles C4'-P-C4' energy: -17.630 flat angles P-C4'-P energy: -10.221 tors. eta vs tors. theta energy: -19.153 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: 5, replica: 10 ===================================== Write number: 443 Temperature: 1.100000 Total energy: -212.467811 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -212.467811 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -213.007975 (E_RNA) where: Base-Base interactions energy: -135.931 where: short stacking energy: -64.547 Base-Backbone interact. energy: -0.008 local terms energy: -77.068923 where: bonds (distance) C4'-P energy: -9.547 bonds (distance) P-C4' energy: -17.076 flat angles C4'-P-C4' energy: -17.320 flat angles P-C4'-P energy: -9.624 tors. eta vs tors. theta energy: -23.502 Dist. restrs. and SS energy: 0.540 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 443 Temperature: 1.150000 Total energy: -183.068895 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -183.068895 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -183.074391 (E_RNA) where: Base-Base interactions energy: -116.281 where: short stacking energy: -55.663 Base-Backbone interact. energy: -0.031 local terms energy: -66.762725 where: bonds (distance) C4'-P energy: -15.566 bonds (distance) P-C4' energy: -15.915 flat angles C4'-P-C4' energy: -13.728 flat angles P-C4'-P energy: -7.485 tors. eta vs tors. theta energy: -14.068 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: 7, replica: 4 ===================================== Write number: 443 Temperature: 1.200000 Total energy: -181.008181 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -181.008181 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -181.008181 (E_RNA) where: Base-Base interactions energy: -111.878 where: short stacking energy: -60.218 Base-Backbone interact. energy: -0.595 local terms energy: -68.534988 where: bonds (distance) C4'-P energy: -13.212 bonds (distance) P-C4' energy: -14.608 flat angles C4'-P-C4' energy: -18.975 flat angles P-C4'-P energy: -5.987 tors. eta vs tors. theta energy: -15.753 Dist. restrs. and SS energy: -0.000 (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: 443 Temperature: 1.250000 Total energy: -182.929963 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -182.929963 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -183.218511 (E_RNA) where: Base-Base interactions energy: -110.184 where: short stacking energy: -55.780 Base-Backbone interact. energy: -0.092 local terms energy: -72.942627 where: bonds (distance) C4'-P energy: -17.740 bonds (distance) P-C4' energy: -17.373 flat angles C4'-P-C4' energy: -18.058 flat angles P-C4'-P energy: -8.992 tors. eta vs tors. theta energy: -10.779 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: 9, replica: 1 ===================================== Write number: 443 Temperature: 1.300000 Total energy: -167.997143 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -167.997143 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -168.021428 (E_RNA) where: Base-Base interactions energy: -112.320 where: short stacking energy: -54.477 Base-Backbone interact. energy: -0.050 local terms energy: -55.651502 where: bonds (distance) C4'-P energy: -9.802 bonds (distance) P-C4' energy: -12.138 flat angles C4'-P-C4' energy: -13.825 flat angles P-C4'-P energy: -8.998 tors. eta vs tors. theta energy: -10.888 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: 10, replica: 5 ===================================== Write number: 443 Temperature: 1.350000 Total energy: -156.476270 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -156.476270 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -156.810127 (E_RNA) where: Base-Base interactions energy: -103.302 where: short stacking energy: -54.001 Base-Backbone interact. energy: -0.013 local terms energy: -53.495511 where: bonds (distance) C4'-P energy: -10.077 bonds (distance) P-C4' energy: -13.098 flat angles C4'-P-C4' energy: -8.323 flat angles P-C4'-P energy: -9.659 tors. eta vs tors. theta energy: -12.338 Dist. restrs. and SS energy: 0.334 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 444 Temperature: 0.900000 Total energy: -241.301852 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -241.301852 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -241.311356 (E_RNA) where: Base-Base interactions energy: -155.275 where: short stacking energy: -67.622 Base-Backbone interact. energy: -0.319 local terms energy: -85.717785 where: bonds (distance) C4'-P energy: -16.660 bonds (distance) P-C4' energy: -17.995 flat angles C4'-P-C4' energy: -16.115 flat angles P-C4'-P energy: -13.213 tors. eta vs tors. theta energy: -21.734 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: 2, replica: 9 ===================================== Write number: 444 Temperature: 0.950000 Total energy: -241.786104 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -241.786104 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -241.923043 (E_RNA) where: Base-Base interactions energy: -157.628 where: short stacking energy: -76.127 Base-Backbone interact. energy: -2.463 local terms energy: -81.831896 where: bonds (distance) C4'-P energy: -15.021 bonds (distance) P-C4' energy: -14.513 flat angles C4'-P-C4' energy: -16.523 flat angles P-C4'-P energy: -12.756 tors. eta vs tors. theta energy: -23.020 Dist. restrs. and SS energy: 0.137 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 444 Temperature: 1.000000 Total energy: -215.672517 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -215.672517 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -216.152559 (E_RNA) where: Base-Base interactions energy: -140.311 where: short stacking energy: -72.501 Base-Backbone interact. energy: -1.407 local terms energy: -74.435002 where: bonds (distance) C4'-P energy: -10.342 bonds (distance) P-C4' energy: -15.014 flat angles C4'-P-C4' energy: -19.568 flat angles P-C4'-P energy: -10.736 tors. eta vs tors. theta energy: -18.775 Dist. restrs. and SS energy: 0.480 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 444 Temperature: 1.050000 Total energy: -210.612006 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -210.612006 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -210.687230 (E_RNA) where: Base-Base interactions energy: -127.358 where: short stacking energy: -58.429 Base-Backbone interact. energy: -0.239 local terms energy: -83.089933 where: bonds (distance) C4'-P energy: -13.369 bonds (distance) P-C4' energy: -16.266 flat angles C4'-P-C4' energy: -19.143 flat angles P-C4'-P energy: -14.094 tors. eta vs tors. theta energy: -20.218 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: 10 ===================================== Write number: 444 Temperature: 1.100000 Total energy: -236.479172 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -236.479172 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -236.744628 (E_RNA) where: Base-Base interactions energy: -159.431 where: short stacking energy: -67.113 Base-Backbone interact. energy: -1.145 local terms energy: -76.168585 where: bonds (distance) C4'-P energy: -17.509 bonds (distance) P-C4' energy: -15.257 flat angles C4'-P-C4' energy: -12.806 flat angles P-C4'-P energy: -11.266 tors. eta vs tors. theta energy: -19.332 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: 7 ===================================== Write number: 444 Temperature: 1.150000 Total energy: -184.017400 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -184.017400 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -184.068260 (E_RNA) where: Base-Base interactions energy: -113.481 where: short stacking energy: -55.209 Base-Backbone interact. energy: -0.256 local terms energy: -70.331870 where: bonds (distance) C4'-P energy: -12.681 bonds (distance) P-C4' energy: -14.155 flat angles C4'-P-C4' energy: -19.123 flat angles P-C4'-P energy: -11.953 tors. eta vs tors. theta energy: -12.419 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: 3 ===================================== Write number: 444 Temperature: 1.200000 Total energy: -191.507273 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -191.507273 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -191.674782 (E_RNA) where: Base-Base interactions energy: -125.408 where: short stacking energy: -59.429 Base-Backbone interact. energy: -0.744 local terms energy: -65.522657 where: bonds (distance) C4'-P energy: -15.297 bonds (distance) P-C4' energy: -12.621 flat angles C4'-P-C4' energy: -11.579 flat angles P-C4'-P energy: -11.429 tors. eta vs tors. theta energy: -14.597 Dist. restrs. and SS energy: 0.168 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 444 Temperature: 1.250000 Total energy: -176.446215 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -176.446215 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -176.582291 (E_RNA) where: Base-Base interactions energy: -113.475 where: short stacking energy: -56.795 Base-Backbone interact. energy: -0.120 local terms energy: -62.987236 where: bonds (distance) C4'-P energy: -14.189 bonds (distance) P-C4' energy: -14.967 flat angles C4'-P-C4' energy: -12.820 flat angles P-C4'-P energy: -10.204 tors. eta vs tors. theta energy: -10.808 Dist. restrs. and SS energy: 0.136 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 444 Temperature: 1.300000 Total energy: -158.152213 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -158.152213 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -158.263478 (E_RNA) where: Base-Base interactions energy: -101.339 where: short stacking energy: -46.422 Base-Backbone interact. energy: -0.318 local terms energy: -56.605642 where: bonds (distance) C4'-P energy: -8.674 bonds (distance) P-C4' energy: -12.213 flat angles C4'-P-C4' energy: -15.437 flat angles P-C4'-P energy: -9.910 tors. eta vs tors. theta energy: -10.372 Dist. restrs. and SS energy: 0.111 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 444 Temperature: 1.350000 Total energy: -147.752853 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -147.752853 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -147.847625 (E_RNA) where: Base-Base interactions energy: -90.651 where: short stacking energy: -47.004 Base-Backbone interact. energy: -0.403 local terms energy: -56.793489 where: bonds (distance) C4'-P energy: -10.898 bonds (distance) P-C4' energy: -16.665 flat angles C4'-P-C4' energy: -11.629 flat angles P-C4'-P energy: -8.871 tors. eta vs tors. theta energy: -8.731 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: 6 ===================================== Write number: 445 Temperature: 0.900000 Total energy: -241.916775 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -241.916775 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -241.988624 (E_RNA) where: Base-Base interactions energy: -161.665 where: short stacking energy: -66.879 Base-Backbone interact. energy: -1.028 local terms energy: -79.295682 where: bonds (distance) C4'-P energy: -12.215 bonds (distance) P-C4' energy: -14.963 flat angles C4'-P-C4' energy: -16.390 flat angles P-C4'-P energy: -13.683 tors. eta vs tors. theta energy: -22.044 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: 9 ===================================== Write number: 445 Temperature: 0.950000 Total energy: -245.344785 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -245.344785 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -245.538964 (E_RNA) where: Base-Base interactions energy: -159.997 where: short stacking energy: -73.908 Base-Backbone interact. energy: -0.028 local terms energy: -85.513053 where: bonds (distance) C4'-P energy: -15.714 bonds (distance) P-C4' energy: -18.117 flat angles C4'-P-C4' energy: -14.772 flat angles P-C4'-P energy: -15.243 tors. eta vs tors. theta energy: -21.666 Dist. restrs. and SS energy: 0.194 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 445 Temperature: 1.000000 Total energy: -215.762611 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -215.762611 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -215.993053 (E_RNA) where: Base-Base interactions energy: -131.834 where: short stacking energy: -66.384 Base-Backbone interact. energy: 0.679 local terms energy: -84.838033 where: bonds (distance) C4'-P energy: -17.525 bonds (distance) P-C4' energy: -15.170 flat angles C4'-P-C4' energy: -18.295 flat angles P-C4'-P energy: -13.164 tors. eta vs tors. theta energy: -20.684 Dist. restrs. and SS energy: 0.230 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 445 Temperature: 1.050000 Total energy: -215.111131 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -215.111131 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -215.168436 (E_RNA) where: Base-Base interactions energy: -138.145 where: short stacking energy: -65.258 Base-Backbone interact. energy: -0.136 local terms energy: -76.888162 where: bonds (distance) C4'-P energy: -16.946 bonds (distance) P-C4' energy: -15.293 flat angles C4'-P-C4' energy: -14.352 flat angles P-C4'-P energy: -11.702 tors. eta vs tors. theta energy: -18.595 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: 10 ===================================== Write number: 445 Temperature: 1.100000 Total energy: -213.901586 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -213.901586 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -214.078507 (E_RNA) where: Base-Base interactions energy: -144.568 where: short stacking energy: -59.377 Base-Backbone interact. energy: -0.178 local terms energy: -69.332059 where: bonds (distance) C4'-P energy: -16.532 bonds (distance) P-C4' energy: -6.965 flat angles C4'-P-C4' energy: -18.287 flat angles P-C4'-P energy: -10.927 tors. eta vs tors. theta energy: -16.620 Dist. restrs. and SS energy: 0.177 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 445 Temperature: 1.150000 Total energy: -186.597546 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -186.597546 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -186.597546 (E_RNA) where: Base-Base interactions energy: -116.806 where: short stacking energy: -66.334 Base-Backbone interact. energy: -0.024 local terms energy: -69.767190 where: bonds (distance) C4'-P energy: -12.135 bonds (distance) P-C4' energy: -15.713 flat angles C4'-P-C4' energy: -14.663 flat angles P-C4'-P energy: -10.682 tors. eta vs tors. theta energy: -16.574 Dist. restrs. and SS energy: 0.000 (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: 445 Temperature: 1.200000 Total energy: -171.818795 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -171.818795 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -171.853398 (E_RNA) where: Base-Base interactions energy: -97.864 where: short stacking energy: -46.011 Base-Backbone interact. energy: -0.537 local terms energy: -73.453093 where: bonds (distance) C4'-P energy: -16.945 bonds (distance) P-C4' energy: -17.820 flat angles C4'-P-C4' energy: -18.644 flat angles P-C4'-P energy: -12.603 tors. eta vs tors. theta energy: -7.441 Dist. restrs. and SS energy: 0.035 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 445 Temperature: 1.250000 Total energy: -190.989291 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -190.989291 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -191.346846 (E_RNA) where: Base-Base interactions energy: -136.072 where: short stacking energy: -59.035 Base-Backbone interact. energy: 0.750 local terms energy: -56.025123 where: bonds (distance) C4'-P energy: -13.592 bonds (distance) P-C4' energy: -11.366 flat angles C4'-P-C4' energy: -9.750 flat angles P-C4'-P energy: -6.530 tors. eta vs tors. theta energy: -14.787 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: 9, replica: 1 ===================================== Write number: 445 Temperature: 1.300000 Total energy: -152.663139 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -152.663139 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -152.663139 (E_RNA) where: Base-Base interactions energy: -91.116 where: short stacking energy: -44.533 Base-Backbone interact. energy: -0.237 local terms energy: -61.309872 where: bonds (distance) C4'-P energy: -13.427 bonds (distance) P-C4' energy: -16.129 flat angles C4'-P-C4' energy: -15.180 flat angles P-C4'-P energy: -9.110 tors. eta vs tors. theta energy: -7.464 Dist. restrs. and SS energy: 0.000 (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: 445 Temperature: 1.350000 Total energy: -137.528155 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -137.528155 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -137.665006 (E_RNA) where: Base-Base interactions energy: -81.237 where: short stacking energy: -37.173 Base-Backbone interact. energy: -1.973 local terms energy: -54.454994 where: bonds (distance) C4'-P energy: -15.807 bonds (distance) P-C4' energy: -13.956 flat angles C4'-P-C4' energy: -13.258 flat angles P-C4'-P energy: -6.578 tors. eta vs tors. theta energy: -4.856 Dist. restrs. and SS energy: 0.137 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 446 Temperature: 0.900000 Total energy: -246.749410 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -246.749410 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -246.808363 (E_RNA) where: Base-Base interactions energy: -171.152 where: short stacking energy: -70.856 Base-Backbone interact. energy: -0.240 local terms energy: -75.416263 where: bonds (distance) C4'-P energy: -12.541 bonds (distance) P-C4' energy: -15.712 flat angles C4'-P-C4' energy: -15.792 flat angles P-C4'-P energy: -10.039 tors. eta vs tors. theta energy: -21.332 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: 2, replica: 9 ===================================== Write number: 446 Temperature: 0.950000 Total energy: -226.604716 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -226.604716 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -226.985165 (E_RNA) where: Base-Base interactions energy: -153.843 where: short stacking energy: -70.324 Base-Backbone interact. energy: -0.215 local terms energy: -72.927147 where: bonds (distance) C4'-P energy: -12.609 bonds (distance) P-C4' energy: -17.806 flat angles C4'-P-C4' energy: -14.966 flat angles P-C4'-P energy: -10.891 tors. eta vs tors. theta energy: -16.656 Dist. restrs. and SS energy: 0.380 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 446 Temperature: 1.000000 Total energy: -233.320664 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -233.320664 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -233.565581 (E_RNA) where: Base-Base interactions energy: -150.211 where: short stacking energy: -71.435 Base-Backbone interact. energy: -0.270 local terms energy: -83.084039 where: bonds (distance) C4'-P energy: -17.140 bonds (distance) P-C4' energy: -17.355 flat angles C4'-P-C4' energy: -15.676 flat angles P-C4'-P energy: -13.082 tors. eta vs tors. theta energy: -19.831 Dist. restrs. and SS energy: 0.245 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 446 Temperature: 1.050000 Total energy: -223.233476 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -223.233476 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -223.310311 (E_RNA) where: Base-Base interactions energy: -152.329 where: short stacking energy: -60.588 Base-Backbone interact. energy: -0.870 local terms energy: -70.111200 where: bonds (distance) C4'-P energy: -17.347 bonds (distance) P-C4' energy: -12.882 flat angles C4'-P-C4' energy: -15.803 flat angles P-C4'-P energy: -6.151 tors. eta vs tors. theta energy: -17.927 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: 5, replica: 3 ===================================== Write number: 446 Temperature: 1.100000 Total energy: -198.038778 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -198.038778 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -198.086975 (E_RNA) where: Base-Base interactions energy: -129.060 where: short stacking energy: -67.379 Base-Backbone interact. energy: -0.012 local terms energy: -69.015303 where: bonds (distance) C4'-P energy: -8.664 bonds (distance) P-C4' energy: -17.445 flat angles C4'-P-C4' energy: -19.281 flat angles P-C4'-P energy: -10.997 tors. eta vs tors. theta energy: -12.628 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: 10 ===================================== Write number: 446 Temperature: 1.150000 Total energy: -196.469008 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -196.469008 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -196.506217 (E_RNA) where: Base-Base interactions energy: -133.863 where: short stacking energy: -70.179 Base-Backbone interact. energy: -0.054 local terms energy: -62.589276 where: bonds (distance) C4'-P energy: -16.205 bonds (distance) P-C4' energy: -13.497 flat angles C4'-P-C4' energy: -6.202 flat angles P-C4'-P energy: -9.402 tors. eta vs tors. theta energy: -17.283 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: 4 ===================================== Write number: 446 Temperature: 1.200000 Total energy: -175.614462 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -175.614462 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -175.956100 (E_RNA) where: Base-Base interactions energy: -109.211 where: short stacking energy: -57.703 Base-Backbone interact. energy: -0.009 local terms energy: -66.735599 where: bonds (distance) C4'-P energy: -16.595 bonds (distance) P-C4' energy: -15.424 flat angles C4'-P-C4' energy: -13.734 flat angles P-C4'-P energy: -10.500 tors. eta vs tors. theta energy: -10.484 Dist. restrs. and SS energy: 0.342 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 446 Temperature: 1.250000 Total energy: -182.163812 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -182.163812 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -182.163812 (E_RNA) where: Base-Base interactions energy: -121.404 where: short stacking energy: -55.592 Base-Backbone interact. energy: -0.917 local terms energy: -59.842960 where: bonds (distance) C4'-P energy: -9.592 bonds (distance) P-C4' energy: -14.437 flat angles C4'-P-C4' energy: -10.443 flat angles P-C4'-P energy: -11.688 tors. eta vs tors. theta energy: -13.684 Dist. restrs. and SS energy: 0.000 (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: 446 Temperature: 1.300000 Total energy: -171.458520 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -171.458520 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -171.475391 (E_RNA) where: Base-Base interactions energy: -111.324 where: short stacking energy: -51.314 Base-Backbone interact. energy: 0.122 local terms energy: -60.272868 where: bonds (distance) C4'-P energy: -13.651 bonds (distance) P-C4' energy: -10.034 flat angles C4'-P-C4' energy: -15.141 flat angles P-C4'-P energy: -10.916 tors. eta vs tors. theta energy: -10.532 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: 10, replica: 5 ===================================== Write number: 446 Temperature: 1.350000 Total energy: -155.226783 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -155.226783 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -155.337900 (E_RNA) where: Base-Base interactions energy: -95.778 where: short stacking energy: -46.586 Base-Backbone interact. energy: -0.080 local terms energy: -59.480536 where: bonds (distance) C4'-P energy: -11.199 bonds (distance) P-C4' energy: -15.756 flat angles C4'-P-C4' energy: -15.635 flat angles P-C4'-P energy: -7.299 tors. eta vs tors. theta energy: -9.592 Dist. restrs. and SS energy: 0.111 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 447 Temperature: 0.900000 Total energy: -250.455094 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -250.455094 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -250.983178 (E_RNA) where: Base-Base interactions energy: -160.400 where: short stacking energy: -79.676 Base-Backbone interact. energy: -0.099 local terms energy: -90.484019 where: bonds (distance) C4'-P energy: -17.802 bonds (distance) P-C4' energy: -16.699 flat angles C4'-P-C4' energy: -17.864 flat angles P-C4'-P energy: -14.010 tors. eta vs tors. theta energy: -24.109 Dist. restrs. and SS energy: 0.528 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 447 Temperature: 0.950000 Total energy: -221.539927 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -221.539927 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -222.015679 (E_RNA) where: Base-Base interactions energy: -140.248 where: short stacking energy: -65.336 Base-Backbone interact. energy: -0.842 local terms energy: -80.925499 where: bonds (distance) C4'-P energy: -13.435 bonds (distance) P-C4' energy: -17.517 flat angles C4'-P-C4' energy: -16.778 flat angles P-C4'-P energy: -13.882 tors. eta vs tors. theta energy: -19.315 Dist. restrs. and SS energy: 0.476 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 447 Temperature: 1.000000 Total energy: -222.820043 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -222.820043 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -222.910070 (E_RNA) where: Base-Base interactions energy: -144.765 where: short stacking energy: -77.039 Base-Backbone interact. energy: -0.248 local terms energy: -77.897627 where: bonds (distance) C4'-P energy: -12.011 bonds (distance) P-C4' energy: -16.935 flat angles C4'-P-C4' energy: -17.660 flat angles P-C4'-P energy: -11.799 tors. eta vs tors. theta energy: -19.492 Dist. restrs. and SS energy: 0.090 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 447 Temperature: 1.050000 Total energy: -227.325249 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -227.325249 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -227.411897 (E_RNA) where: Base-Base interactions energy: -156.237 where: short stacking energy: -68.107 Base-Backbone interact. energy: -0.099 local terms energy: -71.075270 where: bonds (distance) C4'-P energy: -7.486 bonds (distance) P-C4' energy: -18.416 flat angles C4'-P-C4' energy: -18.629 flat angles P-C4'-P energy: -6.847 tors. eta vs tors. theta energy: -19.698 Dist. restrs. and SS energy: 0.087 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 447 Temperature: 1.100000 Total energy: -207.667702 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -207.667702 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -207.727569 (E_RNA) where: Base-Base interactions energy: -133.909 where: short stacking energy: -62.536 Base-Backbone interact. energy: -0.739 local terms energy: -73.078886 where: bonds (distance) C4'-P energy: -14.586 bonds (distance) P-C4' energy: -15.240 flat angles C4'-P-C4' energy: -17.673 flat angles P-C4'-P energy: -7.833 tors. eta vs tors. theta energy: -17.747 Dist. restrs. and SS energy: 0.060 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 447 Temperature: 1.150000 Total energy: -181.538014 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -181.538014 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -181.729197 (E_RNA) where: Base-Base interactions energy: -117.634 where: short stacking energy: -55.057 Base-Backbone interact. energy: -0.508 local terms energy: -63.587768 where: bonds (distance) C4'-P energy: -12.072 bonds (distance) P-C4' energy: -17.802 flat angles C4'-P-C4' energy: -10.206 flat angles P-C4'-P energy: -11.876 tors. eta vs tors. theta energy: -11.632 Dist. restrs. and SS energy: 0.191 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 447 Temperature: 1.200000 Total energy: -183.378983 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -183.378983 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -183.441974 (E_RNA) where: Base-Base interactions energy: -112.622 where: short stacking energy: -60.529 Base-Backbone interact. energy: -0.030 local terms energy: -70.790260 where: bonds (distance) C4'-P energy: -10.888 bonds (distance) P-C4' energy: -16.764 flat angles C4'-P-C4' energy: -13.505 flat angles P-C4'-P energy: -11.215 tors. eta vs tors. theta energy: -18.419 Dist. restrs. and SS energy: 0.063 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 447 Temperature: 1.250000 Total energy: -179.604849 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -179.604849 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -179.848699 (E_RNA) where: Base-Base interactions energy: -111.205 where: short stacking energy: -49.872 Base-Backbone interact. energy: -0.076 local terms energy: -68.567191 where: bonds (distance) C4'-P energy: -14.176 bonds (distance) P-C4' energy: -17.047 flat angles C4'-P-C4' energy: -16.736 flat angles P-C4'-P energy: -10.355 tors. eta vs tors. theta energy: -10.253 Dist. restrs. and SS energy: 0.244 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 447 Temperature: 1.300000 Total energy: -148.238898 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -148.238898 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -148.446232 (E_RNA) where: Base-Base interactions energy: -90.685 where: short stacking energy: -39.021 Base-Backbone interact. energy: -0.187 local terms energy: -57.573890 where: bonds (distance) C4'-P energy: -14.106 bonds (distance) P-C4' energy: -16.716 flat angles C4'-P-C4' energy: -11.456 flat angles P-C4'-P energy: -9.651 tors. eta vs tors. theta energy: -5.644 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: 447 Temperature: 1.350000 Total energy: -151.678453 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -151.678453 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -151.855730 (E_RNA) where: Base-Base interactions energy: -91.163 where: short stacking energy: -36.336 Base-Backbone interact. energy: -0.049 local terms energy: -60.643207 where: bonds (distance) C4'-P energy: -13.497 bonds (distance) P-C4' energy: -16.136 flat angles C4'-P-C4' energy: -12.834 flat angles P-C4'-P energy: -10.187 tors. eta vs tors. theta energy: -7.990 Dist. restrs. and SS energy: 0.177 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 448 Temperature: 0.900000 Total energy: -248.152576 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -248.152576 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -248.339019 (E_RNA) where: Base-Base interactions energy: -168.716 where: short stacking energy: -73.685 Base-Backbone interact. energy: -0.502 local terms energy: -79.121363 where: bonds (distance) C4'-P energy: -13.339 bonds (distance) P-C4' energy: -16.414 flat angles C4'-P-C4' energy: -15.929 flat angles P-C4'-P energy: -12.404 tors. eta vs tors. theta energy: -21.035 Dist. restrs. and SS energy: 0.186 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 448 Temperature: 0.950000 Total energy: -235.781184 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -235.781184 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -235.884160 (E_RNA) where: Base-Base interactions energy: -160.288 where: short stacking energy: -66.600 Base-Backbone interact. energy: -0.593 local terms energy: -75.003375 where: bonds (distance) C4'-P energy: -10.443 bonds (distance) P-C4' energy: -14.575 flat angles C4'-P-C4' energy: -18.585 flat angles P-C4'-P energy: -9.474 tors. eta vs tors. theta energy: -21.927 Dist. restrs. and SS energy: 0.103 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 448 Temperature: 1.000000 Total energy: -233.320492 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -233.320492 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -233.484920 (E_RNA) where: Base-Base interactions energy: -159.506 where: short stacking energy: -70.804 Base-Backbone interact. energy: -0.003 local terms energy: -73.975508 where: bonds (distance) C4'-P energy: -13.708 bonds (distance) P-C4' energy: -13.046 flat angles C4'-P-C4' energy: -17.980 flat angles P-C4'-P energy: -9.119 tors. eta vs tors. theta energy: -20.122 Dist. restrs. and SS energy: 0.164 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 448 Temperature: 1.050000 Total energy: -224.095342 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -224.095342 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -224.111433 (E_RNA) where: Base-Base interactions energy: -147.175 where: short stacking energy: -70.068 Base-Backbone interact. energy: -0.014 local terms energy: -76.922067 where: bonds (distance) C4'-P energy: -16.990 bonds (distance) P-C4' energy: -17.696 flat angles C4'-P-C4' energy: -15.419 flat angles P-C4'-P energy: -8.874 tors. eta vs tors. theta energy: -17.943 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: 448 Temperature: 1.100000 Total energy: -217.684841 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -217.684841 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -217.684841 (E_RNA) where: Base-Base interactions energy: -138.779 where: short stacking energy: -72.596 Base-Backbone interact. energy: -0.847 local terms energy: -78.059432 where: bonds (distance) C4'-P energy: -14.595 bonds (distance) P-C4' energy: -16.350 flat angles C4'-P-C4' energy: -16.662 flat angles P-C4'-P energy: -10.770 tors. eta vs tors. theta energy: -19.683 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: 6, replica: 4 ===================================== Write number: 448 Temperature: 1.150000 Total energy: -204.302167 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -204.302167 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -204.398598 (E_RNA) where: Base-Base interactions energy: -139.006 where: short stacking energy: -55.638 Base-Backbone interact. energy: -0.156 local terms energy: -65.236245 where: bonds (distance) C4'-P energy: -11.071 bonds (distance) P-C4' energy: -14.889 flat angles C4'-P-C4' energy: -14.339 flat angles P-C4'-P energy: -11.430 tors. eta vs tors. theta energy: -13.507 Dist. restrs. and SS energy: 0.096 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 448 Temperature: 1.200000 Total energy: -179.682416 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -179.682416 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -180.069381 (E_RNA) where: Base-Base interactions energy: -103.975 where: short stacking energy: -51.141 Base-Backbone interact. energy: -0.423 local terms energy: -75.670709 where: bonds (distance) C4'-P energy: -16.133 bonds (distance) P-C4' energy: -14.004 flat angles C4'-P-C4' energy: -14.503 flat angles P-C4'-P energy: -14.276 tors. eta vs tors. theta energy: -16.755 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: 10 ===================================== Write number: 448 Temperature: 1.250000 Total energy: -199.196047 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -199.196047 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -199.452701 (E_RNA) where: Base-Base interactions energy: -133.898 where: short stacking energy: -63.280 Base-Backbone interact. energy: -0.114 local terms energy: -65.441242 where: bonds (distance) C4'-P energy: -13.676 bonds (distance) P-C4' energy: -15.137 flat angles C4'-P-C4' energy: -13.685 flat angles P-C4'-P energy: -6.332 tors. eta vs tors. theta energy: -16.610 Dist. restrs. and SS energy: 0.257 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 448 Temperature: 1.300000 Total energy: -164.480126 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -164.480126 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -164.521914 (E_RNA) where: Base-Base interactions energy: -113.941 where: short stacking energy: -49.325 Base-Backbone interact. energy: 0.319 local terms energy: -50.899464 where: bonds (distance) C4'-P energy: -10.043 bonds (distance) P-C4' energy: -10.284 flat angles C4'-P-C4' energy: -14.446 flat angles P-C4'-P energy: -7.243 tors. eta vs tors. theta energy: -8.885 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: 10, replica: 5 ===================================== Write number: 448 Temperature: 1.350000 Total energy: -160.311907 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -160.311907 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -160.693489 (E_RNA) where: Base-Base interactions energy: -100.565 where: short stacking energy: -48.387 Base-Backbone interact. energy: -0.294 local terms energy: -59.834974 where: bonds (distance) C4'-P energy: -12.713 bonds (distance) P-C4' energy: -12.553 flat angles C4'-P-C4' energy: -14.890 flat angles P-C4'-P energy: -9.176 tors. eta vs tors. theta energy: -10.503 Dist. restrs. and SS energy: 0.382 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 449 Temperature: 0.900000 Total energy: -239.733255 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -239.733255 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -239.982076 (E_RNA) where: Base-Base interactions energy: -162.995 where: short stacking energy: -76.883 Base-Backbone interact. energy: -0.008 local terms energy: -76.979230 where: bonds (distance) C4'-P energy: -14.399 bonds (distance) P-C4' energy: -14.927 flat angles C4'-P-C4' energy: -14.057 flat angles P-C4'-P energy: -13.185 tors. eta vs tors. theta energy: -20.412 Dist. restrs. and SS energy: 0.249 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 449 Temperature: 0.950000 Total energy: -247.096782 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -247.096782 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -247.316412 (E_RNA) where: Base-Base interactions energy: -165.015 where: short stacking energy: -68.266 Base-Backbone interact. energy: -0.322 local terms energy: -81.979211 where: bonds (distance) C4'-P energy: -13.422 bonds (distance) P-C4' energy: -14.913 flat angles C4'-P-C4' energy: -17.829 flat angles P-C4'-P energy: -14.202 tors. eta vs tors. theta energy: -21.613 Dist. restrs. and SS energy: 0.220 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 449 Temperature: 1.000000 Total energy: -232.958394 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -232.958394 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -233.000385 (E_RNA) where: Base-Base interactions energy: -159.714 where: short stacking energy: -70.998 Base-Backbone interact. energy: -0.037 local terms energy: -73.248677 where: bonds (distance) C4'-P energy: -10.103 bonds (distance) P-C4' energy: -16.719 flat angles C4'-P-C4' energy: -14.930 flat angles P-C4'-P energy: -11.494 tors. eta vs tors. theta energy: -20.002 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: 449 Temperature: 1.050000 Total energy: -235.393406 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -235.393406 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -235.401471 (E_RNA) where: Base-Base interactions energy: -158.674 where: short stacking energy: -70.532 Base-Backbone interact. energy: -0.993 local terms energy: -75.735070 where: bonds (distance) C4'-P energy: -12.236 bonds (distance) P-C4' energy: -17.957 flat angles C4'-P-C4' energy: -15.378 flat angles P-C4'-P energy: -9.076 tors. eta vs tors. theta energy: -21.089 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: 5, replica: 2 ===================================== Write number: 449 Temperature: 1.100000 Total energy: -212.369563 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -212.369563 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -212.714211 (E_RNA) where: Base-Base interactions energy: -140.043 where: short stacking energy: -65.821 Base-Backbone interact. energy: -0.318 local terms energy: -72.353043 where: bonds (distance) C4'-P energy: -13.368 bonds (distance) P-C4' energy: -13.690 flat angles C4'-P-C4' energy: -17.520 flat angles P-C4'-P energy: -12.559 tors. eta vs tors. theta energy: -15.215 Dist. restrs. and SS energy: 0.345 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 449 Temperature: 1.150000 Total energy: -205.092797 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -205.092797 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -205.428380 (E_RNA) where: Base-Base interactions energy: -135.512 where: short stacking energy: -66.504 Base-Backbone interact. energy: -0.624 local terms energy: -69.292255 where: bonds (distance) C4'-P energy: -14.846 bonds (distance) P-C4' energy: -13.289 flat angles C4'-P-C4' energy: -14.293 flat angles P-C4'-P energy: -8.400 tors. eta vs tors. theta energy: -18.464 Dist. restrs. and SS energy: 0.336 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 449 Temperature: 1.200000 Total energy: -169.039183 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -169.039183 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -169.447027 (E_RNA) where: Base-Base interactions energy: -100.363 where: short stacking energy: -47.983 Base-Backbone interact. energy: -0.622 local terms energy: -68.462347 where: bonds (distance) C4'-P energy: -14.916 bonds (distance) P-C4' energy: -14.834 flat angles C4'-P-C4' energy: -16.696 flat angles P-C4'-P energy: -8.820 tors. eta vs tors. theta energy: -13.196 Dist. restrs. and SS energy: 0.408 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 449 Temperature: 1.250000 Total energy: -186.641946 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -186.641946 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -186.641946 (E_RNA) where: Base-Base interactions energy: -126.838 where: short stacking energy: -53.092 Base-Backbone interact. energy: -0.182 local terms energy: -59.621148 where: bonds (distance) C4'-P energy: -11.420 bonds (distance) P-C4' energy: -11.048 flat angles C4'-P-C4' energy: -11.282 flat angles P-C4'-P energy: -12.439 tors. eta vs tors. theta energy: -13.433 Dist. restrs. and SS energy: 0.000 (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: 449 Temperature: 1.300000 Total energy: -175.334239 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -175.334239 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -175.476917 (E_RNA) where: Base-Base interactions energy: -108.750 where: short stacking energy: -49.106 Base-Backbone interact. energy: -0.036 local terms energy: -66.690782 where: bonds (distance) C4'-P energy: -13.982 bonds (distance) P-C4' energy: -17.653 flat angles C4'-P-C4' energy: -13.332 flat angles P-C4'-P energy: -12.764 tors. eta vs tors. theta energy: -8.960 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: 10, replica: 5 ===================================== Write number: 449 Temperature: 1.350000 Total energy: -177.150921 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -177.150921 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -177.253963 (E_RNA) where: Base-Base interactions energy: -110.312 where: short stacking energy: -58.719 Base-Backbone interact. energy: -0.103 local terms energy: -66.838694 where: bonds (distance) C4'-P energy: -17.190 bonds (distance) P-C4' energy: -15.212 flat angles C4'-P-C4' energy: -10.360 flat angles P-C4'-P energy: -12.050 tors. eta vs tors. theta energy: -12.027 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: 1, replica: 8 ===================================== Write number: 450 Temperature: 0.900000 Total energy: -240.075314 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -240.075314 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -240.136196 (E_RNA) where: Base-Base interactions energy: -158.565 where: short stacking energy: -61.243 Base-Backbone interact. energy: -1.017 local terms energy: -80.553614 where: bonds (distance) C4'-P energy: -16.229 bonds (distance) P-C4' energy: -16.917 flat angles C4'-P-C4' energy: -18.111 flat angles P-C4'-P energy: -11.165 tors. eta vs tors. theta energy: -18.132 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: 6 ===================================== Write number: 450 Temperature: 0.950000 Total energy: -242.530510 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -242.530510 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -243.128317 (E_RNA) where: Base-Base interactions energy: -165.989 where: short stacking energy: -67.554 Base-Backbone interact. energy: -0.045 local terms energy: -77.093755 where: bonds (distance) C4'-P energy: -17.576 bonds (distance) P-C4' energy: -13.695 flat angles C4'-P-C4' energy: -17.371 flat angles P-C4'-P energy: -6.312 tors. eta vs tors. theta energy: -22.140 Dist. restrs. and SS energy: 0.598 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 450 Temperature: 1.000000 Total energy: -225.006968 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -225.006968 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -225.112242 (E_RNA) where: Base-Base interactions energy: -147.744 where: short stacking energy: -69.043 Base-Backbone interact. energy: -0.727 local terms energy: -76.641513 where: bonds (distance) C4'-P energy: -18.763 bonds (distance) P-C4' energy: -13.683 flat angles C4'-P-C4' energy: -11.525 flat angles P-C4'-P energy: -10.149 tors. eta vs tors. theta energy: -22.521 Dist. restrs. and SS energy: 0.105 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 450 Temperature: 1.050000 Total energy: -224.481542 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -224.481542 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -224.501651 (E_RNA) where: Base-Base interactions energy: -144.644 where: short stacking energy: -59.119 Base-Backbone interact. energy: -1.253 local terms energy: -78.603907 where: bonds (distance) C4'-P energy: -14.483 bonds (distance) P-C4' energy: -16.907 flat angles C4'-P-C4' energy: -17.299 flat angles P-C4'-P energy: -9.746 tors. eta vs tors. theta energy: -20.168 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: 4 ===================================== Write number: 450 Temperature: 1.100000 Total energy: -207.091057 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -207.091057 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -207.158709 (E_RNA) where: Base-Base interactions energy: -136.160 where: short stacking energy: -60.226 Base-Backbone interact. energy: -0.001 local terms energy: -70.998289 where: bonds (distance) C4'-P energy: -15.525 bonds (distance) P-C4' energy: -10.542 flat angles C4'-P-C4' energy: -13.881 flat angles P-C4'-P energy: -12.137 tors. eta vs tors. theta energy: -18.913 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: 6, replica: 2 ===================================== Write number: 450 Temperature: 1.150000 Total energy: -196.861961 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -196.861961 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -197.070752 (E_RNA) where: Base-Base interactions energy: -130.062 where: short stacking energy: -56.888 Base-Backbone interact. energy: -0.083 local terms energy: -66.926111 where: bonds (distance) C4'-P energy: -15.537 bonds (distance) P-C4' energy: -15.065 flat angles C4'-P-C4' energy: -9.545 flat angles P-C4'-P energy: -8.881 tors. eta vs tors. theta energy: -17.900 Dist. restrs. and SS energy: 0.209 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 450 Temperature: 1.200000 Total energy: -178.098762 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -178.098762 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -178.307600 (E_RNA) where: Base-Base interactions energy: -113.700 where: short stacking energy: -55.305 Base-Backbone interact. energy: -0.074 local terms energy: -64.533273 where: bonds (distance) C4'-P energy: -16.403 bonds (distance) P-C4' energy: -16.753 flat angles C4'-P-C4' energy: -12.770 flat angles P-C4'-P energy: -6.172 tors. eta vs tors. theta energy: -12.436 Dist. restrs. and SS energy: 0.209 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 450 Temperature: 1.250000 Total energy: -175.051268 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -175.051268 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -175.051268 (E_RNA) where: Base-Base interactions energy: -111.682 where: short stacking energy: -49.559 Base-Backbone interact. energy: -0.607 local terms energy: -62.762062 where: bonds (distance) C4'-P energy: -11.029 bonds (distance) P-C4' energy: -14.937 flat angles C4'-P-C4' energy: -18.553 flat angles P-C4'-P energy: -9.414 tors. eta vs tors. theta energy: -8.828 Dist. restrs. and SS energy: 0.000 (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: 450 Temperature: 1.300000 Total energy: -177.229169 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -177.229169 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -177.439912 (E_RNA) where: Base-Base interactions energy: -113.291 where: short stacking energy: -54.245 Base-Backbone interact. energy: -0.020 local terms energy: -64.128742 where: bonds (distance) C4'-P energy: -12.641 bonds (distance) P-C4' energy: -10.122 flat angles C4'-P-C4' energy: -15.705 flat angles P-C4'-P energy: -8.085 tors. eta vs tors. theta energy: -17.575 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: 10, replica: 10 ===================================== Write number: 450 Temperature: 1.350000 Total energy: -157.030622 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -157.030622 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -157.030622 (E_RNA) where: Base-Base interactions energy: -94.204 where: short stacking energy: -41.487 Base-Backbone interact. energy: 0.591 local terms energy: -63.417741 where: bonds (distance) C4'-P energy: -9.375 bonds (distance) P-C4' energy: -17.642 flat angles C4'-P-C4' energy: -17.845 flat angles P-C4'-P energy: -9.854 tors. eta vs tors. theta energy: -8.702 Dist. restrs. and SS energy: 0.000 (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: 451 Temperature: 0.900000 Total energy: -239.166374 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -239.166374 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -239.250436 (E_RNA) where: Base-Base interactions energy: -158.983 where: short stacking energy: -59.936 Base-Backbone interact. energy: -0.691 local terms energy: -79.576444 where: bonds (distance) C4'-P energy: -15.878 bonds (distance) P-C4' energy: -12.674 flat angles C4'-P-C4' energy: -16.865 flat angles P-C4'-P energy: -14.712 tors. eta vs tors. theta energy: -19.448 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: 3 ===================================== Write number: 451 Temperature: 0.950000 Total energy: -237.806659 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -237.806659 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -238.321643 (E_RNA) where: Base-Base interactions energy: -158.895 where: short stacking energy: -66.412 Base-Backbone interact. energy: -0.427 local terms energy: -78.999523 where: bonds (distance) C4'-P energy: -17.114 bonds (distance) P-C4' energy: -11.810 flat angles C4'-P-C4' energy: -20.413 flat angles P-C4'-P energy: -9.013 tors. eta vs tors. theta energy: -20.650 Dist. restrs. and SS energy: 0.515 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 451 Temperature: 1.000000 Total energy: -236.543066 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -236.543066 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -236.734844 (E_RNA) where: Base-Base interactions energy: -153.854 where: short stacking energy: -75.058 Base-Backbone interact. energy: -0.492 local terms energy: -82.388829 where: bonds (distance) C4'-P energy: -17.311 bonds (distance) P-C4' energy: -15.077 flat angles C4'-P-C4' energy: -16.354 flat angles P-C4'-P energy: -13.305 tors. eta vs tors. theta energy: -20.342 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: 4, replica: 9 ===================================== Write number: 451 Temperature: 1.050000 Total energy: -205.058589 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -205.058589 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -205.517870 (E_RNA) where: Base-Base interactions energy: -129.165 where: short stacking energy: -61.783 Base-Backbone interact. energy: -0.006 local terms energy: -76.347234 where: bonds (distance) C4'-P energy: -13.266 bonds (distance) P-C4' energy: -15.211 flat angles C4'-P-C4' energy: -18.908 flat angles P-C4'-P energy: -13.864 tors. eta vs tors. theta energy: -15.100 Dist. restrs. and SS energy: 0.459 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 451 Temperature: 1.100000 Total energy: -207.045454 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -207.045454 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -207.137171 (E_RNA) where: Base-Base interactions energy: -131.374 where: short stacking energy: -62.153 Base-Backbone interact. energy: -0.858 local terms energy: -74.905179 where: bonds (distance) C4'-P energy: -15.828 bonds (distance) P-C4' energy: -12.613 flat angles C4'-P-C4' energy: -16.912 flat angles P-C4'-P energy: -12.845 tors. eta vs tors. theta energy: -16.707 Dist. restrs. and SS energy: 0.092 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 451 Temperature: 1.150000 Total energy: -203.840482 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -203.840482 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -204.417910 (E_RNA) where: Base-Base interactions energy: -141.084 where: short stacking energy: -60.302 Base-Backbone interact. energy: -0.329 local terms energy: -63.004647 where: bonds (distance) C4'-P energy: -13.157 bonds (distance) P-C4' energy: -12.582 flat angles C4'-P-C4' energy: -14.560 flat angles P-C4'-P energy: -8.603 tors. eta vs tors. theta energy: -14.102 Dist. restrs. and SS energy: 0.577 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 451 Temperature: 1.200000 Total energy: -173.797012 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -173.797012 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -173.830198 (E_RNA) where: Base-Base interactions energy: -107.798 where: short stacking energy: -53.483 Base-Backbone interact. energy: -0.614 local terms energy: -65.418976 where: bonds (distance) C4'-P energy: -13.229 bonds (distance) P-C4' energy: -16.303 flat angles C4'-P-C4' energy: -16.954 flat angles P-C4'-P energy: -6.529 tors. eta vs tors. theta energy: -12.404 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: 1 ===================================== Write number: 451 Temperature: 1.250000 Total energy: -166.871136 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -166.871136 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -166.917200 (E_RNA) where: Base-Base interactions energy: -107.715 where: short stacking energy: -48.678 Base-Backbone interact. energy: -1.267 local terms energy: -57.935807 where: bonds (distance) C4'-P energy: -14.922 bonds (distance) P-C4' energy: -13.170 flat angles C4'-P-C4' energy: -10.409 flat angles P-C4'-P energy: -12.026 tors. eta vs tors. theta energy: -7.410 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: 451 Temperature: 1.300000 Total energy: -188.500132 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -188.500132 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -188.553202 (E_RNA) where: Base-Base interactions energy: -126.757 where: short stacking energy: -61.317 Base-Backbone interact. energy: -0.173 local terms energy: -61.622615 where: bonds (distance) C4'-P energy: -8.724 bonds (distance) P-C4' energy: -14.095 flat angles C4'-P-C4' energy: -15.037 flat angles P-C4'-P energy: -7.217 tors. eta vs tors. theta energy: -16.550 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: 10 ===================================== Write number: 451 Temperature: 1.350000 Total energy: -174.150340 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -174.150340 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -174.344261 (E_RNA) where: Base-Base interactions energy: -110.718 where: short stacking energy: -59.365 Base-Backbone interact. energy: -0.050 local terms energy: -63.576538 where: bonds (distance) C4'-P energy: -14.949 bonds (distance) P-C4' energy: -13.066 flat angles C4'-P-C4' energy: -16.145 flat angles P-C4'-P energy: -7.239 tors. eta vs tors. theta energy: -12.177 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: 1, replica: 3 ===================================== Write number: 452 Temperature: 0.900000 Total energy: -239.825678 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -239.825678 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -239.855095 (E_RNA) where: Base-Base interactions energy: -160.588 where: short stacking energy: -66.600 Base-Backbone interact. energy: -0.001 local terms energy: -79.266581 where: bonds (distance) C4'-P energy: -13.513 bonds (distance) P-C4' energy: -17.185 flat angles C4'-P-C4' energy: -18.105 flat angles P-C4'-P energy: -9.353 tors. eta vs tors. theta energy: -21.111 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: 8 ===================================== Write number: 452 Temperature: 0.950000 Total energy: -239.451562 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -239.451562 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -239.583122 (E_RNA) where: Base-Base interactions energy: -154.675 where: short stacking energy: -70.815 Base-Backbone interact. energy: -0.805 local terms energy: -84.102830 where: bonds (distance) C4'-P energy: -17.430 bonds (distance) P-C4' energy: -15.300 flat angles C4'-P-C4' energy: -14.855 flat angles P-C4'-P energy: -14.012 tors. eta vs tors. theta energy: -22.506 Dist. restrs. and SS energy: 0.132 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 452 Temperature: 1.000000 Total energy: -229.802619 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -229.802619 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -230.151026 (E_RNA) where: Base-Base interactions energy: -151.745 where: short stacking energy: -63.971 Base-Backbone interact. energy: -0.735 local terms energy: -77.671662 where: bonds (distance) C4'-P energy: -12.531 bonds (distance) P-C4' energy: -16.390 flat angles C4'-P-C4' energy: -19.231 flat angles P-C4'-P energy: -10.823 tors. eta vs tors. theta energy: -18.696 Dist. restrs. and SS energy: 0.348 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 452 Temperature: 1.050000 Total energy: -214.885647 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -214.885647 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -215.174460 (E_RNA) where: Base-Base interactions energy: -134.256 where: short stacking energy: -68.295 Base-Backbone interact. energy: -0.015 local terms energy: -80.903479 where: bonds (distance) C4'-P energy: -14.783 bonds (distance) P-C4' energy: -17.088 flat angles C4'-P-C4' energy: -18.834 flat angles P-C4'-P energy: -13.113 tors. eta vs tors. theta energy: -17.085 Dist. restrs. and SS energy: 0.289 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 452 Temperature: 1.100000 Total energy: -229.653909 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -229.653909 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -229.729493 (E_RNA) where: Base-Base interactions energy: -153.970 where: short stacking energy: -69.646 Base-Backbone interact. energy: -0.025 local terms energy: -75.734124 where: bonds (distance) C4'-P energy: -9.962 bonds (distance) P-C4' energy: -17.366 flat angles C4'-P-C4' energy: -15.794 flat angles P-C4'-P energy: -10.745 tors. eta vs tors. theta energy: -21.867 Dist. restrs. and SS energy: 0.076 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 452 Temperature: 1.150000 Total energy: -193.931779 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -193.931779 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -194.157762 (E_RNA) where: Base-Base interactions energy: -122.376 where: short stacking energy: -64.636 Base-Backbone interact. energy: -0.161 local terms energy: -71.620462 where: bonds (distance) C4'-P energy: -18.398 bonds (distance) P-C4' energy: -13.385 flat angles C4'-P-C4' energy: -14.517 flat angles P-C4'-P energy: -10.758 tors. eta vs tors. theta energy: -14.563 Dist. restrs. and SS energy: 0.226 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 452 Temperature: 1.200000 Total energy: -165.087797 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -165.087797 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -165.150349 (E_RNA) where: Base-Base interactions energy: -98.291 where: short stacking energy: -48.237 Base-Backbone interact. energy: -0.181 local terms energy: -66.678919 where: bonds (distance) C4'-P energy: -14.416 bonds (distance) P-C4' energy: -17.175 flat angles C4'-P-C4' energy: -14.195 flat angles P-C4'-P energy: -8.182 tors. eta vs tors. theta energy: -12.711 Dist. restrs. and SS energy: 0.063 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 452 Temperature: 1.250000 Total energy: -170.706729 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -170.706729 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -170.892163 (E_RNA) where: Base-Base interactions energy: -115.011 where: short stacking energy: -55.352 Base-Backbone interact. energy: -1.265 local terms energy: -54.616152 where: bonds (distance) C4'-P energy: -13.140 bonds (distance) P-C4' energy: -14.421 flat angles C4'-P-C4' energy: -10.712 flat angles P-C4'-P energy: -2.568 tors. eta vs tors. theta energy: -13.775 Dist. restrs. and SS energy: 0.185 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 452 Temperature: 1.300000 Total energy: -166.998390 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -166.998390 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -167.225481 (E_RNA) where: Base-Base interactions energy: -104.232 where: short stacking energy: -51.069 Base-Backbone interact. energy: -0.491 local terms energy: -62.502738 where: bonds (distance) C4'-P energy: -8.813 bonds (distance) P-C4' energy: -15.557 flat angles C4'-P-C4' energy: -15.024 flat angles P-C4'-P energy: -10.542 tors. eta vs tors. theta energy: -12.565 Dist. restrs. and SS energy: 0.227 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 452 Temperature: 1.350000 Total energy: -165.214310 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -165.214310 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -165.246022 (E_RNA) where: Base-Base interactions energy: -108.751 where: short stacking energy: -50.545 Base-Backbone interact. energy: -0.025 local terms energy: -56.470830 where: bonds (distance) C4'-P energy: -5.610 bonds (distance) P-C4' energy: -10.635 flat angles C4'-P-C4' energy: -13.828 flat angles P-C4'-P energy: -12.005 tors. eta vs tors. theta energy: -14.392 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: 1, replica: 3 ===================================== Write number: 453 Temperature: 0.900000 Total energy: -239.485211 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -239.485211 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -239.701695 (E_RNA) where: Base-Base interactions energy: -159.651 where: short stacking energy: -63.407 Base-Backbone interact. energy: -0.100 local terms energy: -79.951386 where: bonds (distance) C4'-P energy: -14.224 bonds (distance) P-C4' energy: -18.273 flat angles C4'-P-C4' energy: -16.460 flat angles P-C4'-P energy: -9.415 tors. eta vs tors. theta energy: -21.579 Dist. restrs. and SS energy: 0.216 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 453 Temperature: 0.950000 Total energy: -238.826918 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -238.826918 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -238.905537 (E_RNA) where: Base-Base interactions energy: -163.118 where: short stacking energy: -74.867 Base-Backbone interact. energy: -0.144 local terms energy: -75.643791 where: bonds (distance) C4'-P energy: -12.151 bonds (distance) P-C4' energy: -16.026 flat angles C4'-P-C4' energy: -13.873 flat angles P-C4'-P energy: -10.968 tors. eta vs tors. theta energy: -22.626 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: 3, replica: 8 ===================================== Write number: 453 Temperature: 1.000000 Total energy: -230.189213 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -230.189213 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -230.412530 (E_RNA) where: Base-Base interactions energy: -155.877 where: short stacking energy: -68.738 Base-Backbone interact. energy: -0.079 local terms energy: -74.455656 where: bonds (distance) C4'-P energy: -13.212 bonds (distance) P-C4' energy: -15.526 flat angles C4'-P-C4' energy: -16.569 flat angles P-C4'-P energy: -10.537 tors. eta vs tors. theta energy: -18.611 Dist. restrs. and SS energy: 0.223 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 453 Temperature: 1.050000 Total energy: -212.613790 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -212.613790 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -212.985910 (E_RNA) where: Base-Base interactions energy: -141.395 where: short stacking energy: -60.118 Base-Backbone interact. energy: 1.540 local terms energy: -73.130080 where: bonds (distance) C4'-P energy: -11.419 bonds (distance) P-C4' energy: -18.361 flat angles C4'-P-C4' energy: -14.971 flat angles P-C4'-P energy: -9.861 tors. eta vs tors. theta energy: -18.517 Dist. restrs. and SS energy: 0.372 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 453 Temperature: 1.100000 Total energy: -216.939109 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -216.939109 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -217.321085 (E_RNA) where: Base-Base interactions energy: -137.032 where: short stacking energy: -63.497 Base-Backbone interact. energy: -0.559 local terms energy: -79.729822 where: bonds (distance) C4'-P energy: -14.148 bonds (distance) P-C4' energy: -15.977 flat angles C4'-P-C4' energy: -16.993 flat angles P-C4'-P energy: -12.127 tors. eta vs tors. theta energy: -20.485 Dist. restrs. and SS energy: 0.382 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 453 Temperature: 1.150000 Total energy: -164.901932 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -164.901932 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -165.024805 (E_RNA) where: Base-Base interactions energy: -107.534 where: short stacking energy: -53.578 Base-Backbone interact. energy: 3.204 local terms energy: -60.694925 where: bonds (distance) C4'-P energy: -8.873 bonds (distance) P-C4' energy: -16.113 flat angles C4'-P-C4' energy: -17.002 flat angles P-C4'-P energy: -7.792 tors. eta vs tors. theta energy: -10.914 Dist. restrs. and SS energy: 0.123 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 453 Temperature: 1.200000 Total energy: -165.602354 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -165.602354 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -165.708157 (E_RNA) where: Base-Base interactions energy: -101.451 where: short stacking energy: -53.483 Base-Backbone interact. energy: -0.854 local terms energy: -63.402995 where: bonds (distance) C4'-P energy: -15.290 bonds (distance) P-C4' energy: -15.840 flat angles C4'-P-C4' energy: -13.380 flat angles P-C4'-P energy: -6.767 tors. eta vs tors. theta energy: -12.127 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: 8, replica: 10 ===================================== Write number: 453 Temperature: 1.250000 Total energy: -188.628283 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -188.628283 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -188.687307 (E_RNA) where: Base-Base interactions energy: -121.400 where: short stacking energy: -61.085 Base-Backbone interact. energy: -0.543 local terms energy: -66.743680 where: bonds (distance) C4'-P energy: -11.448 bonds (distance) P-C4' energy: -14.381 flat angles C4'-P-C4' energy: -11.346 flat angles P-C4'-P energy: -11.263 tors. eta vs tors. theta energy: -18.307 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: 9, replica: 1 ===================================== Write number: 453 Temperature: 1.300000 Total energy: -159.394641 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -159.394641 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -159.617259 (E_RNA) where: Base-Base interactions energy: -101.818 where: short stacking energy: -53.596 Base-Backbone interact. energy: 0.280 local terms energy: -58.079327 where: bonds (distance) C4'-P energy: -12.759 bonds (distance) P-C4' energy: -12.604 flat angles C4'-P-C4' energy: -15.636 flat angles P-C4'-P energy: -6.743 tors. eta vs tors. theta energy: -10.337 Dist. restrs. and SS energy: 0.223 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 453 Temperature: 1.350000 Total energy: -159.918716 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -159.918716 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -160.021096 (E_RNA) where: Base-Base interactions energy: -100.330 where: short stacking energy: -42.614 Base-Backbone interact. energy: -1.052 local terms energy: -58.639798 where: bonds (distance) C4'-P energy: -12.695 bonds (distance) P-C4' energy: -10.743 flat angles C4'-P-C4' energy: -15.160 flat angles P-C4'-P energy: -9.090 tors. eta vs tors. theta energy: -10.953 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: 1, replica: 3 ===================================== Write number: 454 Temperature: 0.900000 Total energy: -239.810558 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -239.810558 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -240.292196 (E_RNA) where: Base-Base interactions energy: -162.919 where: short stacking energy: -68.750 Base-Backbone interact. energy: 0.121 local terms energy: -77.494151 where: bonds (distance) C4'-P energy: -15.403 bonds (distance) P-C4' energy: -16.785 flat angles C4'-P-C4' energy: -13.307 flat angles P-C4'-P energy: -12.023 tors. eta vs tors. theta energy: -19.976 Dist. restrs. and SS energy: 0.482 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 454 Temperature: 0.950000 Total energy: -238.487499 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -238.487499 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -238.792059 (E_RNA) where: Base-Base interactions energy: -164.662 where: short stacking energy: -69.665 Base-Backbone interact. energy: -0.190 local terms energy: -73.940348 where: bonds (distance) C4'-P energy: -11.886 bonds (distance) P-C4' energy: -15.291 flat angles C4'-P-C4' energy: -11.525 flat angles P-C4'-P energy: -13.321 tors. eta vs tors. theta energy: -21.917 Dist. restrs. and SS energy: 0.305 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 454 Temperature: 1.000000 Total energy: -236.821747 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -236.821747 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -236.946150 (E_RNA) where: Base-Base interactions energy: -166.458 where: short stacking energy: -71.475 Base-Backbone interact. energy: -0.004 local terms energy: -70.484430 where: bonds (distance) C4'-P energy: -14.139 bonds (distance) P-C4' energy: -14.574 flat angles C4'-P-C4' energy: -15.057 flat angles P-C4'-P energy: -8.656 tors. eta vs tors. theta energy: -18.058 Dist. restrs. and SS energy: 0.124 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 454 Temperature: 1.050000 Total energy: -208.709983 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -208.709983 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -208.818303 (E_RNA) where: Base-Base interactions energy: -138.748 where: short stacking energy: -67.895 Base-Backbone interact. energy: -0.055 local terms energy: -70.014568 where: bonds (distance) C4'-P energy: -11.948 bonds (distance) P-C4' energy: -15.062 flat angles C4'-P-C4' energy: -14.589 flat angles P-C4'-P energy: -11.442 tors. eta vs tors. theta energy: -16.974 Dist. restrs. and SS energy: 0.108 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 454 Temperature: 1.100000 Total energy: -228.791480 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -228.791480 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -228.791480 (E_RNA) where: Base-Base interactions energy: -161.439 where: short stacking energy: -66.782 Base-Backbone interact. energy: -0.074 local terms energy: -67.277897 where: bonds (distance) C4'-P energy: -9.547 bonds (distance) P-C4' energy: -14.331 flat angles C4'-P-C4' energy: -16.955 flat angles P-C4'-P energy: -5.716 tors. eta vs tors. theta energy: -20.728 Dist. restrs. and SS energy: 0.000 (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: 454 Temperature: 1.150000 Total energy: -173.224001 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -173.224001 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -173.257818 (E_RNA) where: Base-Base interactions energy: -115.880 where: short stacking energy: -58.207 Base-Backbone interact. energy: 1.269 local terms energy: -58.646906 where: bonds (distance) C4'-P energy: -15.254 bonds (distance) P-C4' energy: -13.309 flat angles C4'-P-C4' energy: -10.324 flat angles P-C4'-P energy: -4.939 tors. eta vs tors. theta energy: -14.821 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: 454 Temperature: 1.200000 Total energy: -168.680090 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -168.680090 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -168.698793 (E_RNA) where: Base-Base interactions energy: -114.898 where: short stacking energy: -56.239 Base-Backbone interact. energy: -0.215 local terms energy: -53.585259 where: bonds (distance) C4'-P energy: -2.900 bonds (distance) P-C4' energy: -12.358 flat angles C4'-P-C4' energy: -15.036 flat angles P-C4'-P energy: -11.989 tors. eta vs tors. theta energy: -11.302 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: 4 ===================================== Write number: 454 Temperature: 1.250000 Total energy: -167.442696 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -167.442696 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -167.481709 (E_RNA) where: Base-Base interactions energy: -104.796 where: short stacking energy: -52.740 Base-Backbone interact. energy: -0.115 local terms energy: -62.569924 where: bonds (distance) C4'-P energy: -11.936 bonds (distance) P-C4' energy: -15.715 flat angles C4'-P-C4' energy: -14.912 flat angles P-C4'-P energy: -7.684 tors. eta vs tors. theta energy: -12.323 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: 5 ===================================== Write number: 454 Temperature: 1.300000 Total energy: -161.651724 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -161.651724 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -161.713250 (E_RNA) where: Base-Base interactions energy: -100.694 where: short stacking energy: -51.282 Base-Backbone interact. energy: -0.137 local terms energy: -60.882230 where: bonds (distance) C4'-P energy: -10.550 bonds (distance) P-C4' energy: -17.355 flat angles C4'-P-C4' energy: -13.673 flat angles P-C4'-P energy: -7.671 tors. eta vs tors. theta energy: -11.633 Dist. restrs. and SS energy: 0.062 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 454 Temperature: 1.350000 Total energy: -171.845639 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -171.845639 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -171.879291 (E_RNA) where: Base-Base interactions energy: -107.744 where: short stacking energy: -51.817 Base-Backbone interact. energy: -0.129 local terms energy: -64.006519 where: bonds (distance) C4'-P energy: -13.166 bonds (distance) P-C4' energy: -16.590 flat angles C4'-P-C4' energy: -11.421 flat angles P-C4'-P energy: -9.659 tors. eta vs tors. theta energy: -13.170 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: 1, replica: 3 ===================================== Write number: 455 Temperature: 0.900000 Total energy: -242.144876 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -242.144876 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -242.442982 (E_RNA) where: Base-Base interactions energy: -162.235 where: short stacking energy: -67.004 Base-Backbone interact. energy: -0.764 local terms energy: -79.443609 where: bonds (distance) C4'-P energy: -15.746 bonds (distance) P-C4' energy: -15.896 flat angles C4'-P-C4' energy: -15.173 flat angles P-C4'-P energy: -10.616 tors. eta vs tors. theta energy: -22.013 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: 2, replica: 6 ===================================== Write number: 455 Temperature: 0.950000 Total energy: -246.846470 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -246.846470 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -246.934332 (E_RNA) where: Base-Base interactions energy: -163.040 where: short stacking energy: -72.456 Base-Backbone interact. energy: -0.659 local terms energy: -83.235172 where: bonds (distance) C4'-P energy: -15.310 bonds (distance) P-C4' energy: -18.122 flat angles C4'-P-C4' energy: -18.408 flat angles P-C4'-P energy: -10.598 tors. eta vs tors. theta energy: -20.797 Dist. restrs. and SS energy: 0.088 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 455 Temperature: 1.000000 Total energy: -235.131581 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -235.131581 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -235.707430 (E_RNA) where: Base-Base interactions energy: -150.982 where: short stacking energy: -73.438 Base-Backbone interact. energy: -0.048 local terms energy: -84.676903 where: bonds (distance) C4'-P energy: -16.609 bonds (distance) P-C4' energy: -15.454 flat angles C4'-P-C4' energy: -17.486 flat angles P-C4'-P energy: -10.081 tors. eta vs tors. theta energy: -25.046 Dist. restrs. and SS energy: 0.576 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 455 Temperature: 1.050000 Total energy: -234.171937 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -234.171937 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -234.313317 (E_RNA) where: Base-Base interactions energy: -153.344 where: short stacking energy: -71.778 Base-Backbone interact. energy: -2.815 local terms energy: -78.154364 where: bonds (distance) C4'-P energy: -15.261 bonds (distance) P-C4' energy: -9.862 flat angles C4'-P-C4' energy: -15.729 flat angles P-C4'-P energy: -14.672 tors. eta vs tors. theta energy: -22.630 Dist. restrs. and SS energy: 0.141 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 455 Temperature: 1.100000 Total energy: -212.270755 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -212.270755 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -212.332984 (E_RNA) where: Base-Base interactions energy: -139.195 where: short stacking energy: -55.015 Base-Backbone interact. energy: -2.034 local terms energy: -71.104085 where: bonds (distance) C4'-P energy: -17.509 bonds (distance) P-C4' energy: -16.617 flat angles C4'-P-C4' energy: -9.062 flat angles P-C4'-P energy: -13.171 tors. eta vs tors. theta energy: -14.745 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: 10 ===================================== Write number: 455 Temperature: 1.150000 Total energy: -179.765831 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -179.765831 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -179.776530 (E_RNA) where: Base-Base interactions energy: -117.946 where: short stacking energy: -54.654 Base-Backbone interact. energy: -0.131 local terms energy: -61.700234 where: bonds (distance) C4'-P energy: -15.513 bonds (distance) P-C4' energy: -14.011 flat angles C4'-P-C4' energy: -14.834 flat angles P-C4'-P energy: -6.329 tors. eta vs tors. theta energy: -11.014 Dist. restrs. and SS energy: 0.011 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 455 Temperature: 1.200000 Total energy: -167.492551 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -167.492551 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -167.659836 (E_RNA) where: Base-Base interactions energy: -107.821 where: short stacking energy: -41.784 Base-Backbone interact. energy: -0.196 local terms energy: -59.643322 where: bonds (distance) C4'-P energy: -18.168 bonds (distance) P-C4' energy: -15.497 flat angles C4'-P-C4' energy: -9.979 flat angles P-C4'-P energy: -7.643 tors. eta vs tors. theta energy: -8.356 Dist. restrs. and SS energy: 0.167 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 455 Temperature: 1.250000 Total energy: -170.176259 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -170.176259 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -170.334713 (E_RNA) where: Base-Base interactions energy: -105.501 where: short stacking energy: -51.214 Base-Backbone interact. energy: -0.284 local terms energy: -64.549604 where: bonds (distance) C4'-P energy: -14.768 bonds (distance) P-C4' energy: -15.846 flat angles C4'-P-C4' energy: -13.335 flat angles P-C4'-P energy: -9.140 tors. eta vs tors. theta energy: -11.461 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: 9, replica: 5 ===================================== Write number: 455 Temperature: 1.300000 Total energy: -164.868249 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -164.868249 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -165.038431 (E_RNA) where: Base-Base interactions energy: -106.895 where: short stacking energy: -46.651 Base-Backbone interact. energy: -0.289 local terms energy: -57.854177 where: bonds (distance) C4'-P energy: -12.119 bonds (distance) P-C4' energy: -15.095 flat angles C4'-P-C4' energy: -15.577 flat angles P-C4'-P energy: -10.304 tors. eta vs tors. theta energy: -4.759 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: 1 ===================================== Write number: 455 Temperature: 1.350000 Total energy: -174.323124 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -174.323124 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -174.374000 (E_RNA) where: Base-Base interactions energy: -111.972 where: short stacking energy: -48.230 Base-Backbone interact. energy: -0.068 local terms energy: -62.333802 where: bonds (distance) C4'-P energy: -10.777 bonds (distance) P-C4' energy: -16.086 flat angles C4'-P-C4' energy: -11.801 flat angles P-C4'-P energy: -11.093 tors. eta vs tors. theta energy: -12.578 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: 3 ===================================== Write number: 456 Temperature: 0.900000 Total energy: -246.056013 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -246.056013 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -246.386399 (E_RNA) where: Base-Base interactions energy: -165.260 where: short stacking energy: -71.875 Base-Backbone interact. energy: -0.978 local terms energy: -80.148541 where: bonds (distance) C4'-P energy: -14.304 bonds (distance) P-C4' energy: -17.270 flat angles C4'-P-C4' energy: -17.008 flat angles P-C4'-P energy: -11.280 tors. eta vs tors. theta energy: -20.287 Dist. restrs. and SS energy: 0.330 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 456 Temperature: 0.950000 Total energy: -239.190074 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -239.190074 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -239.297004 (E_RNA) where: Base-Base interactions energy: -158.880 where: short stacking energy: -67.140 Base-Backbone interact. energy: -0.018 local terms energy: -80.399404 where: bonds (distance) C4'-P energy: -13.862 bonds (distance) P-C4' energy: -16.558 flat angles C4'-P-C4' energy: -17.157 flat angles P-C4'-P energy: -11.379 tors. eta vs tors. theta energy: -21.444 Dist. restrs. and SS energy: 0.107 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 456 Temperature: 1.000000 Total energy: -236.901273 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -236.901273 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -237.183462 (E_RNA) where: Base-Base interactions energy: -155.365 where: short stacking energy: -61.822 Base-Backbone interact. energy: -0.414 local terms energy: -81.403877 where: bonds (distance) C4'-P energy: -16.730 bonds (distance) P-C4' energy: -14.834 flat angles C4'-P-C4' energy: -17.538 flat angles P-C4'-P energy: -13.158 tors. eta vs tors. theta energy: -19.143 Dist. restrs. and SS energy: 0.282 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 456 Temperature: 1.050000 Total energy: -221.751405 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -221.751405 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -221.827410 (E_RNA) where: Base-Base interactions energy: -156.823 where: short stacking energy: -61.525 Base-Backbone interact. energy: -0.120 local terms energy: -64.884658 where: bonds (distance) C4'-P energy: -14.970 bonds (distance) P-C4' energy: -6.807 flat angles C4'-P-C4' energy: -17.508 flat angles P-C4'-P energy: -9.479 tors. eta vs tors. theta energy: -16.122 Dist. restrs. and SS energy: 0.076 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 456 Temperature: 1.100000 Total energy: -213.017737 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -213.017737 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -213.067390 (E_RNA) where: Base-Base interactions energy: -144.436 where: short stacking energy: -69.000 Base-Backbone interact. energy: 0.123 local terms energy: -68.753918 where: bonds (distance) C4'-P energy: -13.190 bonds (distance) P-C4' energy: -17.940 flat angles C4'-P-C4' energy: -10.730 flat angles P-C4'-P energy: -5.246 tors. eta vs tors. theta energy: -21.648 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: 10 ===================================== Write number: 456 Temperature: 1.150000 Total energy: -180.372128 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -180.372128 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -180.372128 (E_RNA) where: Base-Base interactions energy: -110.473 where: short stacking energy: -43.014 Base-Backbone interact. energy: -0.071 local terms energy: -69.827753 where: bonds (distance) C4'-P energy: -16.308 bonds (distance) P-C4' energy: -17.956 flat angles C4'-P-C4' energy: -14.143 flat angles P-C4'-P energy: -12.485 tors. eta vs tors. theta energy: -8.936 Dist. restrs. and SS energy: 0.000 (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: 456 Temperature: 1.200000 Total energy: -182.609537 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -182.609537 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -182.656171 (E_RNA) where: Base-Base interactions energy: -116.977 where: short stacking energy: -53.076 Base-Backbone interact. energy: -0.046 local terms energy: -65.633361 where: bonds (distance) C4'-P energy: -17.669 bonds (distance) P-C4' energy: -12.555 flat angles C4'-P-C4' energy: -13.807 flat angles P-C4'-P energy: -8.730 tors. eta vs tors. theta energy: -12.872 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: 7 ===================================== Write number: 456 Temperature: 1.250000 Total energy: -164.159548 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -164.159548 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -164.281403 (E_RNA) where: Base-Base interactions energy: -96.370 where: short stacking energy: -47.483 Base-Backbone interact. energy: -0.038 local terms energy: -67.872872 where: bonds (distance) C4'-P energy: -12.598 bonds (distance) P-C4' energy: -16.769 flat angles C4'-P-C4' energy: -16.514 flat angles P-C4'-P energy: -7.596 tors. eta vs tors. theta energy: -14.395 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: 9, replica: 1 ===================================== Write number: 456 Temperature: 1.300000 Total energy: -168.884858 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -168.884858 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -169.170818 (E_RNA) where: Base-Base interactions energy: -126.386 where: short stacking energy: -48.738 Base-Backbone interact. energy: 3.249 local terms energy: -46.033584 where: bonds (distance) C4'-P energy: -11.650 bonds (distance) P-C4' energy: -12.865 flat angles C4'-P-C4' energy: -14.542 flat angles P-C4'-P energy: -0.855 tors. eta vs tors. theta energy: -6.122 Dist. restrs. and SS energy: 0.286 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 456 Temperature: 1.350000 Total energy: -150.466744 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -150.466744 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -150.661393 (E_RNA) where: Base-Base interactions energy: -100.459 where: short stacking energy: -44.564 Base-Backbone interact. energy: -0.329 local terms energy: -49.873844 where: bonds (distance) C4'-P energy: -10.413 bonds (distance) P-C4' energy: -8.736 flat angles C4'-P-C4' energy: -13.749 flat angles P-C4'-P energy: -9.871 tors. eta vs tors. theta energy: -7.105 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: 1, replica: 3 ===================================== Write number: 457 Temperature: 0.900000 Total energy: -245.489193 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -245.489193 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -246.169297 (E_RNA) where: Base-Base interactions energy: -158.003 where: short stacking energy: -75.515 Base-Backbone interact. energy: -0.864 local terms energy: -87.303021 where: bonds (distance) C4'-P energy: -18.600 bonds (distance) P-C4' energy: -17.491 flat angles C4'-P-C4' energy: -16.786 flat angles P-C4'-P energy: -12.594 tors. eta vs tors. theta energy: -21.832 Dist. restrs. and SS energy: 0.680 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 457 Temperature: 0.950000 Total energy: -237.043919 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -237.043919 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -237.371340 (E_RNA) where: Base-Base interactions energy: -158.990 where: short stacking energy: -73.653 Base-Backbone interact. energy: -0.885 local terms energy: -77.496777 where: bonds (distance) C4'-P energy: -15.918 bonds (distance) P-C4' energy: -15.444 flat angles C4'-P-C4' energy: -16.889 flat angles P-C4'-P energy: -10.450 tors. eta vs tors. theta energy: -18.796 Dist. restrs. and SS energy: 0.327 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 457 Temperature: 1.000000 Total energy: -242.773489 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -242.773489 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -242.877052 (E_RNA) where: Base-Base interactions energy: -168.870 where: short stacking energy: -71.571 Base-Backbone interact. energy: -0.123 local terms energy: -73.884773 where: bonds (distance) C4'-P energy: -14.814 bonds (distance) P-C4' energy: -11.230 flat angles C4'-P-C4' energy: -19.277 flat angles P-C4'-P energy: -5.170 tors. eta vs tors. theta energy: -23.393 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: 2 ===================================== Write number: 457 Temperature: 1.050000 Total energy: -235.547982 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -235.547982 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -236.192086 (E_RNA) where: Base-Base interactions energy: -159.563 where: short stacking energy: -71.905 Base-Backbone interact. energy: -0.087 local terms energy: -76.541759 where: bonds (distance) C4'-P energy: -14.204 bonds (distance) P-C4' energy: -16.232 flat angles C4'-P-C4' energy: -13.503 flat angles P-C4'-P energy: -12.923 tors. eta vs tors. theta energy: -19.679 Dist. restrs. and SS energy: 0.644 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 457 Temperature: 1.100000 Total energy: -227.541467 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -227.541467 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -228.184380 (E_RNA) where: Base-Base interactions energy: -154.860 where: short stacking energy: -63.590 Base-Backbone interact. energy: -0.790 local terms energy: -72.534121 where: bonds (distance) C4'-P energy: -10.777 bonds (distance) P-C4' energy: -14.726 flat angles C4'-P-C4' energy: -15.281 flat angles P-C4'-P energy: -10.760 tors. eta vs tors. theta energy: -20.990 Dist. restrs. and SS energy: 0.643 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 457 Temperature: 1.150000 Total energy: -195.100969 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -195.100969 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -195.221617 (E_RNA) where: Base-Base interactions energy: -130.284 where: short stacking energy: -60.490 Base-Backbone interact. energy: -0.701 local terms energy: -64.236918 where: bonds (distance) C4'-P energy: -11.113 bonds (distance) P-C4' energy: -13.809 flat angles C4'-P-C4' energy: -16.213 flat angles P-C4'-P energy: -10.384 tors. eta vs tors. theta energy: -12.718 Dist. restrs. and SS energy: 0.121 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 457 Temperature: 1.200000 Total energy: -194.972341 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -194.972341 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -195.029589 (E_RNA) where: Base-Base interactions energy: -124.387 where: short stacking energy: -63.171 Base-Backbone interact. energy: -0.874 local terms energy: -69.769096 where: bonds (distance) C4'-P energy: -12.198 bonds (distance) P-C4' energy: -12.577 flat angles C4'-P-C4' energy: -16.113 flat angles P-C4'-P energy: -14.187 tors. eta vs tors. theta energy: -14.693 Dist. restrs. and SS energy: 0.057 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 457 Temperature: 1.250000 Total energy: -178.784039 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -178.784039 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -178.946238 (E_RNA) where: Base-Base interactions energy: -109.831 where: short stacking energy: -49.406 Base-Backbone interact. energy: -0.200 local terms energy: -68.915189 where: bonds (distance) C4'-P energy: -14.627 bonds (distance) P-C4' energy: -14.585 flat angles C4'-P-C4' energy: -16.445 flat angles P-C4'-P energy: -12.548 tors. eta vs tors. theta energy: -10.710 Dist. restrs. and SS energy: 0.162 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 457 Temperature: 1.300000 Total energy: -160.552034 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -160.552034 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -160.602315 (E_RNA) where: Base-Base interactions energy: -100.939 where: short stacking energy: -35.831 Base-Backbone interact. energy: -0.113 local terms energy: -59.551103 where: bonds (distance) C4'-P energy: -13.346 bonds (distance) P-C4' energy: -13.948 flat angles C4'-P-C4' energy: -15.799 flat angles P-C4'-P energy: -11.351 tors. eta vs tors. theta energy: -5.107 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: 10, replica: 5 ===================================== Write number: 457 Temperature: 1.350000 Total energy: -146.593445 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -146.593445 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -146.694217 (E_RNA) where: Base-Base interactions energy: -87.147 where: short stacking energy: -41.329 Base-Backbone interact. energy: -0.390 local terms energy: -59.157382 where: bonds (distance) C4'-P energy: -12.987 bonds (distance) P-C4' energy: -17.607 flat angles C4'-P-C4' energy: -12.122 flat angles P-C4'-P energy: -3.767 tors. eta vs tors. theta energy: -12.674 Dist. restrs. and SS energy: 0.101 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 458 Temperature: 0.900000 Total energy: -246.749917 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -246.749917 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -246.845404 (E_RNA) where: Base-Base interactions energy: -163.958 where: short stacking energy: -77.759 Base-Backbone interact. energy: -0.030 local terms energy: -82.856564 where: bonds (distance) C4'-P energy: -14.495 bonds (distance) P-C4' energy: -16.347 flat angles C4'-P-C4' energy: -15.203 flat angles P-C4'-P energy: -12.772 tors. eta vs tors. theta energy: -24.040 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: 2, replica: 9 ===================================== Write number: 458 Temperature: 0.950000 Total energy: -226.437082 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -226.437082 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -226.769737 (E_RNA) where: Base-Base interactions energy: -144.229 where: short stacking energy: -63.578 Base-Backbone interact. energy: -1.190 local terms energy: -81.350286 where: bonds (distance) C4'-P energy: -15.749 bonds (distance) P-C4' energy: -17.154 flat angles C4'-P-C4' energy: -17.194 flat angles P-C4'-P energy: -13.860 tors. eta vs tors. theta energy: -17.393 Dist. restrs. and SS energy: 0.333 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 458 Temperature: 1.000000 Total energy: -230.770145 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -230.770145 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -231.121282 (E_RNA) where: Base-Base interactions energy: -155.188 where: short stacking energy: -66.021 Base-Backbone interact. energy: -0.801 local terms energy: -75.131718 where: bonds (distance) C4'-P energy: -11.700 bonds (distance) P-C4' energy: -16.399 flat angles C4'-P-C4' energy: -14.140 flat angles P-C4'-P energy: -11.978 tors. eta vs tors. theta energy: -20.915 Dist. restrs. and SS energy: 0.351 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 458 Temperature: 1.050000 Total energy: -230.410820 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -230.410820 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -230.433371 (E_RNA) where: Base-Base interactions energy: -155.123 where: short stacking energy: -59.208 Base-Backbone interact. energy: -0.026 local terms energy: -75.284228 where: bonds (distance) C4'-P energy: -16.310 bonds (distance) P-C4' energy: -14.258 flat angles C4'-P-C4' energy: -13.970 flat angles P-C4'-P energy: -11.178 tors. eta vs tors. theta energy: -19.568 Dist. restrs. and SS energy: 0.023 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 458 Temperature: 1.100000 Total energy: -210.857901 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -210.857901 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -211.042149 (E_RNA) where: Base-Base interactions energy: -140.682 where: short stacking energy: -56.400 Base-Backbone interact. energy: -0.340 local terms energy: -70.020038 where: bonds (distance) C4'-P energy: -15.961 bonds (distance) P-C4' energy: -14.699 flat angles C4'-P-C4' energy: -12.361 flat angles P-C4'-P energy: -8.016 tors. eta vs tors. theta energy: -18.983 Dist. restrs. and SS energy: 0.184 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 458 Temperature: 1.150000 Total energy: -195.151458 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -195.151458 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -195.179229 (E_RNA) where: Base-Base interactions energy: -134.128 where: short stacking energy: -61.994 Base-Backbone interact. energy: -0.064 local terms energy: -60.986688 where: bonds (distance) C4'-P energy: -8.789 bonds (distance) P-C4' energy: -11.870 flat angles C4'-P-C4' energy: -14.634 flat angles P-C4'-P energy: -9.111 tors. eta vs tors. theta energy: -16.583 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: 1 ===================================== Write number: 458 Temperature: 1.200000 Total energy: -194.335558 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -194.335558 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -194.459368 (E_RNA) where: Base-Base interactions energy: -129.598 where: short stacking energy: -57.633 Base-Backbone interact. energy: -0.076 local terms energy: -64.784563 where: bonds (distance) C4'-P energy: -11.754 bonds (distance) P-C4' energy: -16.678 flat angles C4'-P-C4' energy: -15.651 flat angles P-C4'-P energy: -5.129 tors. eta vs tors. theta energy: -15.572 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: 10 ===================================== Write number: 458 Temperature: 1.250000 Total energy: -175.988686 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -175.988686 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -176.056626 (E_RNA) where: Base-Base interactions energy: -113.153 where: short stacking energy: -52.480 Base-Backbone interact. energy: -0.202 local terms energy: -62.701681 where: bonds (distance) C4'-P energy: -10.337 bonds (distance) P-C4' energy: -15.490 flat angles C4'-P-C4' energy: -15.256 flat angles P-C4'-P energy: -10.516 tors. eta vs tors. theta energy: -11.104 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: 5 ===================================== Write number: 458 Temperature: 1.300000 Total energy: -147.357500 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -147.357500 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -147.393472 (E_RNA) where: Base-Base interactions energy: -93.540 where: short stacking energy: -38.198 Base-Backbone interact. energy: 0.867 local terms energy: -54.720499 where: bonds (distance) C4'-P energy: -13.986 bonds (distance) P-C4' energy: -11.475 flat angles C4'-P-C4' energy: -16.234 flat angles P-C4'-P energy: -9.142 tors. eta vs tors. theta energy: -3.884 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: 7 ===================================== Write number: 458 Temperature: 1.350000 Total energy: -156.436522 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -156.436522 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -156.759712 (E_RNA) where: Base-Base interactions energy: -100.285 where: short stacking energy: -40.992 Base-Backbone interact. energy: -0.005 local terms energy: -56.468930 where: bonds (distance) C4'-P energy: -13.965 bonds (distance) P-C4' energy: -10.355 flat angles C4'-P-C4' energy: -14.203 flat angles P-C4'-P energy: -4.787 tors. eta vs tors. theta energy: -13.160 Dist. restrs. and SS energy: 0.323 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 459 Temperature: 0.900000 Total energy: -247.369261 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -247.369261 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -247.592902 (E_RNA) where: Base-Base interactions energy: -165.352 where: short stacking energy: -70.601 Base-Backbone interact. energy: -0.366 local terms energy: -81.875288 where: bonds (distance) C4'-P energy: -17.543 bonds (distance) P-C4' energy: -16.499 flat angles C4'-P-C4' energy: -13.353 flat angles P-C4'-P energy: -12.172 tors. eta vs tors. theta energy: -22.309 Dist. restrs. and SS energy: 0.224 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 459 Temperature: 0.950000 Total energy: -233.367517 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -233.367517 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -233.665783 (E_RNA) where: Base-Base interactions energy: -154.436 where: short stacking energy: -75.491 Base-Backbone interact. energy: -0.104 local terms energy: -79.125443 where: bonds (distance) C4'-P energy: -11.632 bonds (distance) P-C4' energy: -16.300 flat angles C4'-P-C4' energy: -17.290 flat angles P-C4'-P energy: -10.497 tors. eta vs tors. theta energy: -23.407 Dist. restrs. and SS energy: 0.298 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 459 Temperature: 1.000000 Total energy: -217.058576 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -217.058576 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -217.092304 (E_RNA) where: Base-Base interactions energy: -143.094 where: short stacking energy: -71.166 Base-Backbone interact. energy: -0.792 local terms energy: -73.206435 where: bonds (distance) C4'-P energy: -15.053 bonds (distance) P-C4' energy: -14.500 flat angles C4'-P-C4' energy: -15.466 flat angles P-C4'-P energy: -9.412 tors. eta vs tors. theta energy: -18.775 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: 4, replica: 2 ===================================== Write number: 459 Temperature: 1.050000 Total energy: -205.109714 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -205.109714 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -205.227110 (E_RNA) where: Base-Base interactions energy: -140.081 where: short stacking energy: -60.534 Base-Backbone interact. energy: -0.370 local terms energy: -64.776190 where: bonds (distance) C4'-P energy: -11.981 bonds (distance) P-C4' energy: -13.518 flat angles C4'-P-C4' energy: -14.801 flat angles P-C4'-P energy: -8.689 tors. eta vs tors. theta energy: -15.786 Dist. restrs. and SS energy: 0.117 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 459 Temperature: 1.100000 Total energy: -220.167921 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -220.167921 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -220.273564 (E_RNA) where: Base-Base interactions energy: -152.444 where: short stacking energy: -61.777 Base-Backbone interact. energy: -0.483 local terms energy: -67.346607 where: bonds (distance) C4'-P energy: -12.221 bonds (distance) P-C4' energy: -13.617 flat angles C4'-P-C4' energy: -14.043 flat angles P-C4'-P energy: -9.333 tors. eta vs tors. theta energy: -18.133 Dist. restrs. and SS energy: 0.106 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 459 Temperature: 1.150000 Total energy: -200.875740 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -200.875740 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -201.538385 (E_RNA) where: Base-Base interactions energy: -127.261 where: short stacking energy: -66.638 Base-Backbone interact. energy: -0.013 local terms energy: -74.264449 where: bonds (distance) C4'-P energy: -13.554 bonds (distance) P-C4' energy: -16.057 flat angles C4'-P-C4' energy: -14.437 flat angles P-C4'-P energy: -10.409 tors. eta vs tors. theta energy: -19.807 Dist. restrs. and SS energy: 0.663 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 459 Temperature: 1.200000 Total energy: -190.761298 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -190.761298 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -190.761298 (E_RNA) where: Base-Base interactions energy: -122.295 where: short stacking energy: -59.179 Base-Backbone interact. energy: -0.235 local terms energy: -68.231790 where: bonds (distance) C4'-P energy: -13.431 bonds (distance) P-C4' energy: -15.084 flat angles C4'-P-C4' energy: -14.907 flat angles P-C4'-P energy: -10.309 tors. eta vs tors. theta energy: -14.501 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: 8, replica: 10 ===================================== Write number: 459 Temperature: 1.250000 Total energy: -176.785911 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -176.785911 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -177.319789 (E_RNA) where: Base-Base interactions energy: -119.451 where: short stacking energy: -53.651 Base-Backbone interact. energy: -1.031 local terms energy: -56.837221 where: bonds (distance) C4'-P energy: -15.815 bonds (distance) P-C4' energy: -13.364 flat angles C4'-P-C4' energy: -9.650 flat angles P-C4'-P energy: -5.713 tors. eta vs tors. theta energy: -12.295 Dist. restrs. and SS energy: 0.534 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 459 Temperature: 1.300000 Total energy: -155.909169 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -155.909169 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -156.490808 (E_RNA) where: Base-Base interactions energy: -88.214 where: short stacking energy: -49.750 Base-Backbone interact. energy: -0.250 local terms energy: -68.026269 where: bonds (distance) C4'-P energy: -17.558 bonds (distance) P-C4' energy: -16.705 flat angles C4'-P-C4' energy: -11.461 flat angles P-C4'-P energy: -9.823 tors. eta vs tors. theta energy: -12.478 Dist. restrs. and SS energy: 0.582 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 459 Temperature: 1.350000 Total energy: -153.815377 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -153.815377 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -154.006834 (E_RNA) where: Base-Base interactions energy: -98.812 where: short stacking energy: -43.619 Base-Backbone interact. energy: -0.450 local terms energy: -54.744661 where: bonds (distance) C4'-P energy: -6.371 bonds (distance) P-C4' energy: -16.594 flat angles C4'-P-C4' energy: -12.912 flat angles P-C4'-P energy: -8.155 tors. eta vs tors. theta energy: -10.711 Dist. restrs. and SS energy: 0.191 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 460 Temperature: 0.900000 Total energy: -249.295433 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -249.295433 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -249.575481 (E_RNA) where: Base-Base interactions energy: -161.332 where: short stacking energy: -72.818 Base-Backbone interact. energy: 1.600 local terms energy: -89.843870 where: bonds (distance) C4'-P energy: -14.217 bonds (distance) P-C4' energy: -17.298 flat angles C4'-P-C4' energy: -19.757 flat angles P-C4'-P energy: -13.859 tors. eta vs tors. theta energy: -24.712 Dist. restrs. and SS energy: 0.280 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 460 Temperature: 0.950000 Total energy: -237.725720 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -237.725720 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -237.837617 (E_RNA) where: Base-Base interactions energy: -163.045 where: short stacking energy: -70.861 Base-Backbone interact. energy: -0.071 local terms energy: -74.721878 where: bonds (distance) C4'-P energy: -14.111 bonds (distance) P-C4' energy: -15.297 flat angles C4'-P-C4' energy: -14.473 flat angles P-C4'-P energy: -11.334 tors. eta vs tors. theta energy: -19.507 Dist. restrs. and SS energy: 0.112 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 460 Temperature: 1.000000 Total energy: -223.230534 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -223.230534 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -223.422886 (E_RNA) where: Base-Base interactions energy: -155.609 where: short stacking energy: -69.495 Base-Backbone interact. energy: -0.013 local terms energy: -67.800757 where: bonds (distance) C4'-P energy: -9.196 bonds (distance) P-C4' energy: -16.445 flat angles C4'-P-C4' energy: -13.115 flat angles P-C4'-P energy: -9.298 tors. eta vs tors. theta energy: -19.746 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: 4, replica: 9 ===================================== Write number: 460 Temperature: 1.050000 Total energy: -214.415443 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -214.415443 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -214.945067 (E_RNA) where: Base-Base interactions energy: -138.207 where: short stacking energy: -64.522 Base-Backbone interact. energy: 0.401 local terms energy: -77.138947 where: bonds (distance) C4'-P energy: -15.058 bonds (distance) P-C4' energy: -16.797 flat angles C4'-P-C4' energy: -14.600 flat angles P-C4'-P energy: -11.615 tors. eta vs tors. theta energy: -19.070 Dist. restrs. and SS energy: 0.530 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 460 Temperature: 1.100000 Total energy: -225.796701 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -225.796701 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -225.927356 (E_RNA) where: Base-Base interactions energy: -148.916 where: short stacking energy: -64.327 Base-Backbone interact. energy: 0.156 local terms energy: -77.166929 where: bonds (distance) C4'-P energy: -11.621 bonds (distance) P-C4' energy: -16.576 flat angles C4'-P-C4' energy: -16.173 flat angles P-C4'-P energy: -10.880 tors. eta vs tors. theta energy: -21.917 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: 6, replica: 1 ===================================== Write number: 460 Temperature: 1.150000 Total energy: -203.025295 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -203.025295 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -203.025295 (E_RNA) where: Base-Base interactions energy: -128.492 where: short stacking energy: -60.950 Base-Backbone interact. energy: -0.769 local terms energy: -73.764195 where: bonds (distance) C4'-P energy: -14.898 bonds (distance) P-C4' energy: -15.276 flat angles C4'-P-C4' energy: -15.101 flat angles P-C4'-P energy: -11.121 tors. eta vs tors. theta energy: -17.369 Dist. restrs. and SS energy: 0.000 (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: 460 Temperature: 1.200000 Total energy: -205.339281 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -205.339281 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -205.420293 (E_RNA) where: Base-Base interactions energy: -136.709 where: short stacking energy: -60.075 Base-Backbone interact. energy: -0.080 local terms energy: -68.631345 where: bonds (distance) C4'-P energy: -13.376 bonds (distance) P-C4' energy: -17.393 flat angles C4'-P-C4' energy: -14.187 flat angles P-C4'-P energy: -6.829 tors. eta vs tors. theta energy: -16.846 Dist. restrs. and SS energy: 0.081 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 460 Temperature: 1.250000 Total energy: -185.182650 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -185.182650 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -185.199929 (E_RNA) where: Base-Base interactions energy: -118.045 where: short stacking energy: -55.308 Base-Backbone interact. energy: -0.229 local terms energy: -66.926257 where: bonds (distance) C4'-P energy: -11.651 bonds (distance) P-C4' energy: -17.576 flat angles C4'-P-C4' energy: -15.296 flat angles P-C4'-P energy: -6.233 tors. eta vs tors. theta energy: -16.171 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: 7 ===================================== Write number: 460 Temperature: 1.300000 Total energy: -162.967245 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -162.967245 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -163.072162 (E_RNA) where: Base-Base interactions energy: -106.316 where: short stacking energy: -54.598 Base-Backbone interact. energy: -0.027 local terms energy: -56.729097 where: bonds (distance) C4'-P energy: -13.678 bonds (distance) P-C4' energy: -12.477 flat angles C4'-P-C4' energy: -13.935 flat angles P-C4'-P energy: -2.576 tors. eta vs tors. theta energy: -14.064 Dist. restrs. and SS energy: 0.105 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 460 Temperature: 1.350000 Total energy: -157.444188 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -157.444188 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -157.659921 (E_RNA) where: Base-Base interactions energy: -94.091 where: short stacking energy: -43.617 Base-Backbone interact. energy: -0.170 local terms energy: -63.398644 where: bonds (distance) C4'-P energy: -14.751 bonds (distance) P-C4' energy: -14.086 flat angles C4'-P-C4' energy: -12.803 flat angles P-C4'-P energy: -14.503 tors. eta vs tors. theta energy: -7.256 Dist. restrs. and SS energy: 0.216 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 461 Temperature: 0.900000 Total energy: -250.712910 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -250.712910 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -251.569850 (E_RNA) where: Base-Base interactions energy: -166.693 where: short stacking energy: -74.646 Base-Backbone interact. energy: -0.022 local terms energy: -84.854979 where: bonds (distance) C4'-P energy: -17.409 bonds (distance) P-C4' energy: -18.901 flat angles C4'-P-C4' energy: -16.224 flat angles P-C4'-P energy: -10.349 tors. eta vs tors. theta energy: -21.973 Dist. restrs. and SS energy: 0.857 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 461 Temperature: 0.950000 Total energy: -249.792794 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -249.792794 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -250.217469 (E_RNA) where: Base-Base interactions energy: -179.525 where: short stacking energy: -75.175 Base-Backbone interact. energy: -0.014 local terms energy: -70.678867 where: bonds (distance) C4'-P energy: -11.757 bonds (distance) P-C4' energy: -16.405 flat angles C4'-P-C4' energy: -12.722 flat angles P-C4'-P energy: -11.165 tors. eta vs tors. theta energy: -18.629 Dist. restrs. and SS energy: 0.425 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 461 Temperature: 1.000000 Total energy: -234.248613 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -234.248613 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -234.709999 (E_RNA) where: Base-Base interactions energy: -155.637 where: short stacking energy: -66.532 Base-Backbone interact. energy: -0.841 local terms energy: -78.232146 where: bonds (distance) C4'-P energy: -13.107 bonds (distance) P-C4' energy: -16.407 flat angles C4'-P-C4' energy: -13.890 flat angles P-C4'-P energy: -12.574 tors. eta vs tors. theta energy: -22.254 Dist. restrs. and SS energy: 0.461 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 461 Temperature: 1.050000 Total energy: -213.064231 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -213.064231 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -213.879370 (E_RNA) where: Base-Base interactions energy: -144.095 where: short stacking energy: -63.460 Base-Backbone interact. energy: -0.695 local terms energy: -69.089081 where: bonds (distance) C4'-P energy: -16.526 bonds (distance) P-C4' energy: -13.956 flat angles C4'-P-C4' energy: -13.869 flat angles P-C4'-P energy: -6.497 tors. eta vs tors. theta energy: -18.241 Dist. restrs. and SS energy: 0.815 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 461 Temperature: 1.100000 Total energy: -210.358252 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -210.358252 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -210.362670 (E_RNA) where: Base-Base interactions energy: -135.619 where: short stacking energy: -60.983 Base-Backbone interact. energy: -0.890 local terms energy: -73.853502 where: bonds (distance) C4'-P energy: -13.622 bonds (distance) P-C4' energy: -15.255 flat angles C4'-P-C4' energy: -15.831 flat angles P-C4'-P energy: -11.420 tors. eta vs tors. theta energy: -17.727 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: 10 ===================================== Write number: 461 Temperature: 1.150000 Total energy: -205.060432 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -205.060432 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -205.387911 (E_RNA) where: Base-Base interactions energy: -138.205 where: short stacking energy: -62.962 Base-Backbone interact. energy: -0.118 local terms energy: -67.064629 where: bonds (distance) C4'-P energy: -9.283 bonds (distance) P-C4' energy: -12.910 flat angles C4'-P-C4' energy: -18.201 flat angles P-C4'-P energy: -11.854 tors. eta vs tors. theta energy: -14.816 Dist. restrs. and SS energy: 0.327 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 461 Temperature: 1.200000 Total energy: -176.137647 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -176.137647 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -176.351852 (E_RNA) where: Base-Base interactions energy: -110.907 where: short stacking energy: -53.892 Base-Backbone interact. energy: -0.020 local terms energy: -65.425244 where: bonds (distance) C4'-P energy: -9.965 bonds (distance) P-C4' energy: -16.545 flat angles C4'-P-C4' energy: -16.728 flat angles P-C4'-P energy: -5.949 tors. eta vs tors. theta energy: -16.238 Dist. restrs. and SS energy: 0.214 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 461 Temperature: 1.250000 Total energy: -191.025536 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -191.025536 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -191.058458 (E_RNA) where: Base-Base interactions energy: -132.402 where: short stacking energy: -63.554 Base-Backbone interact. energy: 4.555 local terms energy: -63.211554 where: bonds (distance) C4'-P energy: -13.964 bonds (distance) P-C4' energy: -12.564 flat angles C4'-P-C4' energy: -17.014 flat angles P-C4'-P energy: -6.087 tors. eta vs tors. theta energy: -13.583 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: 9, replica: 7 ===================================== Write number: 461 Temperature: 1.300000 Total energy: -170.117364 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -170.117364 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -170.191102 (E_RNA) where: Base-Base interactions energy: -109.168 where: short stacking energy: -59.913 Base-Backbone interact. energy: -0.032 local terms energy: -60.990565 where: bonds (distance) C4'-P energy: -13.821 bonds (distance) P-C4' energy: -15.410 flat angles C4'-P-C4' energy: -9.880 flat angles P-C4'-P energy: -7.394 tors. eta vs tors. theta energy: -14.486 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: 10, replica: 5 ===================================== Write number: 461 Temperature: 1.350000 Total energy: -166.662634 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -166.662634 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -166.822744 (E_RNA) where: Base-Base interactions energy: -109.792 where: short stacking energy: -44.537 Base-Backbone interact. energy: -0.908 local terms energy: -56.123031 where: bonds (distance) C4'-P energy: -9.944 bonds (distance) P-C4' energy: -15.770 flat angles C4'-P-C4' energy: -15.191 flat angles P-C4'-P energy: -9.172 tors. eta vs tors. theta energy: -6.046 Dist. restrs. and SS energy: 0.160 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 462 Temperature: 0.900000 Total energy: -246.661083 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -246.661083 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -247.079302 (E_RNA) where: Base-Base interactions energy: -161.008 where: short stacking energy: -65.272 Base-Backbone interact. energy: -0.149 local terms energy: -85.921800 where: bonds (distance) C4'-P energy: -16.523 bonds (distance) P-C4' energy: -17.485 flat angles C4'-P-C4' energy: -18.224 flat angles P-C4'-P energy: -12.570 tors. eta vs tors. theta energy: -21.120 Dist. restrs. and SS energy: 0.418 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 462 Temperature: 0.950000 Total energy: -239.090205 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -239.090205 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -239.302339 (E_RNA) where: Base-Base interactions energy: -161.981 where: short stacking energy: -65.972 Base-Backbone interact. energy: -0.947 local terms energy: -76.374682 where: bonds (distance) C4'-P energy: -13.472 bonds (distance) P-C4' energy: -15.898 flat angles C4'-P-C4' energy: -16.493 flat angles P-C4'-P energy: -8.916 tors. eta vs tors. theta energy: -21.595 Dist. restrs. and SS energy: 0.212 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 462 Temperature: 1.000000 Total energy: -222.136555 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -222.136555 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -222.428793 (E_RNA) where: Base-Base interactions energy: -148.680 where: short stacking energy: -62.001 Base-Backbone interact. energy: -0.670 local terms energy: -73.078495 where: bonds (distance) C4'-P energy: -11.845 bonds (distance) P-C4' energy: -16.613 flat angles C4'-P-C4' energy: -13.286 flat angles P-C4'-P energy: -12.317 tors. eta vs tors. theta energy: -19.017 Dist. restrs. and SS energy: 0.292 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 462 Temperature: 1.050000 Total energy: -224.087675 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -224.087675 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -224.666530 (E_RNA) where: Base-Base interactions energy: -153.269 where: short stacking energy: -60.822 Base-Backbone interact. energy: 0.025 local terms energy: -71.422459 where: bonds (distance) C4'-P energy: -12.120 bonds (distance) P-C4' energy: -12.913 flat angles C4'-P-C4' energy: -13.544 flat angles P-C4'-P energy: -14.357 tors. eta vs tors. theta energy: -18.490 Dist. restrs. and SS energy: 0.579 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 462 Temperature: 1.100000 Total energy: -204.686463 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -204.686463 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -205.006639 (E_RNA) where: Base-Base interactions energy: -134.728 where: short stacking energy: -66.349 Base-Backbone interact. energy: -0.227 local terms energy: -70.051035 where: bonds (distance) C4'-P energy: -16.057 bonds (distance) P-C4' energy: -12.512 flat angles C4'-P-C4' energy: -11.491 flat angles P-C4'-P energy: -11.314 tors. eta vs tors. theta energy: -18.677 Dist. restrs. and SS energy: 0.320 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 462 Temperature: 1.150000 Total energy: -198.449587 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -198.449587 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -198.649497 (E_RNA) where: Base-Base interactions energy: -126.035 where: short stacking energy: -57.887 Base-Backbone interact. energy: -0.016 local terms energy: -72.598547 where: bonds (distance) C4'-P energy: -14.686 bonds (distance) P-C4' energy: -12.712 flat angles C4'-P-C4' energy: -15.676 flat angles P-C4'-P energy: -10.265 tors. eta vs tors. theta energy: -19.259 Dist. restrs. and SS energy: 0.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 462 Temperature: 1.200000 Total energy: -198.181038 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -198.181038 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -198.198695 (E_RNA) where: Base-Base interactions energy: -125.850 where: short stacking energy: -60.204 Base-Backbone interact. energy: -0.380 local terms energy: -71.969191 where: bonds (distance) C4'-P energy: -15.791 bonds (distance) P-C4' energy: -18.725 flat angles C4'-P-C4' energy: -10.921 flat angles P-C4'-P energy: -11.985 tors. eta vs tors. theta energy: -14.546 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: 1 ===================================== Write number: 462 Temperature: 1.250000 Total energy: -195.068520 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -195.068520 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -195.068520 (E_RNA) where: Base-Base interactions energy: -128.659 where: short stacking energy: -60.711 Base-Backbone interact. energy: -0.813 local terms energy: -65.596157 where: bonds (distance) C4'-P energy: -10.065 bonds (distance) P-C4' energy: -13.626 flat angles C4'-P-C4' energy: -16.208 flat angles P-C4'-P energy: -12.778 tors. eta vs tors. theta energy: -12.919 Dist. restrs. and SS energy: 0.000 (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: 462 Temperature: 1.300000 Total energy: -178.112161 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -178.112161 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -178.325760 (E_RNA) where: Base-Base interactions energy: -119.731 where: short stacking energy: -50.165 Base-Backbone interact. energy: -0.707 local terms energy: -57.887360 where: bonds (distance) C4'-P energy: -10.190 bonds (distance) P-C4' energy: -11.126 flat angles C4'-P-C4' energy: -13.610 flat angles P-C4'-P energy: -7.645 tors. eta vs tors. theta energy: -15.316 Dist. restrs. and SS energy: 0.214 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 462 Temperature: 1.350000 Total energy: -152.652256 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -152.652256 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -152.802554 (E_RNA) where: Base-Base interactions energy: -98.872 where: short stacking energy: -50.761 Base-Backbone interact. energy: -0.024 local terms energy: -53.906553 where: bonds (distance) C4'-P energy: -16.492 bonds (distance) P-C4' energy: -4.857 flat angles C4'-P-C4' energy: -14.215 flat angles P-C4'-P energy: -9.714 tors. eta vs tors. theta energy: -8.628 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: 6 ===================================== Write number: 463 Temperature: 0.900000 Total energy: -244.768043 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -244.768043 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -244.896399 (E_RNA) where: Base-Base interactions energy: -166.973 where: short stacking energy: -65.673 Base-Backbone interact. energy: -2.757 local terms energy: -75.166490 where: bonds (distance) C4'-P energy: -11.390 bonds (distance) P-C4' energy: -15.103 flat angles C4'-P-C4' energy: -17.061 flat angles P-C4'-P energy: -11.631 tors. eta vs tors. theta energy: -19.981 Dist. restrs. and SS energy: 0.128 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 463 Temperature: 0.950000 Total energy: -241.955918 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -241.955918 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -242.038390 (E_RNA) where: Base-Base interactions energy: -163.307 where: short stacking energy: -70.026 Base-Backbone interact. energy: -0.580 local terms energy: -78.151204 where: bonds (distance) C4'-P energy: -13.841 bonds (distance) P-C4' energy: -13.513 flat angles C4'-P-C4' energy: -16.356 flat angles P-C4'-P energy: -12.429 tors. eta vs tors. theta energy: -22.012 Dist. restrs. and SS energy: 0.082 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 463 Temperature: 1.000000 Total energy: -225.759716 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -225.759716 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -226.013634 (E_RNA) where: Base-Base interactions energy: -154.143 where: short stacking energy: -62.029 Base-Backbone interact. energy: -0.441 local terms energy: -71.429772 where: bonds (distance) C4'-P energy: -16.114 bonds (distance) P-C4' energy: -11.592 flat angles C4'-P-C4' energy: -14.574 flat angles P-C4'-P energy: -11.572 tors. eta vs tors. theta energy: -17.578 Dist. restrs. and SS energy: 0.254 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 463 Temperature: 1.050000 Total energy: -212.786762 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -212.786762 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -212.963522 (E_RNA) where: Base-Base interactions energy: -134.192 where: short stacking energy: -70.997 Base-Backbone interact. energy: -0.079 local terms energy: -78.692501 where: bonds (distance) C4'-P energy: -16.027 bonds (distance) P-C4' energy: -16.558 flat angles C4'-P-C4' energy: -17.053 flat angles P-C4'-P energy: -13.056 tors. eta vs tors. theta energy: -15.999 Dist. restrs. and SS energy: 0.177 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 463 Temperature: 1.100000 Total energy: -216.916792 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -216.916792 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -217.368182 (E_RNA) where: Base-Base interactions energy: -142.797 where: short stacking energy: -60.170 Base-Backbone interact. energy: -0.616 local terms energy: -73.955352 where: bonds (distance) C4'-P energy: -14.587 bonds (distance) P-C4' energy: -16.001 flat angles C4'-P-C4' energy: -14.092 flat angles P-C4'-P energy: -9.184 tors. eta vs tors. theta energy: -20.090 Dist. restrs. and SS energy: 0.451 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 463 Temperature: 1.150000 Total energy: -195.066474 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -195.066474 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -195.138855 (E_RNA) where: Base-Base interactions energy: -119.940 where: short stacking energy: -58.072 Base-Backbone interact. energy: 1.581 local terms energy: -76.780493 where: bonds (distance) C4'-P energy: -15.481 bonds (distance) P-C4' energy: -15.503 flat angles C4'-P-C4' energy: -16.704 flat angles P-C4'-P energy: -11.414 tors. eta vs tors. theta energy: -17.679 Dist. restrs. and SS energy: 0.072 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 463 Temperature: 1.200000 Total energy: -191.601364 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -191.601364 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -191.750939 (E_RNA) where: Base-Base interactions energy: -124.652 where: short stacking energy: -61.467 Base-Backbone interact. energy: -0.651 local terms energy: -66.447587 where: bonds (distance) C4'-P energy: -13.889 bonds (distance) P-C4' energy: -11.337 flat angles C4'-P-C4' energy: -16.164 flat angles P-C4'-P energy: -11.933 tors. eta vs tors. theta energy: -13.125 Dist. restrs. and SS energy: 0.150 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 463 Temperature: 1.250000 Total energy: -166.955338 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -166.955338 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -166.955338 (E_RNA) where: Base-Base interactions energy: -105.903 where: short stacking energy: -49.580 Base-Backbone interact. energy: -0.013 local terms energy: -61.039041 where: bonds (distance) C4'-P energy: -13.381 bonds (distance) P-C4' energy: -12.424 flat angles C4'-P-C4' energy: -14.986 flat angles P-C4'-P energy: -7.829 tors. eta vs tors. theta energy: -12.418 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: 9, replica: 1 ===================================== Write number: 463 Temperature: 1.300000 Total energy: -173.363878 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -173.363878 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -173.545672 (E_RNA) where: Base-Base interactions energy: -106.037 where: short stacking energy: -52.841 Base-Backbone interact. energy: -3.456 local terms energy: -64.052886 where: bonds (distance) C4'-P energy: -12.900 bonds (distance) P-C4' energy: -15.582 flat angles C4'-P-C4' energy: -15.673 flat angles P-C4'-P energy: -7.149 tors. eta vs tors. theta energy: -12.748 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: 463 Temperature: 1.350000 Total energy: -158.477453 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -158.477453 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -158.620308 (E_RNA) where: Base-Base interactions energy: -109.357 where: short stacking energy: -39.579 Base-Backbone interact. energy: -0.514 local terms energy: -48.749018 where: bonds (distance) C4'-P energy: -11.042 bonds (distance) P-C4' energy: -9.212 flat angles C4'-P-C4' energy: -14.406 flat angles P-C4'-P energy: -5.972 tors. eta vs tors. theta energy: -8.116 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: 1, replica: 9 ===================================== Write number: 464 Temperature: 0.900000 Total energy: -245.862127 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -245.862127 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -246.256208 (E_RNA) where: Base-Base interactions energy: -165.025 where: short stacking energy: -73.373 Base-Backbone interact. energy: -0.008 local terms energy: -81.223629 where: bonds (distance) C4'-P energy: -13.277 bonds (distance) P-C4' energy: -14.381 flat angles C4'-P-C4' energy: -19.179 flat angles P-C4'-P energy: -11.175 tors. eta vs tors. theta energy: -23.211 Dist. restrs. and SS energy: 0.394 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 464 Temperature: 0.950000 Total energy: -235.750968 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -235.750968 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -236.061449 (E_RNA) where: Base-Base interactions energy: -161.275 where: short stacking energy: -67.858 Base-Backbone interact. energy: -0.081 local terms energy: -74.705436 where: bonds (distance) C4'-P energy: -15.094 bonds (distance) P-C4' energy: -16.065 flat angles C4'-P-C4' energy: -14.934 flat angles P-C4'-P energy: -7.488 tors. eta vs tors. theta energy: -21.124 Dist. restrs. and SS energy: 0.310 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 464 Temperature: 1.000000 Total energy: -234.693777 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -234.693777 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -234.729847 (E_RNA) where: Base-Base interactions energy: -165.026 where: short stacking energy: -69.315 Base-Backbone interact. energy: -0.014 local terms energy: -69.689513 where: bonds (distance) C4'-P energy: -14.123 bonds (distance) P-C4' energy: -15.492 flat angles C4'-P-C4' energy: -10.962 flat angles P-C4'-P energy: -8.167 tors. eta vs tors. theta energy: -20.946 Dist. restrs. and SS energy: 0.036 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 464 Temperature: 1.050000 Total energy: -236.783518 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -236.783518 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -236.853063 (E_RNA) where: Base-Base interactions energy: -167.044 where: short stacking energy: -76.641 Base-Backbone interact. energy: -0.077 local terms energy: -69.731917 where: bonds (distance) C4'-P energy: -12.879 bonds (distance) P-C4' energy: -8.796 flat angles C4'-P-C4' energy: -16.951 flat angles P-C4'-P energy: -7.138 tors. eta vs tors. theta energy: -23.968 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: 464 Temperature: 1.100000 Total energy: -170.894125 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -170.894125 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -170.918965 (E_RNA) where: Base-Base interactions energy: -105.603 where: short stacking energy: -55.514 Base-Backbone interact. energy: -0.018 local terms energy: -65.298174 where: bonds (distance) C4'-P energy: -16.081 bonds (distance) P-C4' energy: -15.503 flat angles C4'-P-C4' energy: -12.369 flat angles P-C4'-P energy: -8.911 tors. eta vs tors. theta energy: -12.435 Dist. restrs. and SS energy: 0.025 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 464 Temperature: 1.150000 Total energy: -207.999145 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -207.999145 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -208.507614 (E_RNA) where: Base-Base interactions energy: -128.114 where: short stacking energy: -63.140 Base-Backbone interact. energy: -0.227 local terms energy: -80.167238 where: bonds (distance) C4'-P energy: -17.492 bonds (distance) P-C4' energy: -15.694 flat angles C4'-P-C4' energy: -19.225 flat angles P-C4'-P energy: -8.328 tors. eta vs tors. theta energy: -19.429 Dist. restrs. and SS energy: 0.508 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 464 Temperature: 1.200000 Total energy: -192.196803 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -192.196803 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -192.840498 (E_RNA) where: Base-Base interactions energy: -119.676 where: short stacking energy: -59.473 Base-Backbone interact. energy: -0.059 local terms energy: -73.106013 where: bonds (distance) C4'-P energy: -15.037 bonds (distance) P-C4' energy: -17.879 flat angles C4'-P-C4' energy: -13.938 flat angles P-C4'-P energy: -13.713 tors. eta vs tors. theta energy: -12.539 Dist. restrs. and SS energy: 0.644 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 464 Temperature: 1.250000 Total energy: -165.387731 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -165.387731 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -165.387731 (E_RNA) where: Base-Base interactions energy: -104.315 where: short stacking energy: -47.973 Base-Backbone interact. energy: -0.141 local terms energy: -60.931622 where: bonds (distance) C4'-P energy: -18.540 bonds (distance) P-C4' energy: -12.859 flat angles C4'-P-C4' energy: -7.805 flat angles P-C4'-P energy: -10.365 tors. eta vs tors. theta energy: -11.363 Dist. restrs. and SS energy: 0.000 (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: 464 Temperature: 1.300000 Total energy: -165.932746 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -165.932746 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -166.313960 (E_RNA) where: Base-Base interactions energy: -102.483 where: short stacking energy: -49.947 Base-Backbone interact. energy: 0.134 local terms energy: -63.965142 where: bonds (distance) C4'-P energy: -12.553 bonds (distance) P-C4' energy: -15.338 flat angles C4'-P-C4' energy: -14.201 flat angles P-C4'-P energy: -8.304 tors. eta vs tors. theta energy: -13.569 Dist. restrs. and SS energy: 0.381 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 464 Temperature: 1.350000 Total energy: -161.207592 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -161.207592 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -161.353351 (E_RNA) where: Base-Base interactions energy: -97.419 where: short stacking energy: -45.014 Base-Backbone interact. energy: 1.835 local terms energy: -65.769583 where: bonds (distance) C4'-P energy: -17.707 bonds (distance) P-C4' energy: -18.803 flat angles C4'-P-C4' energy: -11.260 flat angles P-C4'-P energy: -6.569 tors. eta vs tors. theta energy: -11.431 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: 9 ===================================== Write number: 465 Temperature: 0.900000 Total energy: -246.396122 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -246.396122 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -246.415273 (E_RNA) where: Base-Base interactions energy: -166.392 where: short stacking energy: -69.437 Base-Backbone interact. energy: -1.029 local terms energy: -78.994170 where: bonds (distance) C4'-P energy: -14.451 bonds (distance) P-C4' energy: -18.143 flat angles C4'-P-C4' energy: -15.592 flat angles P-C4'-P energy: -12.145 tors. eta vs tors. theta energy: -18.663 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: 3 ===================================== Write number: 465 Temperature: 0.950000 Total energy: -232.607079 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -232.607079 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -232.834056 (E_RNA) where: Base-Base interactions energy: -152.808 where: short stacking energy: -66.677 Base-Backbone interact. energy: -0.069 local terms energy: -79.957255 where: bonds (distance) C4'-P energy: -14.221 bonds (distance) P-C4' energy: -13.638 flat angles C4'-P-C4' energy: -16.632 flat angles P-C4'-P energy: -12.620 tors. eta vs tors. theta energy: -22.845 Dist. restrs. and SS energy: 0.227 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 465 Temperature: 1.000000 Total energy: -232.932623 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -232.932623 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -232.953295 (E_RNA) where: Base-Base interactions energy: -151.842 where: short stacking energy: -58.052 Base-Backbone interact. energy: -0.126 local terms energy: -80.985465 where: bonds (distance) C4'-P energy: -15.645 bonds (distance) P-C4' energy: -17.551 flat angles C4'-P-C4' energy: -15.554 flat angles P-C4'-P energy: -11.991 tors. eta vs tors. theta energy: -20.244 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: 2 ===================================== Write number: 465 Temperature: 1.050000 Total energy: -229.522651 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -229.522651 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -229.568253 (E_RNA) where: Base-Base interactions energy: -141.851 where: short stacking energy: -74.248 Base-Backbone interact. energy: -0.008 local terms energy: -87.709036 where: bonds (distance) C4'-P energy: -16.619 bonds (distance) P-C4' energy: -17.160 flat angles C4'-P-C4' energy: -18.879 flat angles P-C4'-P energy: -12.311 tors. eta vs tors. theta energy: -22.740 Dist. restrs. and SS energy: 0.046 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 465 Temperature: 1.100000 Total energy: -201.994713 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -201.994713 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -202.226323 (E_RNA) where: Base-Base interactions energy: -125.844 where: short stacking energy: -56.858 Base-Backbone interact. energy: -0.205 local terms energy: -76.178099 where: bonds (distance) C4'-P energy: -14.337 bonds (distance) P-C4' energy: -16.104 flat angles C4'-P-C4' energy: -17.944 flat angles P-C4'-P energy: -10.697 tors. eta vs tors. theta energy: -17.096 Dist. restrs. and SS energy: 0.232 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 465 Temperature: 1.150000 Total energy: -213.320218 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -213.320218 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -213.692345 (E_RNA) where: Base-Base interactions energy: -146.259 where: short stacking energy: -58.781 Base-Backbone interact. energy: -0.021 local terms energy: -67.412642 where: bonds (distance) C4'-P energy: -15.902 bonds (distance) P-C4' energy: -15.091 flat angles C4'-P-C4' energy: -15.485 flat angles P-C4'-P energy: -2.169 tors. eta vs tors. theta energy: -18.766 Dist. restrs. and SS energy: 0.372 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 465 Temperature: 1.200000 Total energy: -196.836344 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -196.836344 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -196.845343 (E_RNA) where: Base-Base interactions energy: -123.248 where: short stacking energy: -59.629 Base-Backbone interact. energy: -0.858 local terms energy: -72.739629 where: bonds (distance) C4'-P energy: -17.260 bonds (distance) P-C4' energy: -12.173 flat angles C4'-P-C4' energy: -14.815 flat angles P-C4'-P energy: -12.179 tors. eta vs tors. theta energy: -16.311 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: 8, replica: 1 ===================================== Write number: 465 Temperature: 1.250000 Total energy: -176.761284 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -176.761284 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -177.236084 (E_RNA) where: Base-Base interactions energy: -113.598 where: short stacking energy: -50.068 Base-Backbone interact. energy: -0.214 local terms energy: -63.424194 where: bonds (distance) C4'-P energy: -17.899 bonds (distance) P-C4' energy: -11.075 flat angles C4'-P-C4' energy: -13.236 flat angles P-C4'-P energy: -11.880 tors. eta vs tors. theta energy: -9.335 Dist. restrs. and SS energy: 0.475 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 465 Temperature: 1.300000 Total energy: -172.118760 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -172.118760 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -172.132438 (E_RNA) where: Base-Base interactions energy: -107.545 where: short stacking energy: -51.529 Base-Backbone interact. energy: -0.166 local terms energy: -64.421847 where: bonds (distance) C4'-P energy: -15.959 bonds (distance) P-C4' energy: -14.536 flat angles C4'-P-C4' energy: -11.502 flat angles P-C4'-P energy: -7.290 tors. eta vs tors. theta energy: -15.135 Dist. restrs. and SS energy: 0.014 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 465 Temperature: 1.350000 Total energy: -154.172020 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -154.172020 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -154.248456 (E_RNA) where: Base-Base interactions energy: -104.813 where: short stacking energy: -43.775 Base-Backbone interact. energy: 1.048 local terms energy: -50.482625 where: bonds (distance) C4'-P energy: -4.814 bonds (distance) P-C4' energy: -11.184 flat angles C4'-P-C4' energy: -18.137 flat angles P-C4'-P energy: -5.213 tors. eta vs tors. theta energy: -11.136 Dist. restrs. and SS energy: 0.076 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 466 Temperature: 0.900000 Total energy: -232.106764 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -232.106764 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -232.552559 (E_RNA) where: Base-Base interactions energy: -148.703 where: short stacking energy: -79.870 Base-Backbone interact. energy: -0.056 local terms energy: -83.792929 where: bonds (distance) C4'-P energy: -17.972 bonds (distance) P-C4' energy: -15.974 flat angles C4'-P-C4' energy: -14.993 flat angles P-C4'-P energy: -11.351 tors. eta vs tors. theta energy: -23.503 Dist. restrs. and SS energy: 0.446 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 466 Temperature: 0.950000 Total energy: -239.950811 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -239.950811 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -240.154663 (E_RNA) where: Base-Base interactions energy: -171.275 where: short stacking energy: -72.634 Base-Backbone interact. energy: -0.028 local terms energy: -68.850984 where: bonds (distance) C4'-P energy: -14.239 bonds (distance) P-C4' energy: -12.663 flat angles C4'-P-C4' energy: -11.144 flat angles P-C4'-P energy: -13.053 tors. eta vs tors. theta energy: -17.751 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: 3, replica: 6 ===================================== Write number: 466 Temperature: 1.000000 Total energy: -231.628523 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -231.628523 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -231.687854 (E_RNA) where: Base-Base interactions energy: -147.330 where: short stacking energy: -73.235 Base-Backbone interact. energy: -0.050 local terms energy: -84.307447 where: bonds (distance) C4'-P energy: -11.982 bonds (distance) P-C4' energy: -18.225 flat angles C4'-P-C4' energy: -16.847 flat angles P-C4'-P energy: -13.235 tors. eta vs tors. theta energy: -24.018 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: 4, replica: 2 ===================================== Write number: 466 Temperature: 1.050000 Total energy: -214.792328 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -214.792328 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -215.039714 (E_RNA) where: Base-Base interactions energy: -136.025 where: short stacking energy: -57.290 Base-Backbone interact. energy: -0.136 local terms energy: -78.878516 where: bonds (distance) C4'-P energy: -16.743 bonds (distance) P-C4' energy: -16.971 flat angles C4'-P-C4' energy: -14.198 flat angles P-C4'-P energy: -12.840 tors. eta vs tors. theta energy: -18.126 Dist. restrs. and SS energy: 0.247 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 466 Temperature: 1.100000 Total energy: -210.018713 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -210.018713 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -210.384724 (E_RNA) where: Base-Base interactions energy: -143.100 where: short stacking energy: -58.530 Base-Backbone interact. energy: -0.202 local terms energy: -67.083166 where: bonds (distance) C4'-P energy: -8.101 bonds (distance) P-C4' energy: -11.820 flat angles C4'-P-C4' energy: -18.174 flat angles P-C4'-P energy: -11.038 tors. eta vs tors. theta energy: -17.950 Dist. restrs. and SS energy: 0.366 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 466 Temperature: 1.150000 Total energy: -199.268817 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -199.268817 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -199.630831 (E_RNA) where: Base-Base interactions energy: -129.033 where: short stacking energy: -58.153 Base-Backbone interact. energy: -0.000 local terms energy: -70.597211 where: bonds (distance) C4'-P energy: -15.620 bonds (distance) P-C4' energy: -16.171 flat angles C4'-P-C4' energy: -13.134 flat angles P-C4'-P energy: -7.381 tors. eta vs tors. theta energy: -18.291 Dist. restrs. and SS energy: 0.362 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 466 Temperature: 1.200000 Total energy: -189.638077 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -189.638077 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -189.675818 (E_RNA) where: Base-Base interactions energy: -123.603 where: short stacking energy: -51.685 Base-Backbone interact. energy: -1.034 local terms energy: -65.038481 where: bonds (distance) C4'-P energy: -11.948 bonds (distance) P-C4' energy: -18.125 flat angles C4'-P-C4' energy: -11.408 flat angles P-C4'-P energy: -11.256 tors. eta vs tors. theta energy: -12.301 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: 8, replica: 8 ===================================== Write number: 466 Temperature: 1.250000 Total energy: -196.779642 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -196.779642 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -196.884714 (E_RNA) where: Base-Base interactions energy: -133.078 where: short stacking energy: -56.083 Base-Backbone interact. energy: 0.019 local terms energy: -63.825483 where: bonds (distance) C4'-P energy: -12.105 bonds (distance) P-C4' energy: -13.213 flat angles C4'-P-C4' energy: -14.851 flat angles P-C4'-P energy: -9.134 tors. eta vs tors. theta energy: -14.522 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: 9, replica: 7 ===================================== Write number: 466 Temperature: 1.300000 Total energy: -154.717227 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -154.717227 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -154.868355 (E_RNA) where: Base-Base interactions energy: -96.479 where: short stacking energy: -53.656 Base-Backbone interact. energy: 2.929 local terms energy: -61.318246 where: bonds (distance) C4'-P energy: -14.518 bonds (distance) P-C4' energy: -13.252 flat angles C4'-P-C4' energy: -12.775 flat angles P-C4'-P energy: -5.467 tors. eta vs tors. theta energy: -15.306 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: 10, replica: 5 ===================================== Write number: 466 Temperature: 1.350000 Total energy: -164.196461 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -164.196461 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -164.196461 (E_RNA) where: Base-Base interactions energy: -101.586 where: short stacking energy: -47.099 Base-Backbone interact. energy: -0.124 local terms energy: -62.486701 where: bonds (distance) C4'-P energy: -16.399 bonds (distance) P-C4' energy: -15.310 flat angles C4'-P-C4' energy: -14.116 flat angles P-C4'-P energy: -9.555 tors. eta vs tors. theta energy: -7.107 Dist. restrs. and SS energy: 0.000 (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: 467 Temperature: 0.900000 Total energy: -226.328022 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -226.328022 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -226.444580 (E_RNA) where: Base-Base interactions energy: -153.807 where: short stacking energy: -63.034 Base-Backbone interact. energy: -0.676 local terms energy: -71.960892 where: bonds (distance) C4'-P energy: -14.107 bonds (distance) P-C4' energy: -15.691 flat angles C4'-P-C4' energy: -10.878 flat angles P-C4'-P energy: -10.665 tors. eta vs tors. theta energy: -20.619 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: 6 ===================================== Write number: 467 Temperature: 0.950000 Total energy: -242.808117 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -242.808117 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -243.188692 (E_RNA) where: Base-Base interactions energy: -161.595 where: short stacking energy: -78.592 Base-Backbone interact. energy: -0.012 local terms energy: -81.581746 where: bonds (distance) C4'-P energy: -11.071 bonds (distance) P-C4' energy: -15.356 flat angles C4'-P-C4' energy: -18.847 flat angles P-C4'-P energy: -12.360 tors. eta vs tors. theta energy: -23.949 Dist. restrs. and SS energy: 0.381 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 467 Temperature: 1.000000 Total energy: -232.710387 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -232.710387 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -233.169614 (E_RNA) where: Base-Base interactions energy: -159.503 where: short stacking energy: -69.264 Base-Backbone interact. energy: 0.370 local terms energy: -74.037182 where: bonds (distance) C4'-P energy: -16.362 bonds (distance) P-C4' energy: -13.076 flat angles C4'-P-C4' energy: -15.470 flat angles P-C4'-P energy: -11.764 tors. eta vs tors. theta energy: -17.366 Dist. restrs. and SS energy: 0.459 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 467 Temperature: 1.050000 Total energy: -224.536836 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -224.536836 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -224.643165 (E_RNA) where: Base-Base interactions energy: -155.275 where: short stacking energy: -63.099 Base-Backbone interact. energy: -0.002 local terms energy: -69.365590 where: bonds (distance) C4'-P energy: -13.695 bonds (distance) P-C4' energy: -15.389 flat angles C4'-P-C4' energy: -13.542 flat angles P-C4'-P energy: -7.680 tors. eta vs tors. theta energy: -19.059 Dist. restrs. and SS energy: 0.106 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 467 Temperature: 1.100000 Total energy: -211.815570 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -211.815570 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -212.335355 (E_RNA) where: Base-Base interactions energy: -141.032 where: short stacking energy: -61.366 Base-Backbone interact. energy: -0.840 local terms energy: -70.463072 where: bonds (distance) C4'-P energy: -14.606 bonds (distance) P-C4' energy: -16.263 flat angles C4'-P-C4' energy: -15.007 flat angles P-C4'-P energy: -9.409 tors. eta vs tors. theta energy: -15.179 Dist. restrs. and SS energy: 0.520 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 467 Temperature: 1.150000 Total energy: -218.569827 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -218.569827 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -218.697187 (E_RNA) where: Base-Base interactions energy: -150.504 where: short stacking energy: -68.618 Base-Backbone interact. energy: -0.656 local terms energy: -67.536660 where: bonds (distance) C4'-P energy: -10.338 bonds (distance) P-C4' energy: -10.439 flat angles C4'-P-C4' energy: -15.743 flat angles P-C4'-P energy: -13.068 tors. eta vs tors. theta energy: -17.949 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: 1 ===================================== Write number: 467 Temperature: 1.200000 Total energy: -190.187999 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -190.187999 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -190.229668 (E_RNA) where: Base-Base interactions energy: -115.319 where: short stacking energy: -53.908 Base-Backbone interact. energy: -0.140 local terms energy: -74.770311 where: bonds (distance) C4'-P energy: -15.431 bonds (distance) P-C4' energy: -14.913 flat angles C4'-P-C4' energy: -15.925 flat angles P-C4'-P energy: -13.466 tors. eta vs tors. theta energy: -15.035 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: 7 ===================================== Write number: 467 Temperature: 1.250000 Total energy: -185.826964 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -185.826964 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -185.878830 (E_RNA) where: Base-Base interactions energy: -123.666 where: short stacking energy: -56.489 Base-Backbone interact. energy: -0.067 local terms energy: -62.145792 where: bonds (distance) C4'-P energy: -8.861 bonds (distance) P-C4' energy: -15.800 flat angles C4'-P-C4' energy: -17.845 flat angles P-C4'-P energy: -7.594 tors. eta vs tors. theta energy: -12.045 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: 8 ===================================== Write number: 467 Temperature: 1.300000 Total energy: -176.964456 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -176.964456 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -177.025738 (E_RNA) where: Base-Base interactions energy: -117.235 where: short stacking energy: -51.762 Base-Backbone interact. energy: -0.165 local terms energy: -59.625978 where: bonds (distance) C4'-P energy: -11.535 bonds (distance) P-C4' energy: -14.354 flat angles C4'-P-C4' energy: -12.875 flat angles P-C4'-P energy: -7.653 tors. eta vs tors. theta energy: -13.209 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: 10, replica: 5 ===================================== Write number: 467 Temperature: 1.350000 Total energy: -177.384503 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -177.384503 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -177.498936 (E_RNA) where: Base-Base interactions energy: -114.370 where: short stacking energy: -53.237 Base-Backbone interact. energy: -0.015 local terms energy: -63.113226 where: bonds (distance) C4'-P energy: -15.332 bonds (distance) P-C4' energy: -13.014 flat angles C4'-P-C4' energy: -11.366 flat angles P-C4'-P energy: -9.258 tors. eta vs tors. theta energy: -14.143 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: 1, replica: 6 ===================================== Write number: 468 Temperature: 0.900000 Total energy: -246.698506 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -246.698506 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -246.730528 (E_RNA) where: Base-Base interactions energy: -162.684 where: short stacking energy: -68.723 Base-Backbone interact. energy: -0.395 local terms energy: -83.652012 where: bonds (distance) C4'-P energy: -15.604 bonds (distance) P-C4' energy: -19.116 flat angles C4'-P-C4' energy: -14.140 flat angles P-C4'-P energy: -13.259 tors. eta vs tors. theta energy: -21.533 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: 3 ===================================== Write number: 468 Temperature: 0.950000 Total energy: -208.504910 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -208.504910 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -208.584090 (E_RNA) where: Base-Base interactions energy: -130.350 where: short stacking energy: -63.112 Base-Backbone interact. energy: 0.528 local terms energy: -78.761333 where: bonds (distance) C4'-P energy: -14.399 bonds (distance) P-C4' energy: -16.991 flat angles C4'-P-C4' energy: -16.945 flat angles P-C4'-P energy: -14.628 tors. eta vs tors. theta energy: -15.798 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: 3, replica: 10 ===================================== Write number: 468 Temperature: 1.000000 Total energy: -236.344649 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -236.344649 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -236.780685 (E_RNA) where: Base-Base interactions energy: -154.502 where: short stacking energy: -65.866 Base-Backbone interact. energy: -0.486 local terms energy: -81.792874 where: bonds (distance) C4'-P energy: -12.760 bonds (distance) P-C4' energy: -16.313 flat angles C4'-P-C4' energy: -16.934 flat angles P-C4'-P energy: -11.670 tors. eta vs tors. theta energy: -24.116 Dist. restrs. and SS energy: 0.436 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 468 Temperature: 1.050000 Total energy: -228.131488 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -228.131488 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -228.178930 (E_RNA) where: Base-Base interactions energy: -150.140 where: short stacking energy: -68.838 Base-Backbone interact. energy: -0.131 local terms energy: -77.908209 where: bonds (distance) C4'-P energy: -16.512 bonds (distance) P-C4' energy: -15.748 flat angles C4'-P-C4' energy: -16.077 flat angles P-C4'-P energy: -11.884 tors. eta vs tors. theta energy: -17.688 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: 2 ===================================== Write number: 468 Temperature: 1.100000 Total energy: -206.339345 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -206.339345 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -206.536478 (E_RNA) where: Base-Base interactions energy: -137.351 where: short stacking energy: -60.484 Base-Backbone interact. energy: -1.701 local terms energy: -67.484004 where: bonds (distance) C4'-P energy: -13.034 bonds (distance) P-C4' energy: -15.206 flat angles C4'-P-C4' energy: -16.933 flat angles P-C4'-P energy: -7.749 tors. eta vs tors. theta energy: -14.562 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: 6, replica: 4 ===================================== Write number: 468 Temperature: 1.150000 Total energy: -203.496381 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -203.496381 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -203.643706 (E_RNA) where: Base-Base interactions energy: -129.397 where: short stacking energy: -56.142 Base-Backbone interact. energy: -0.098 local terms energy: -74.148196 where: bonds (distance) C4'-P energy: -12.564 bonds (distance) P-C4' energy: -17.603 flat angles C4'-P-C4' energy: -14.746 flat angles P-C4'-P energy: -11.663 tors. eta vs tors. theta energy: -17.573 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: 1 ===================================== Write number: 468 Temperature: 1.200000 Total energy: -219.981481 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -219.981481 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -220.446166 (E_RNA) where: Base-Base interactions energy: -145.405 where: short stacking energy: -58.515 Base-Backbone interact. energy: -0.040 local terms energy: -75.001727 where: bonds (distance) C4'-P energy: -17.641 bonds (distance) P-C4' energy: -14.823 flat angles C4'-P-C4' energy: -16.093 flat angles P-C4'-P energy: -6.783 tors. eta vs tors. theta energy: -19.662 Dist. restrs. and SS energy: 0.465 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 468 Temperature: 1.250000 Total energy: -179.202342 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -179.202342 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -179.269226 (E_RNA) where: Base-Base interactions energy: -117.180 where: short stacking energy: -54.967 Base-Backbone interact. energy: -0.529 local terms energy: -61.560424 where: bonds (distance) C4'-P energy: -9.395 bonds (distance) P-C4' energy: -15.357 flat angles C4'-P-C4' energy: -13.818 flat angles P-C4'-P energy: -12.543 tors. eta vs tors. theta energy: -10.448 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: 5 ===================================== Write number: 468 Temperature: 1.300000 Total energy: -150.902565 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -150.902565 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -151.039805 (E_RNA) where: Base-Base interactions energy: -96.948 where: short stacking energy: -42.805 Base-Backbone interact. energy: -0.086 local terms energy: -54.006170 where: bonds (distance) C4'-P energy: -11.032 bonds (distance) P-C4' energy: -15.359 flat angles C4'-P-C4' energy: -12.361 flat angles P-C4'-P energy: -9.025 tors. eta vs tors. theta energy: -6.229 Dist. restrs. and SS energy: 0.137 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 468 Temperature: 1.350000 Total energy: -151.675538 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -151.675538 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -151.682259 (E_RNA) where: Base-Base interactions energy: -98.529 where: short stacking energy: -44.173 Base-Backbone interact. energy: -0.193 local terms energy: -52.960453 where: bonds (distance) C4'-P energy: -6.881 bonds (distance) P-C4' energy: -17.942 flat angles C4'-P-C4' energy: -11.911 flat angles P-C4'-P energy: -9.162 tors. eta vs tors. theta energy: -7.064 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: 6 ===================================== Write number: 469 Temperature: 0.900000 Total energy: -237.530633 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -237.530633 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -237.803388 (E_RNA) where: Base-Base interactions energy: -162.124 where: short stacking energy: -75.276 Base-Backbone interact. energy: -0.162 local terms energy: -75.517015 where: bonds (distance) C4'-P energy: -9.563 bonds (distance) P-C4' energy: -18.607 flat angles C4'-P-C4' energy: -14.769 flat angles P-C4'-P energy: -9.767 tors. eta vs tors. theta energy: -22.810 Dist. restrs. and SS energy: 0.273 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 469 Temperature: 0.950000 Total energy: -240.109265 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -240.109265 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -240.524796 (E_RNA) where: Base-Base interactions energy: -162.813 where: short stacking energy: -72.847 Base-Backbone interact. energy: 0.367 local terms energy: -78.078849 where: bonds (distance) C4'-P energy: -15.352 bonds (distance) P-C4' energy: -14.349 flat angles C4'-P-C4' energy: -16.770 flat angles P-C4'-P energy: -10.501 tors. eta vs tors. theta energy: -21.107 Dist. restrs. and SS energy: 0.416 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 469 Temperature: 1.000000 Total energy: -234.026566 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -234.026566 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -234.130272 (E_RNA) where: Base-Base interactions energy: -157.680 where: short stacking energy: -60.339 Base-Backbone interact. energy: -0.009 local terms energy: -76.441378 where: bonds (distance) C4'-P energy: -17.153 bonds (distance) P-C4' energy: -17.442 flat angles C4'-P-C4' energy: -14.532 flat angles P-C4'-P energy: -7.788 tors. eta vs tors. theta energy: -19.527 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: 2 ===================================== Write number: 469 Temperature: 1.050000 Total energy: -218.385913 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -218.385913 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -218.737416 (E_RNA) where: Base-Base interactions energy: -144.621 where: short stacking energy: -67.334 Base-Backbone interact. energy: -0.338 local terms energy: -73.778906 where: bonds (distance) C4'-P energy: -14.371 bonds (distance) P-C4' energy: -13.458 flat angles C4'-P-C4' energy: -15.551 flat angles P-C4'-P energy: -14.769 tors. eta vs tors. theta energy: -15.630 Dist. restrs. and SS energy: 0.352 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 469 Temperature: 1.100000 Total energy: -192.550574 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -192.550574 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -192.697499 (E_RNA) where: Base-Base interactions energy: -123.965 where: short stacking energy: -55.877 Base-Backbone interact. energy: 0.023 local terms energy: -68.754710 where: bonds (distance) C4'-P energy: -14.102 bonds (distance) P-C4' energy: -18.540 flat angles C4'-P-C4' energy: -15.493 flat angles P-C4'-P energy: -7.536 tors. eta vs tors. theta energy: -13.084 Dist. restrs. and SS energy: 0.147 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 469 Temperature: 1.150000 Total energy: -200.014181 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -200.014181 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -200.461911 (E_RNA) where: Base-Base interactions energy: -135.240 where: short stacking energy: -61.419 Base-Backbone interact. energy: -0.090 local terms energy: -65.132180 where: bonds (distance) C4'-P energy: -10.467 bonds (distance) P-C4' energy: -16.821 flat angles C4'-P-C4' energy: -14.606 flat angles P-C4'-P energy: -9.488 tors. eta vs tors. theta energy: -13.750 Dist. restrs. and SS energy: 0.448 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 469 Temperature: 1.200000 Total energy: -216.420882 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -216.420882 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -216.476191 (E_RNA) where: Base-Base interactions energy: -137.375 where: short stacking energy: -65.666 Base-Backbone interact. energy: -1.772 local terms energy: -77.328577 where: bonds (distance) C4'-P energy: -13.158 bonds (distance) P-C4' energy: -16.238 flat angles C4'-P-C4' energy: -17.843 flat angles P-C4'-P energy: -9.482 tors. eta vs tors. theta energy: -20.608 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: 8, replica: 5 ===================================== Write number: 469 Temperature: 1.250000 Total energy: -176.996851 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -176.996851 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -177.033329 (E_RNA) where: Base-Base interactions energy: -116.709 where: short stacking energy: -44.654 Base-Backbone interact. energy: -0.217 local terms energy: -60.107320 where: bonds (distance) C4'-P energy: -12.586 bonds (distance) P-C4' energy: -13.803 flat angles C4'-P-C4' energy: -15.336 flat angles P-C4'-P energy: -9.498 tors. eta vs tors. theta energy: -8.884 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: 9, replica: 7 ===================================== Write number: 469 Temperature: 1.300000 Total energy: -168.455383 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -168.455383 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -168.614047 (E_RNA) where: Base-Base interactions energy: -104.560 where: short stacking energy: -40.504 Base-Backbone interact. energy: -0.272 local terms energy: -63.782724 where: bonds (distance) C4'-P energy: -14.784 bonds (distance) P-C4' energy: -17.534 flat angles C4'-P-C4' energy: -16.314 flat angles P-C4'-P energy: -6.308 tors. eta vs tors. theta energy: -8.843 Dist. restrs. and SS energy: 0.159 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 469 Temperature: 1.350000 Total energy: -148.466553 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -148.466553 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -148.661513 (E_RNA) where: Base-Base interactions energy: -91.668 where: short stacking energy: -42.496 Base-Backbone interact. energy: -0.259 local terms energy: -56.734612 where: bonds (distance) C4'-P energy: -8.393 bonds (distance) P-C4' energy: -13.157 flat angles C4'-P-C4' energy: -18.035 flat angles P-C4'-P energy: -9.117 tors. eta vs tors. theta energy: -8.033 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: 1, replica: 6 ===================================== Write number: 470 Temperature: 0.900000 Total energy: -244.190598 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -244.190598 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -244.190598 (E_RNA) where: Base-Base interactions energy: -158.364 where: short stacking energy: -69.751 Base-Backbone interact. energy: -0.840 local terms energy: -84.987081 where: bonds (distance) C4'-P energy: -15.759 bonds (distance) P-C4' energy: -17.716 flat angles C4'-P-C4' energy: -17.958 flat angles P-C4'-P energy: -12.157 tors. eta vs tors. theta energy: -21.398 Dist. restrs. and SS energy: 0.000 (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: 470 Temperature: 0.950000 Total energy: -223.853416 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -223.853416 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -223.924553 (E_RNA) where: Base-Base interactions energy: -141.774 where: short stacking energy: -75.070 Base-Backbone interact. energy: -1.419 local terms energy: -80.731653 where: bonds (distance) C4'-P energy: -13.957 bonds (distance) P-C4' energy: -18.320 flat angles C4'-P-C4' energy: -16.041 flat angles P-C4'-P energy: -12.037 tors. eta vs tors. theta energy: -20.376 Dist. restrs. and SS energy: 0.071 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 470 Temperature: 1.000000 Total energy: -214.624941 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -214.624941 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -214.815266 (E_RNA) where: Base-Base interactions energy: -138.362 where: short stacking energy: -61.949 Base-Backbone interact. energy: -1.371 local terms energy: -75.081968 where: bonds (distance) C4'-P energy: -14.593 bonds (distance) P-C4' energy: -13.589 flat angles C4'-P-C4' energy: -17.612 flat angles P-C4'-P energy: -12.077 tors. eta vs tors. theta energy: -17.210 Dist. restrs. and SS energy: 0.190 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 470 Temperature: 1.050000 Total energy: -222.014060 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -222.014060 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -222.336907 (E_RNA) where: Base-Base interactions energy: -157.802 where: short stacking energy: -66.505 Base-Backbone interact. energy: 0.794 local terms energy: -65.329032 where: bonds (distance) C4'-P energy: -15.153 bonds (distance) P-C4' energy: -13.512 flat angles C4'-P-C4' energy: -16.282 flat angles P-C4'-P energy: -1.383 tors. eta vs tors. theta energy: -19.000 Dist. restrs. and SS energy: 0.323 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 470 Temperature: 1.100000 Total energy: -194.857440 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -194.857440 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -194.960039 (E_RNA) where: Base-Base interactions energy: -118.193 where: short stacking energy: -61.328 Base-Backbone interact. energy: -0.100 local terms energy: -76.666571 where: bonds (distance) C4'-P energy: -14.904 bonds (distance) P-C4' energy: -14.187 flat angles C4'-P-C4' energy: -16.965 flat angles P-C4'-P energy: -13.198 tors. eta vs tors. theta energy: -17.413 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: 9 ===================================== Write number: 470 Temperature: 1.150000 Total energy: -183.419680 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -183.419680 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -183.419680 (E_RNA) where: Base-Base interactions energy: -123.480 where: short stacking energy: -51.747 Base-Backbone interact. energy: -0.659 local terms energy: -59.281531 where: bonds (distance) C4'-P energy: -13.998 bonds (distance) P-C4' energy: -10.517 flat angles C4'-P-C4' energy: -13.570 flat angles P-C4'-P energy: -9.965 tors. eta vs tors. theta energy: -11.231 Dist. restrs. and SS energy: 0.000 (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: 470 Temperature: 1.200000 Total energy: -183.714097 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -183.714097 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -183.849091 (E_RNA) where: Base-Base interactions energy: -115.251 where: short stacking energy: -59.854 Base-Backbone interact. energy: -0.991 local terms energy: -67.607003 where: bonds (distance) C4'-P energy: -14.585 bonds (distance) P-C4' energy: -11.682 flat angles C4'-P-C4' energy: -15.488 flat angles P-C4'-P energy: -10.928 tors. eta vs tors. theta energy: -14.924 Dist. restrs. and SS energy: 0.135 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 470 Temperature: 1.250000 Total energy: -196.139049 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -196.139049 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -196.511090 (E_RNA) where: Base-Base interactions energy: -133.294 where: short stacking energy: -62.568 Base-Backbone interact. energy: -0.280 local terms energy: -62.937501 where: bonds (distance) C4'-P energy: -9.403 bonds (distance) P-C4' energy: -16.432 flat angles C4'-P-C4' energy: -13.436 flat angles P-C4'-P energy: -4.749 tors. eta vs tors. theta energy: -18.918 Dist. restrs. and SS energy: 0.372 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 470 Temperature: 1.300000 Total energy: -162.945546 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -162.945546 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -162.967397 (E_RNA) where: Base-Base interactions energy: -104.243 where: short stacking energy: -47.084 Base-Backbone interact. energy: -0.086 local terms energy: -58.639004 where: bonds (distance) C4'-P energy: -11.436 bonds (distance) P-C4' energy: -12.397 flat angles C4'-P-C4' energy: -13.711 flat angles P-C4'-P energy: -6.751 tors. eta vs tors. theta energy: -14.344 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: 10, replica: 7 ===================================== Write number: 470 Temperature: 1.350000 Total energy: -167.514254 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -167.514254 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -167.598767 (E_RNA) where: Base-Base interactions energy: -104.355 where: short stacking energy: -50.506 Base-Backbone interact. energy: -0.070 local terms energy: -63.174012 where: bonds (distance) C4'-P energy: -11.868 bonds (distance) P-C4' energy: -12.765 flat angles C4'-P-C4' energy: -15.443 flat angles P-C4'-P energy: -11.153 tors. eta vs tors. theta energy: -11.946 Dist. restrs. and SS energy: 0.085 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 471 Temperature: 0.900000 Total energy: -245.836349 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -245.836349 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -246.249581 (E_RNA) where: Base-Base interactions energy: -171.854 where: short stacking energy: -71.626 Base-Backbone interact. energy: 1.079 local terms energy: -75.474402 where: bonds (distance) C4'-P energy: -9.942 bonds (distance) P-C4' energy: -18.640 flat angles C4'-P-C4' energy: -17.246 flat angles P-C4'-P energy: -11.405 tors. eta vs tors. theta energy: -18.241 Dist. restrs. and SS energy: 0.413 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 471 Temperature: 0.950000 Total energy: -240.001841 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -240.001841 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -240.959201 (E_RNA) where: Base-Base interactions energy: -163.077 where: short stacking energy: -63.670 Base-Backbone interact. energy: -0.130 local terms energy: -77.752122 where: bonds (distance) C4'-P energy: -13.546 bonds (distance) P-C4' energy: -16.067 flat angles C4'-P-C4' energy: -16.589 flat angles P-C4'-P energy: -11.020 tors. eta vs tors. theta energy: -20.530 Dist. restrs. and SS energy: 0.957 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 471 Temperature: 1.000000 Total energy: -225.581098 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -225.581098 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -225.638664 (E_RNA) where: Base-Base interactions energy: -148.320 where: short stacking energy: -65.206 Base-Backbone interact. energy: -0.024 local terms energy: -77.294768 where: bonds (distance) C4'-P energy: -15.438 bonds (distance) P-C4' energy: -15.757 flat angles C4'-P-C4' energy: -14.891 flat angles P-C4'-P energy: -12.713 tors. eta vs tors. theta energy: -18.496 Dist. restrs. and SS energy: 0.058 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 471 Temperature: 1.050000 Total energy: -208.608791 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -208.608791 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -208.810243 (E_RNA) where: Base-Base interactions energy: -132.386 where: short stacking energy: -64.723 Base-Backbone interact. energy: -1.268 local terms energy: -75.156771 where: bonds (distance) C4'-P energy: -17.125 bonds (distance) P-C4' energy: -11.924 flat angles C4'-P-C4' energy: -17.303 flat angles P-C4'-P energy: -10.566 tors. eta vs tors. theta energy: -18.239 Dist. restrs. and SS energy: 0.201 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 471 Temperature: 1.100000 Total energy: -196.747100 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -196.747100 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -196.752323 (E_RNA) where: Base-Base interactions energy: -126.320 where: short stacking energy: -60.775 Base-Backbone interact. energy: -0.271 local terms energy: -70.161357 where: bonds (distance) C4'-P energy: -13.523 bonds (distance) P-C4' energy: -15.745 flat angles C4'-P-C4' energy: -14.159 flat angles P-C4'-P energy: -10.354 tors. eta vs tors. theta energy: -16.381 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: 5 ===================================== Write number: 471 Temperature: 1.150000 Total energy: -193.078728 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -193.078728 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -193.115373 (E_RNA) where: Base-Base interactions energy: -133.480 where: short stacking energy: -58.758 Base-Backbone interact. energy: -0.569 local terms energy: -59.066688 where: bonds (distance) C4'-P energy: -8.735 bonds (distance) P-C4' energy: -14.962 flat angles C4'-P-C4' energy: -14.961 flat angles P-C4'-P energy: -6.079 tors. eta vs tors. theta energy: -14.329 Dist. restrs. and SS energy: 0.037 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 471 Temperature: 1.200000 Total energy: -172.679085 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -172.679085 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -172.832937 (E_RNA) where: Base-Base interactions energy: -113.574 where: short stacking energy: -56.304 Base-Backbone interact. energy: -0.076 local terms energy: -59.183279 where: bonds (distance) C4'-P energy: -14.536 bonds (distance) P-C4' energy: -13.171 flat angles C4'-P-C4' energy: -13.222 flat angles P-C4'-P energy: -11.424 tors. eta vs tors. theta energy: -6.831 Dist. restrs. and SS energy: 0.154 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 471 Temperature: 1.250000 Total energy: -182.083255 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -182.083255 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -182.318296 (E_RNA) where: Base-Base interactions energy: -111.607 where: short stacking energy: -50.610 Base-Backbone interact. energy: -0.135 local terms energy: -70.576389 where: bonds (distance) C4'-P energy: -9.920 bonds (distance) P-C4' energy: -16.833 flat angles C4'-P-C4' energy: -16.847 flat angles P-C4'-P energy: -10.812 tors. eta vs tors. theta energy: -16.165 Dist. restrs. and SS energy: 0.235 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 471 Temperature: 1.300000 Total energy: -153.449821 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -153.449821 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -153.450020 (E_RNA) where: Base-Base interactions energy: -93.922 where: short stacking energy: -42.684 Base-Backbone interact. energy: -0.584 local terms energy: -58.944109 where: bonds (distance) C4'-P energy: -14.945 bonds (distance) P-C4' energy: -11.936 flat angles C4'-P-C4' energy: -13.755 flat angles P-C4'-P energy: -9.413 tors. eta vs tors. theta energy: -8.896 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: 10, replica: 7 ===================================== Write number: 471 Temperature: 1.350000 Total energy: -159.025368 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -159.025368 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -159.132170 (E_RNA) where: Base-Base interactions energy: -88.991 where: short stacking energy: -44.946 Base-Backbone interact. energy: -0.903 local terms energy: -69.238291 where: bonds (distance) C4'-P energy: -16.432 bonds (distance) P-C4' energy: -17.122 flat angles C4'-P-C4' energy: -12.314 flat angles P-C4'-P energy: -11.611 tors. eta vs tors. theta energy: -11.759 Dist. restrs. and SS energy: 0.107 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 472 Temperature: 0.900000 Total energy: -246.104073 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -246.104073 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -246.283995 (E_RNA) where: Base-Base interactions energy: -169.281 where: short stacking energy: -70.845 Base-Backbone interact. energy: -0.001 local terms energy: -77.001733 where: bonds (distance) C4'-P energy: -15.041 bonds (distance) P-C4' energy: -16.152 flat angles C4'-P-C4' energy: -15.124 flat angles P-C4'-P energy: -11.567 tors. eta vs tors. theta energy: -19.118 Dist. restrs. and SS energy: 0.180 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 472 Temperature: 0.950000 Total energy: -242.573961 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -242.573961 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -242.604842 (E_RNA) where: Base-Base interactions energy: -159.928 where: short stacking energy: -67.808 Base-Backbone interact. energy: -0.707 local terms energy: -81.969114 where: bonds (distance) C4'-P energy: -18.548 bonds (distance) P-C4' energy: -15.174 flat angles C4'-P-C4' energy: -16.021 flat angles P-C4'-P energy: -13.116 tors. eta vs tors. theta energy: -19.111 Dist. restrs. and SS energy: 0.031 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 472 Temperature: 1.000000 Total energy: -213.239007 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -213.239007 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -213.705188 (E_RNA) where: Base-Base interactions energy: -134.435 where: short stacking energy: -61.416 Base-Backbone interact. energy: -1.052 local terms energy: -78.218229 where: bonds (distance) C4'-P energy: -14.028 bonds (distance) P-C4' energy: -16.529 flat angles C4'-P-C4' energy: -18.601 flat angles P-C4'-P energy: -11.055 tors. eta vs tors. theta energy: -18.004 Dist. restrs. and SS energy: 0.466 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 472 Temperature: 1.050000 Total energy: -206.497517 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -206.497517 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -206.810018 (E_RNA) where: Base-Base interactions energy: -131.310 where: short stacking energy: -67.338 Base-Backbone interact. energy: -0.069 local terms energy: -75.430949 where: bonds (distance) C4'-P energy: -16.212 bonds (distance) P-C4' energy: -9.615 flat angles C4'-P-C4' energy: -16.286 flat angles P-C4'-P energy: -14.742 tors. eta vs tors. theta energy: -18.576 Dist. restrs. and SS energy: 0.313 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 472 Temperature: 1.100000 Total energy: -214.685846 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -214.685846 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -214.735883 (E_RNA) where: Base-Base interactions energy: -142.202 where: short stacking energy: -66.444 Base-Backbone interact. energy: -0.408 local terms energy: -72.126101 where: bonds (distance) C4'-P energy: -12.524 bonds (distance) P-C4' energy: -15.225 flat angles C4'-P-C4' energy: -14.997 flat angles P-C4'-P energy: -7.346 tors. eta vs tors. theta energy: -22.035 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: 1 ===================================== Write number: 472 Temperature: 1.150000 Total energy: -172.125386 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -172.125386 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -172.145740 (E_RNA) where: Base-Base interactions energy: -104.517 where: short stacking energy: -51.835 Base-Backbone interact. energy: -0.137 local terms energy: -67.491665 where: bonds (distance) C4'-P energy: -17.057 bonds (distance) P-C4' energy: -16.683 flat angles C4'-P-C4' energy: -12.345 flat angles P-C4'-P energy: -10.341 tors. eta vs tors. theta energy: -11.066 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: 7, replica: 9 ===================================== Write number: 472 Temperature: 1.200000 Total energy: -187.442229 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -187.442229 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -187.463879 (E_RNA) where: Base-Base interactions energy: -122.396 where: short stacking energy: -59.871 Base-Backbone interact. energy: -0.617 local terms energy: -64.451419 where: bonds (distance) C4'-P energy: -16.379 bonds (distance) P-C4' energy: -10.038 flat angles C4'-P-C4' energy: -16.559 flat angles P-C4'-P energy: -7.163 tors. eta vs tors. theta energy: -14.313 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: 8, replica: 8 ===================================== Write number: 472 Temperature: 1.250000 Total energy: -181.888416 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -181.888416 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -181.994938 (E_RNA) where: Base-Base interactions energy: -117.367 where: short stacking energy: -57.423 Base-Backbone interact. energy: -0.282 local terms energy: -64.345854 where: bonds (distance) C4'-P energy: -13.513 bonds (distance) P-C4' energy: -15.500 flat angles C4'-P-C4' energy: -12.252 flat angles P-C4'-P energy: -6.110 tors. eta vs tors. theta energy: -16.972 Dist. restrs. and SS energy: 0.107 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 472 Temperature: 1.300000 Total energy: -184.545523 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -184.545523 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -184.555692 (E_RNA) where: Base-Base interactions energy: -113.033 where: short stacking energy: -60.651 Base-Backbone interact. energy: -0.114 local terms energy: -71.408591 where: bonds (distance) C4'-P energy: -14.686 bonds (distance) P-C4' energy: -18.677 flat angles C4'-P-C4' energy: -12.604 flat angles P-C4'-P energy: -9.878 tors. eta vs tors. theta energy: -15.564 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: 472 Temperature: 1.350000 Total energy: -167.330485 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -167.330485 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -167.362703 (E_RNA) where: Base-Base interactions energy: -104.133 where: short stacking energy: -47.841 Base-Backbone interact. energy: -0.113 local terms energy: -63.116834 where: bonds (distance) C4'-P energy: -13.128 bonds (distance) P-C4' energy: -16.159 flat angles C4'-P-C4' energy: -16.970 flat angles P-C4'-P energy: -7.320 tors. eta vs tors. theta energy: -9.540 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: 1, replica: 2 ===================================== Write number: 473 Temperature: 0.900000 Total energy: -245.304736 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -245.304736 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -245.744599 (E_RNA) where: Base-Base interactions energy: -163.583 where: short stacking energy: -69.213 Base-Backbone interact. energy: -1.185 local terms energy: -80.976707 where: bonds (distance) C4'-P energy: -16.304 bonds (distance) P-C4' energy: -15.551 flat angles C4'-P-C4' energy: -16.593 flat angles P-C4'-P energy: -9.327 tors. eta vs tors. theta energy: -23.202 Dist. restrs. and SS energy: 0.440 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 473 Temperature: 0.950000 Total energy: -240.259051 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -240.259051 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -240.482560 (E_RNA) where: Base-Base interactions energy: -158.847 where: short stacking energy: -68.458 Base-Backbone interact. energy: -0.039 local terms energy: -81.596241 where: bonds (distance) C4'-P energy: -16.282 bonds (distance) P-C4' energy: -17.556 flat angles C4'-P-C4' energy: -17.184 flat angles P-C4'-P energy: -12.290 tors. eta vs tors. theta energy: -18.284 Dist. restrs. and SS energy: 0.224 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 473 Temperature: 1.000000 Total energy: -218.411071 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -218.411071 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -218.432806 (E_RNA) where: Base-Base interactions energy: -142.148 where: short stacking energy: -75.495 Base-Backbone interact. energy: -0.017 local terms energy: -76.267853 where: bonds (distance) C4'-P energy: -13.558 bonds (distance) P-C4' energy: -14.891 flat angles C4'-P-C4' energy: -15.224 flat angles P-C4'-P energy: -10.809 tors. eta vs tors. theta energy: -21.786 Dist. restrs. and SS energy: 0.022 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 473 Temperature: 1.050000 Total energy: -214.206600 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -214.206600 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -214.631568 (E_RNA) where: Base-Base interactions energy: -131.296 where: short stacking energy: -69.905 Base-Backbone interact. energy: -0.756 local terms energy: -82.579872 where: bonds (distance) C4'-P energy: -18.147 bonds (distance) P-C4' energy: -16.460 flat angles C4'-P-C4' energy: -17.180 flat angles P-C4'-P energy: -12.007 tors. eta vs tors. theta energy: -18.786 Dist. restrs. and SS energy: 0.425 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 473 Temperature: 1.100000 Total energy: -212.596020 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -212.596020 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -212.841697 (E_RNA) where: Base-Base interactions energy: -139.675 where: short stacking energy: -61.758 Base-Backbone interact. energy: -0.080 local terms energy: -73.086179 where: bonds (distance) C4'-P energy: -15.218 bonds (distance) P-C4' energy: -14.529 flat angles C4'-P-C4' energy: -18.043 flat angles P-C4'-P energy: -9.754 tors. eta vs tors. theta energy: -15.542 Dist. restrs. and SS energy: 0.246 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 473 Temperature: 1.150000 Total energy: -188.115932 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -188.115932 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -188.130835 (E_RNA) where: Base-Base interactions energy: -120.929 where: short stacking energy: -63.961 Base-Backbone interact. energy: -0.970 local terms energy: -66.232112 where: bonds (distance) C4'-P energy: -11.576 bonds (distance) P-C4' energy: -14.748 flat angles C4'-P-C4' energy: -16.024 flat angles P-C4'-P energy: -8.064 tors. eta vs tors. theta energy: -15.819 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: 1 ===================================== Write number: 473 Temperature: 1.200000 Total energy: -152.882841 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -152.882841 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -152.902350 (E_RNA) where: Base-Base interactions energy: -89.285 where: short stacking energy: -43.342 Base-Backbone interact. energy: 0.331 local terms energy: -63.948149 where: bonds (distance) C4'-P energy: -14.143 bonds (distance) P-C4' energy: -16.898 flat angles C4'-P-C4' energy: -16.029 flat angles P-C4'-P energy: -9.155 tors. eta vs tors. theta energy: -7.724 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: 8, replica: 7 ===================================== Write number: 473 Temperature: 1.250000 Total energy: -176.429737 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -176.429737 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -176.483803 (E_RNA) where: Base-Base interactions energy: -109.644 where: short stacking energy: -48.059 Base-Backbone interact. energy: -1.741 local terms energy: -65.098552 where: bonds (distance) C4'-P energy: -10.440 bonds (distance) P-C4' energy: -16.129 flat angles C4'-P-C4' energy: -14.029 flat angles P-C4'-P energy: -11.656 tors. eta vs tors. theta energy: -12.845 Dist. restrs. and SS energy: 0.054 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 473 Temperature: 1.300000 Total energy: -183.447785 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -183.447785 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -183.886322 (E_RNA) where: Base-Base interactions energy: -123.091 where: short stacking energy: -62.945 Base-Backbone interact. energy: 0.152 local terms energy: -60.947979 where: bonds (distance) C4'-P energy: -7.968 bonds (distance) P-C4' energy: -14.196 flat angles C4'-P-C4' energy: -12.016 flat angles P-C4'-P energy: -9.854 tors. eta vs tors. theta energy: -16.914 Dist. restrs. and SS energy: 0.439 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 473 Temperature: 1.350000 Total energy: -148.870570 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -148.870570 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -148.876646 (E_RNA) where: Base-Base interactions energy: -101.592 where: short stacking energy: -45.006 Base-Backbone interact. energy: -0.124 local terms energy: -47.160342 where: bonds (distance) C4'-P energy: -9.423 bonds (distance) P-C4' energy: -15.266 flat angles C4'-P-C4' energy: -10.631 flat angles P-C4'-P energy: -3.304 tors. eta vs tors. theta energy: -8.537 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: 1, replica: 6 ===================================== Write number: 474 Temperature: 0.900000 Total energy: -238.319255 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -238.319255 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -238.676774 (E_RNA) where: Base-Base interactions energy: -158.556 where: short stacking energy: -68.371 Base-Backbone interact. energy: -0.004 local terms energy: -80.116251 where: bonds (distance) C4'-P energy: -14.171 bonds (distance) P-C4' energy: -17.551 flat angles C4'-P-C4' energy: -15.681 flat angles P-C4'-P energy: -13.271 tors. eta vs tors. theta energy: -19.441 Dist. restrs. and SS energy: 0.358 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 474 Temperature: 0.950000 Total energy: -237.486217 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -237.486217 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -237.937976 (E_RNA) where: Base-Base interactions energy: -161.429 where: short stacking energy: -73.184 Base-Backbone interact. energy: -0.632 local terms energy: -75.876943 where: bonds (distance) C4'-P energy: -12.038 bonds (distance) P-C4' energy: -16.976 flat angles C4'-P-C4' energy: -14.310 flat angles P-C4'-P energy: -12.336 tors. eta vs tors. theta energy: -20.216 Dist. restrs. and SS energy: 0.452 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 474 Temperature: 1.000000 Total energy: -211.617133 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -211.617133 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -211.617133 (E_RNA) where: Base-Base interactions energy: -133.199 where: short stacking energy: -61.504 Base-Backbone interact. energy: -0.483 local terms energy: -77.935820 where: bonds (distance) C4'-P energy: -15.182 bonds (distance) P-C4' energy: -14.175 flat angles C4'-P-C4' energy: -17.012 flat angles P-C4'-P energy: -11.967 tors. eta vs tors. theta energy: -19.601 Dist. restrs. and SS energy: 0.000 (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: 474 Temperature: 1.050000 Total energy: -211.507892 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -211.507892 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -211.591682 (E_RNA) where: Base-Base interactions energy: -134.418 where: short stacking energy: -70.264 Base-Backbone interact. energy: -0.012 local terms energy: -77.161699 where: bonds (distance) C4'-P energy: -15.468 bonds (distance) P-C4' energy: -14.088 flat angles C4'-P-C4' energy: -15.120 flat angles P-C4'-P energy: -11.964 tors. eta vs tors. theta energy: -20.521 Dist. restrs. and SS energy: 0.084 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 474 Temperature: 1.100000 Total energy: -205.829888 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -205.829888 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -205.829888 (E_RNA) where: Base-Base interactions energy: -131.085 where: short stacking energy: -62.524 Base-Backbone interact. energy: 1.507 local terms energy: -76.251646 where: bonds (distance) C4'-P energy: -13.387 bonds (distance) P-C4' energy: -16.181 flat angles C4'-P-C4' energy: -16.239 flat angles P-C4'-P energy: -13.169 tors. eta vs tors. theta energy: -17.277 Dist. restrs. and SS energy: 0.000 (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: 474 Temperature: 1.150000 Total energy: -203.630297 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -203.630297 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -203.926195 (E_RNA) where: Base-Base interactions energy: -134.257 where: short stacking energy: -62.919 Base-Backbone interact. energy: -0.267 local terms energy: -69.402200 where: bonds (distance) C4'-P energy: -13.786 bonds (distance) P-C4' energy: -14.683 flat angles C4'-P-C4' energy: -15.039 flat angles P-C4'-P energy: -8.334 tors. eta vs tors. theta energy: -17.560 Dist. restrs. and SS energy: 0.296 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 474 Temperature: 1.200000 Total energy: -210.922379 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -210.922379 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -211.625485 (E_RNA) where: Base-Base interactions energy: -137.086 where: short stacking energy: -61.815 Base-Backbone interact. energy: -0.015 local terms energy: -74.524873 where: bonds (distance) C4'-P energy: -14.090 bonds (distance) P-C4' energy: -13.589 flat angles C4'-P-C4' energy: -17.680 flat angles P-C4'-P energy: -10.837 tors. eta vs tors. theta energy: -18.329 Dist. restrs. and SS energy: 0.703 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 474 Temperature: 1.250000 Total energy: -171.556025 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -171.556025 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -171.556025 (E_RNA) where: Base-Base interactions energy: -101.309 where: short stacking energy: -55.000 Base-Backbone interact. energy: 0.251 local terms energy: -70.498327 where: bonds (distance) C4'-P energy: -14.701 bonds (distance) P-C4' energy: -13.567 flat angles C4'-P-C4' energy: -13.630 flat angles P-C4'-P energy: -14.574 tors. eta vs tors. theta energy: -14.027 Dist. restrs. and SS energy: 0.000 (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: 474 Temperature: 1.300000 Total energy: -161.400604 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -161.400604 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -161.513391 (E_RNA) where: Base-Base interactions energy: -101.015 where: short stacking energy: -46.601 Base-Backbone interact. energy: -0.115 local terms energy: -60.382597 where: bonds (distance) C4'-P energy: -10.901 bonds (distance) P-C4' energy: -10.110 flat angles C4'-P-C4' energy: -17.308 flat angles P-C4'-P energy: -10.667 tors. eta vs tors. theta energy: -11.397 Dist. restrs. and SS energy: 0.113 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 474 Temperature: 1.350000 Total energy: -153.354998 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -153.354998 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -153.508406 (E_RNA) where: Base-Base interactions energy: -88.782 where: short stacking energy: -43.222 Base-Backbone interact. energy: -0.298 local terms energy: -64.427929 where: bonds (distance) C4'-P energy: -14.837 bonds (distance) P-C4' energy: -16.446 flat angles C4'-P-C4' energy: -17.421 flat angles P-C4'-P energy: -10.717 tors. eta vs tors. theta energy: -5.006 Dist. restrs. and SS energy: 0.153 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 475 Temperature: 0.900000 Total energy: -242.100870 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -242.100870 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -242.100870 (E_RNA) where: Base-Base interactions energy: -166.013 where: short stacking energy: -64.263 Base-Backbone interact. energy: -0.191 local terms energy: -75.897028 where: bonds (distance) C4'-P energy: -14.571 bonds (distance) P-C4' energy: -18.499 flat angles C4'-P-C4' energy: -14.185 flat angles P-C4'-P energy: -12.144 tors. eta vs tors. theta energy: -16.498 Dist. restrs. and SS energy: 0.000 (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: 475 Temperature: 0.950000 Total energy: -239.107481 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -239.107481 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -239.259967 (E_RNA) where: Base-Base interactions energy: -161.047 where: short stacking energy: -69.413 Base-Backbone interact. energy: -0.765 local terms energy: -77.447947 where: bonds (distance) C4'-P energy: -15.388 bonds (distance) P-C4' energy: -12.785 flat angles C4'-P-C4' energy: -16.493 flat angles P-C4'-P energy: -12.246 tors. eta vs tors. theta energy: -20.536 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: 3, replica: 2 ===================================== Write number: 475 Temperature: 1.000000 Total energy: -234.358377 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -234.358377 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -234.598651 (E_RNA) where: Base-Base interactions energy: -158.505 where: short stacking energy: -66.229 Base-Backbone interact. energy: -0.001 local terms energy: -76.093068 where: bonds (distance) C4'-P energy: -13.806 bonds (distance) P-C4' energy: -14.490 flat angles C4'-P-C4' energy: -14.503 flat angles P-C4'-P energy: -11.221 tors. eta vs tors. theta energy: -22.073 Dist. restrs. and SS energy: 0.240 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 475 Temperature: 1.050000 Total energy: -228.922341 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -228.922341 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -229.468775 (E_RNA) where: Base-Base interactions energy: -157.003 where: short stacking energy: -63.534 Base-Backbone interact. energy: 0.165 local terms energy: -72.629833 where: bonds (distance) C4'-P energy: -16.388 bonds (distance) P-C4' energy: -14.485 flat angles C4'-P-C4' energy: -17.619 flat angles P-C4'-P energy: -8.302 tors. eta vs tors. theta energy: -15.835 Dist. restrs. and SS energy: 0.546 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 475 Temperature: 1.100000 Total energy: -221.026487 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -221.026487 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -221.151126 (E_RNA) where: Base-Base interactions energy: -142.029 where: short stacking energy: -63.303 Base-Backbone interact. energy: -0.007 local terms energy: -79.115433 where: bonds (distance) C4'-P energy: -14.876 bonds (distance) P-C4' energy: -12.153 flat angles C4'-P-C4' energy: -17.323 flat angles P-C4'-P energy: -12.286 tors. eta vs tors. theta energy: -22.478 Dist. restrs. and SS energy: 0.125 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 475 Temperature: 1.150000 Total energy: -197.949695 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -197.949695 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -198.510775 (E_RNA) where: Base-Base interactions energy: -138.412 where: short stacking energy: -64.121 Base-Backbone interact. energy: -0.108 local terms energy: -59.990702 where: bonds (distance) C4'-P energy: -7.522 bonds (distance) P-C4' energy: -11.632 flat angles C4'-P-C4' energy: -14.074 flat angles P-C4'-P energy: -7.615 tors. eta vs tors. theta energy: -19.147 Dist. restrs. and SS energy: 0.561 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 475 Temperature: 1.200000 Total energy: -192.623569 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -192.623569 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -192.624310 (E_RNA) where: Base-Base interactions energy: -123.814 where: short stacking energy: -62.200 Base-Backbone interact. energy: -0.006 local terms energy: -68.804343 where: bonds (distance) C4'-P energy: -11.672 bonds (distance) P-C4' energy: -15.072 flat angles C4'-P-C4' energy: -17.396 flat angles P-C4'-P energy: -10.119 tors. eta vs tors. theta energy: -14.546 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: 1 ===================================== Write number: 475 Temperature: 1.250000 Total energy: -199.244671 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -199.244671 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -199.541643 (E_RNA) where: Base-Base interactions energy: -125.744 where: short stacking energy: -55.817 Base-Backbone interact. energy: -0.044 local terms energy: -73.753281 where: bonds (distance) C4'-P energy: -16.391 bonds (distance) P-C4' energy: -16.201 flat angles C4'-P-C4' energy: -17.130 flat angles P-C4'-P energy: -9.001 tors. eta vs tors. theta energy: -15.031 Dist. restrs. and SS energy: 0.297 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 475 Temperature: 1.300000 Total energy: -157.658697 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -157.658697 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -157.672993 (E_RNA) where: Base-Base interactions energy: -95.604 where: short stacking energy: -47.450 Base-Backbone interact. energy: -0.235 local terms energy: -61.833626 where: bonds (distance) C4'-P energy: -15.394 bonds (distance) P-C4' energy: -14.554 flat angles C4'-P-C4' energy: -13.527 flat angles P-C4'-P energy: -7.558 tors. eta vs tors. theta energy: -10.801 Dist. restrs. and SS energy: 0.014 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 475 Temperature: 1.350000 Total energy: -179.843127 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -179.843127 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -179.899328 (E_RNA) where: Base-Base interactions energy: -105.385 where: short stacking energy: -53.626 Base-Backbone interact. energy: -0.046 local terms energy: -74.468141 where: bonds (distance) C4'-P energy: -17.148 bonds (distance) P-C4' energy: -18.637 flat angles C4'-P-C4' energy: -14.975 flat angles P-C4'-P energy: -8.615 tors. eta vs tors. theta energy: -15.093 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: 10 ===================================== Write number: 476 Temperature: 0.900000 Total energy: -235.930249 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -235.930249 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -235.967113 (E_RNA) where: Base-Base interactions energy: -149.378 where: short stacking energy: -69.245 Base-Backbone interact. energy: -0.049 local terms energy: -86.540036 where: bonds (distance) C4'-P energy: -17.437 bonds (distance) P-C4' energy: -17.193 flat angles C4'-P-C4' energy: -16.860 flat angles P-C4'-P energy: -12.592 tors. eta vs tors. theta energy: -22.458 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: 6 ===================================== Write number: 476 Temperature: 0.950000 Total energy: -228.789829 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -228.789829 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -229.053506 (E_RNA) where: Base-Base interactions energy: -152.101 where: short stacking energy: -64.529 Base-Backbone interact. energy: -0.740 local terms energy: -76.212281 where: bonds (distance) C4'-P energy: -16.035 bonds (distance) P-C4' energy: -15.649 flat angles C4'-P-C4' energy: -15.362 flat angles P-C4'-P energy: -11.041 tors. eta vs tors. theta energy: -18.126 Dist. restrs. and SS energy: 0.264 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 476 Temperature: 1.000000 Total energy: -228.723860 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -228.723860 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -228.821377 (E_RNA) where: Base-Base interactions energy: -148.295 where: short stacking energy: -56.305 Base-Backbone interact. energy: -1.271 local terms energy: -79.254709 where: bonds (distance) C4'-P energy: -15.579 bonds (distance) P-C4' energy: -14.070 flat angles C4'-P-C4' energy: -16.728 flat angles P-C4'-P energy: -15.367 tors. eta vs tors. theta energy: -17.511 Dist. restrs. and SS energy: 0.098 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 476 Temperature: 1.050000 Total energy: -235.093584 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -235.093584 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -235.111234 (E_RNA) where: Base-Base interactions energy: -152.922 where: short stacking energy: -63.719 Base-Backbone interact. energy: -0.422 local terms energy: -81.766547 where: bonds (distance) C4'-P energy: -13.974 bonds (distance) P-C4' energy: -18.024 flat angles C4'-P-C4' energy: -14.130 flat angles P-C4'-P energy: -12.545 tors. eta vs tors. theta energy: -23.094 Dist. restrs. and SS energy: 0.018 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 476 Temperature: 1.100000 Total energy: -206.537572 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -206.537572 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -207.154895 (E_RNA) where: Base-Base interactions energy: -139.368 where: short stacking energy: -59.352 Base-Backbone interact. energy: -0.728 local terms energy: -67.058965 where: bonds (distance) C4'-P energy: -16.089 bonds (distance) P-C4' energy: -8.367 flat angles C4'-P-C4' energy: -16.860 flat angles P-C4'-P energy: -9.150 tors. eta vs tors. theta energy: -16.594 Dist. restrs. and SS energy: 0.617 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 476 Temperature: 1.150000 Total energy: -210.637350 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -210.637350 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -211.028925 (E_RNA) where: Base-Base interactions energy: -132.501 where: short stacking energy: -75.720 Base-Backbone interact. energy: -0.052 local terms energy: -78.475506 where: bonds (distance) C4'-P energy: -14.798 bonds (distance) P-C4' energy: -12.679 flat angles C4'-P-C4' energy: -17.126 flat angles P-C4'-P energy: -10.994 tors. eta vs tors. theta energy: -22.879 Dist. restrs. and SS energy: 0.392 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 476 Temperature: 1.200000 Total energy: -204.680799 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -204.680799 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -205.046771 (E_RNA) where: Base-Base interactions energy: -138.528 where: short stacking energy: -58.476 Base-Backbone interact. energy: -0.950 local terms energy: -65.569171 where: bonds (distance) C4'-P energy: -13.468 bonds (distance) P-C4' energy: -12.218 flat angles C4'-P-C4' energy: -14.780 flat angles P-C4'-P energy: -12.236 tors. eta vs tors. theta energy: -12.868 Dist. restrs. and SS energy: 0.366 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 476 Temperature: 1.250000 Total energy: -180.244459 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -180.244459 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -180.267703 (E_RNA) where: Base-Base interactions energy: -118.679 where: short stacking energy: -57.172 Base-Backbone interact. energy: -0.239 local terms energy: -61.350010 where: bonds (distance) C4'-P energy: -17.161 bonds (distance) P-C4' energy: -11.301 flat angles C4'-P-C4' energy: -11.805 flat angles P-C4'-P energy: -7.299 tors. eta vs tors. theta energy: -13.783 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: 476 Temperature: 1.300000 Total energy: -183.744130 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -183.744130 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -183.974243 (E_RNA) where: Base-Base interactions energy: -122.400 where: short stacking energy: -57.310 Base-Backbone interact. energy: -0.607 local terms energy: -60.966515 where: bonds (distance) C4'-P energy: -13.936 bonds (distance) P-C4' energy: -14.318 flat angles C4'-P-C4' energy: -15.719 flat angles P-C4'-P energy: -3.986 tors. eta vs tors. theta energy: -13.008 Dist. restrs. and SS energy: 0.230 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 476 Temperature: 1.350000 Total energy: -154.493052 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -154.493052 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -154.807161 (E_RNA) where: Base-Base interactions energy: -93.124 where: short stacking energy: -39.169 Base-Backbone interact. energy: -0.213 local terms energy: -61.470044 where: bonds (distance) C4'-P energy: -15.327 bonds (distance) P-C4' energy: -13.231 flat angles C4'-P-C4' energy: -12.347 flat angles P-C4'-P energy: -10.086 tors. eta vs tors. theta energy: -10.480 Dist. restrs. and SS energy: 0.314 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 477 Temperature: 0.900000 Total energy: -239.314307 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -239.314307 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -239.523193 (E_RNA) where: Base-Base interactions energy: -159.572 where: short stacking energy: -61.962 Base-Backbone interact. energy: -1.093 local terms energy: -78.858341 where: bonds (distance) C4'-P energy: -13.874 bonds (distance) P-C4' energy: -18.478 flat angles C4'-P-C4' energy: -15.203 flat angles P-C4'-P energy: -10.334 tors. eta vs tors. theta energy: -20.969 Dist. restrs. and SS energy: 0.209 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 477 Temperature: 0.950000 Total energy: -246.587887 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -246.587887 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -246.633325 (E_RNA) where: Base-Base interactions energy: -165.392 where: short stacking energy: -75.607 Base-Backbone interact. energy: -0.154 local terms energy: -81.087469 where: bonds (distance) C4'-P energy: -11.411 bonds (distance) P-C4' energy: -18.165 flat angles C4'-P-C4' energy: -15.556 flat angles P-C4'-P energy: -13.185 tors. eta vs tors. theta energy: -22.771 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: 6 ===================================== Write number: 477 Temperature: 1.000000 Total energy: -235.159087 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -235.159087 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -235.454231 (E_RNA) where: Base-Base interactions energy: -159.123 where: short stacking energy: -72.624 Base-Backbone interact. energy: -0.800 local terms energy: -75.531099 where: bonds (distance) C4'-P energy: -9.196 bonds (distance) P-C4' energy: -13.417 flat angles C4'-P-C4' energy: -17.238 flat angles P-C4'-P energy: -12.463 tors. eta vs tors. theta energy: -23.218 Dist. restrs. and SS energy: 0.295 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 477 Temperature: 1.050000 Total energy: -211.645222 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -211.645222 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -211.708689 (E_RNA) where: Base-Base interactions energy: -140.469 where: short stacking energy: -66.950 Base-Backbone interact. energy: -0.133 local terms energy: -71.107678 where: bonds (distance) C4'-P energy: -14.448 bonds (distance) P-C4' energy: -14.152 flat angles C4'-P-C4' energy: -16.152 flat angles P-C4'-P energy: -10.949 tors. eta vs tors. theta energy: -15.406 Dist. restrs. and SS energy: 0.063 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 477 Temperature: 1.100000 Total energy: -214.852826 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -214.852826 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -214.858933 (E_RNA) where: Base-Base interactions energy: -141.764 where: short stacking energy: -63.885 Base-Backbone interact. energy: -0.558 local terms energy: -72.536222 where: bonds (distance) C4'-P energy: -13.650 bonds (distance) P-C4' energy: -15.113 flat angles C4'-P-C4' energy: -12.535 flat angles P-C4'-P energy: -12.841 tors. eta vs tors. theta energy: -18.397 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: 1 ===================================== Write number: 477 Temperature: 1.150000 Total energy: -206.274494 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -206.274494 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -207.975157 (E_RNA) where: Base-Base interactions energy: -132.114 where: short stacking energy: -49.108 Base-Backbone interact. energy: -0.329 local terms energy: -75.532086 where: bonds (distance) C4'-P energy: -15.302 bonds (distance) P-C4' energy: -14.439 flat angles C4'-P-C4' energy: -17.333 flat angles P-C4'-P energy: -12.734 tors. eta vs tors. theta energy: -15.725 Dist. restrs. and SS energy: 1.701 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 477 Temperature: 1.200000 Total energy: -187.184370 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -187.184370 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -187.330543 (E_RNA) where: Base-Base interactions energy: -116.112 where: short stacking energy: -49.923 Base-Backbone interact. energy: -0.084 local terms energy: -71.134661 where: bonds (distance) C4'-P energy: -13.347 bonds (distance) P-C4' energy: -15.953 flat angles C4'-P-C4' energy: -16.442 flat angles P-C4'-P energy: -14.850 tors. eta vs tors. theta energy: -10.543 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: 8 ===================================== Write number: 477 Temperature: 1.250000 Total energy: -183.033648 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -183.033648 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -183.405744 (E_RNA) where: Base-Base interactions energy: -116.885 where: short stacking energy: -52.176 Base-Backbone interact. energy: -0.001 local terms energy: -66.520166 where: bonds (distance) C4'-P energy: -13.746 bonds (distance) P-C4' energy: -14.950 flat angles C4'-P-C4' energy: -11.831 flat angles P-C4'-P energy: -9.643 tors. eta vs tors. theta energy: -16.351 Dist. restrs. and SS energy: 0.372 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 477 Temperature: 1.300000 Total energy: -142.511272 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -142.511272 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -142.653407 (E_RNA) where: Base-Base interactions energy: -85.067 where: short stacking energy: -32.516 Base-Backbone interact. energy: -0.745 local terms energy: -56.841490 where: bonds (distance) C4'-P energy: -10.697 bonds (distance) P-C4' energy: -16.101 flat angles C4'-P-C4' energy: -12.722 flat angles P-C4'-P energy: -11.323 tors. eta vs tors. theta energy: -5.998 Dist. restrs. and SS energy: 0.142 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 477 Temperature: 1.350000 Total energy: -153.659127 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -153.659127 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -153.659127 (E_RNA) where: Base-Base interactions energy: -101.561 where: short stacking energy: -37.134 Base-Backbone interact. energy: -0.424 local terms energy: -51.674491 where: bonds (distance) C4'-P energy: -11.940 bonds (distance) P-C4' energy: -16.411 flat angles C4'-P-C4' energy: -11.804 flat angles P-C4'-P energy: -6.855 tors. eta vs tors. theta energy: -4.666 Dist. restrs. and SS energy: -0.000 (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: 478 Temperature: 0.900000 Total energy: -248.195384 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -248.195384 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -248.215276 (E_RNA) where: Base-Base interactions energy: -164.740 where: short stacking energy: -79.612 Base-Backbone interact. energy: -0.067 local terms energy: -83.408068 where: bonds (distance) C4'-P energy: -14.474 bonds (distance) P-C4' energy: -15.983 flat angles C4'-P-C4' energy: -16.555 flat angles P-C4'-P energy: -12.879 tors. eta vs tors. theta energy: -23.517 Dist. restrs. and SS energy: 0.020 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 478 Temperature: 0.950000 Total energy: -240.612015 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -240.612015 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -240.658539 (E_RNA) where: Base-Base interactions energy: -164.898 where: short stacking energy: -77.311 Base-Backbone interact. energy: -0.396 local terms energy: -75.364920 where: bonds (distance) C4'-P energy: -15.882 bonds (distance) P-C4' energy: -14.905 flat angles C4'-P-C4' energy: -12.612 flat angles P-C4'-P energy: -11.562 tors. eta vs tors. theta energy: -20.404 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: 6 ===================================== Write number: 478 Temperature: 1.000000 Total energy: -234.981666 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -234.981666 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -235.142786 (E_RNA) where: Base-Base interactions energy: -160.076 where: short stacking energy: -69.773 Base-Backbone interact. energy: -0.871 local terms energy: -74.195798 where: bonds (distance) C4'-P energy: -14.445 bonds (distance) P-C4' energy: -14.651 flat angles C4'-P-C4' energy: -16.579 flat angles P-C4'-P energy: -6.646 tors. eta vs tors. theta energy: -21.875 Dist. restrs. and SS energy: 0.161 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 478 Temperature: 1.050000 Total energy: -231.905665 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -231.905665 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -231.915719 (E_RNA) where: Base-Base interactions energy: -160.261 where: short stacking energy: -75.077 Base-Backbone interact. energy: -0.115 local terms energy: -71.539748 where: bonds (distance) C4'-P energy: -10.967 bonds (distance) P-C4' energy: -14.154 flat angles C4'-P-C4' energy: -12.379 flat angles P-C4'-P energy: -9.935 tors. eta vs tors. theta energy: -24.105 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: 5, replica: 5 ===================================== Write number: 478 Temperature: 1.100000 Total energy: -220.230100 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -220.230100 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -220.595557 (E_RNA) where: Base-Base interactions energy: -146.201 where: short stacking energy: -62.256 Base-Backbone interact. energy: 2.035 local terms energy: -76.429555 where: bonds (distance) C4'-P energy: -13.964 bonds (distance) P-C4' energy: -12.456 flat angles C4'-P-C4' energy: -19.164 flat angles P-C4'-P energy: -12.863 tors. eta vs tors. theta energy: -17.982 Dist. restrs. and SS energy: 0.365 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 478 Temperature: 1.150000 Total energy: -198.632265 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -198.632265 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -199.278540 (E_RNA) where: Base-Base interactions energy: -129.742 where: short stacking energy: -55.443 Base-Backbone interact. energy: -0.007 local terms energy: -69.530424 where: bonds (distance) C4'-P energy: -16.117 bonds (distance) P-C4' energy: -13.650 flat angles C4'-P-C4' energy: -12.772 flat angles P-C4'-P energy: -12.229 tors. eta vs tors. theta energy: -14.763 Dist. restrs. and SS energy: 0.646 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 478 Temperature: 1.200000 Total energy: -195.254695 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -195.254695 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -195.512023 (E_RNA) where: Base-Base interactions energy: -132.644 where: short stacking energy: -62.853 Base-Backbone interact. energy: -0.048 local terms energy: -62.820638 where: bonds (distance) C4'-P energy: -10.517 bonds (distance) P-C4' energy: -16.544 flat angles C4'-P-C4' energy: -11.085 flat angles P-C4'-P energy: -10.143 tors. eta vs tors. theta energy: -14.533 Dist. restrs. and SS energy: 0.257 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 478 Temperature: 1.250000 Total energy: -175.635691 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -175.635691 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -175.854094 (E_RNA) where: Base-Base interactions energy: -109.413 where: short stacking energy: -55.956 Base-Backbone interact. energy: -0.709 local terms energy: -65.732216 where: bonds (distance) C4'-P energy: -14.656 bonds (distance) P-C4' energy: -15.131 flat angles C4'-P-C4' energy: -12.939 flat angles P-C4'-P energy: -9.003 tors. eta vs tors. theta energy: -14.003 Dist. restrs. and SS energy: 0.218 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 478 Temperature: 1.300000 Total energy: -139.959212 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -139.959212 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -140.150665 (E_RNA) where: Base-Base interactions energy: -78.808 where: short stacking energy: -33.639 Base-Backbone interact. energy: -0.314 local terms energy: -61.028520 where: bonds (distance) C4'-P energy: -14.628 bonds (distance) P-C4' energy: -16.318 flat angles C4'-P-C4' energy: -17.396 flat angles P-C4'-P energy: -7.706 tors. eta vs tors. theta energy: -4.980 Dist. restrs. and SS energy: 0.191 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 478 Temperature: 1.350000 Total energy: -154.027888 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -154.027888 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -154.228940 (E_RNA) where: Base-Base interactions energy: -101.808 where: short stacking energy: -38.732 Base-Backbone interact. energy: -0.280 local terms energy: -52.141302 where: bonds (distance) C4'-P energy: -12.445 bonds (distance) P-C4' energy: -10.756 flat angles C4'-P-C4' energy: -13.896 flat angles P-C4'-P energy: -8.888 tors. eta vs tors. theta energy: -6.156 Dist. restrs. and SS energy: 0.201 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 479 Temperature: 0.900000 Total energy: -241.402541 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -241.402541 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -241.747148 (E_RNA) where: Base-Base interactions energy: -165.067 where: short stacking energy: -66.874 Base-Backbone interact. energy: -0.149 local terms energy: -76.531033 where: bonds (distance) C4'-P energy: -14.433 bonds (distance) P-C4' energy: -15.347 flat angles C4'-P-C4' energy: -15.349 flat angles P-C4'-P energy: -13.313 tors. eta vs tors. theta energy: -18.090 Dist. restrs. and SS energy: 0.345 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 479 Temperature: 0.950000 Total energy: -244.067999 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -244.067999 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -244.230297 (E_RNA) where: Base-Base interactions energy: -162.481 where: short stacking energy: -71.380 Base-Backbone interact. energy: -0.078 local terms energy: -81.671277 where: bonds (distance) C4'-P energy: -17.203 bonds (distance) P-C4' energy: -15.737 flat angles C4'-P-C4' energy: -18.211 flat angles P-C4'-P energy: -7.808 tors. eta vs tors. theta energy: -22.712 Dist. restrs. and SS energy: 0.162 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 479 Temperature: 1.000000 Total energy: -236.991723 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -236.991723 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -237.675830 (E_RNA) where: Base-Base interactions energy: -160.574 where: short stacking energy: -75.409 Base-Backbone interact. energy: 1.374 local terms energy: -78.476319 where: bonds (distance) C4'-P energy: -15.588 bonds (distance) P-C4' energy: -17.841 flat angles C4'-P-C4' energy: -18.624 flat angles P-C4'-P energy: -6.682 tors. eta vs tors. theta energy: -19.741 Dist. restrs. and SS energy: 0.684 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 479 Temperature: 1.050000 Total energy: -221.111027 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -221.111027 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -221.271350 (E_RNA) where: Base-Base interactions energy: -150.794 where: short stacking energy: -58.454 Base-Backbone interact. energy: -0.595 local terms energy: -69.882336 where: bonds (distance) C4'-P energy: -15.384 bonds (distance) P-C4' energy: -15.318 flat angles C4'-P-C4' energy: -13.415 flat angles P-C4'-P energy: -6.856 tors. eta vs tors. theta energy: -18.910 Dist. restrs. and SS energy: 0.160 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 479 Temperature: 1.100000 Total energy: -225.529129 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -225.529129 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -225.720807 (E_RNA) where: Base-Base interactions energy: -157.415 where: short stacking energy: -63.219 Base-Backbone interact. energy: -1.347 local terms energy: -66.958545 where: bonds (distance) C4'-P energy: -11.161 bonds (distance) P-C4' energy: -15.496 flat angles C4'-P-C4' energy: -16.058 flat angles P-C4'-P energy: -5.975 tors. eta vs tors. theta energy: -18.268 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: 6, replica: 3 ===================================== Write number: 479 Temperature: 1.150000 Total energy: -211.247433 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -211.247433 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -211.671842 (E_RNA) where: Base-Base interactions energy: -140.244 where: short stacking energy: -62.660 Base-Backbone interact. energy: -0.021 local terms energy: -71.406503 where: bonds (distance) C4'-P energy: -10.731 bonds (distance) P-C4' energy: -13.627 flat angles C4'-P-C4' energy: -17.540 flat angles P-C4'-P energy: -14.958 tors. eta vs tors. theta energy: -14.551 Dist. restrs. and SS energy: 0.424 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 479 Temperature: 1.200000 Total energy: -178.710570 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -178.710570 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -178.753405 (E_RNA) where: Base-Base interactions energy: -110.611 where: short stacking energy: -48.857 Base-Backbone interact. energy: -1.211 local terms energy: -66.931380 where: bonds (distance) C4'-P energy: -13.199 bonds (distance) P-C4' energy: -14.110 flat angles C4'-P-C4' energy: -18.438 flat angles P-C4'-P energy: -8.953 tors. eta vs tors. theta energy: -12.232 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: 8, replica: 7 ===================================== Write number: 479 Temperature: 1.250000 Total energy: -164.336809 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -164.336809 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -164.414355 (E_RNA) where: Base-Base interactions energy: -103.761 where: short stacking energy: -51.396 Base-Backbone interact. energy: -1.297 local terms energy: -59.356814 where: bonds (distance) C4'-P energy: -11.323 bonds (distance) P-C4' energy: -11.331 flat angles C4'-P-C4' energy: -13.875 flat angles P-C4'-P energy: -10.382 tors. eta vs tors. theta energy: -12.447 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: 8 ===================================== Write number: 479 Temperature: 1.300000 Total energy: -160.933786 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -160.933786 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -161.275286 (E_RNA) where: Base-Base interactions energy: -111.691 where: short stacking energy: -47.571 Base-Backbone interact. energy: -0.102 local terms energy: -49.481770 where: bonds (distance) C4'-P energy: -8.020 bonds (distance) P-C4' energy: -17.348 flat angles C4'-P-C4' energy: -10.162 flat angles P-C4'-P energy: -5.116 tors. eta vs tors. theta energy: -8.835 Dist. restrs. and SS energy: 0.342 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 479 Temperature: 1.350000 Total energy: -145.981183 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -145.981183 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -146.065527 (E_RNA) where: Base-Base interactions energy: -86.890 where: short stacking energy: -39.007 Base-Backbone interact. energy: -0.246 local terms energy: -58.930046 where: bonds (distance) C4'-P energy: -12.516 bonds (distance) P-C4' energy: -15.243 flat angles C4'-P-C4' energy: -12.812 flat angles P-C4'-P energy: -12.060 tors. eta vs tors. theta energy: -6.299 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: 9 ===================================== Write number: 480 Temperature: 0.900000 Total energy: -243.330361 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -243.330361 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -243.576933 (E_RNA) where: Base-Base interactions energy: -162.086 where: short stacking energy: -70.468 Base-Backbone interact. energy: -0.056 local terms energy: -81.434997 where: bonds (distance) C4'-P energy: -16.370 bonds (distance) P-C4' energy: -16.138 flat angles C4'-P-C4' energy: -16.557 flat angles P-C4'-P energy: -11.042 tors. eta vs tors. theta energy: -21.328 Dist. restrs. and SS energy: 0.247 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 480 Temperature: 0.950000 Total energy: -244.812329 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -244.812329 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -245.115914 (E_RNA) where: Base-Base interactions energy: -158.958 where: short stacking energy: -69.933 Base-Backbone interact. energy: -0.650 local terms energy: -85.508286 where: bonds (distance) C4'-P energy: -15.228 bonds (distance) P-C4' energy: -16.545 flat angles C4'-P-C4' energy: -17.971 flat angles P-C4'-P energy: -12.610 tors. eta vs tors. theta energy: -23.155 Dist. restrs. and SS energy: 0.304 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 480 Temperature: 1.000000 Total energy: -240.050067 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -240.050067 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -240.238400 (E_RNA) where: Base-Base interactions energy: -164.624 where: short stacking energy: -67.854 Base-Backbone interact. energy: -0.244 local terms energy: -75.370739 where: bonds (distance) C4'-P energy: -13.923 bonds (distance) P-C4' energy: -11.225 flat angles C4'-P-C4' energy: -17.111 flat angles P-C4'-P energy: -12.014 tors. eta vs tors. theta energy: -21.097 Dist. restrs. and SS energy: 0.188 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 480 Temperature: 1.050000 Total energy: -228.854773 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -228.854773 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -229.543753 (E_RNA) where: Base-Base interactions energy: -158.525 where: short stacking energy: -63.647 Base-Backbone interact. energy: -0.724 local terms energy: -70.294655 where: bonds (distance) C4'-P energy: -11.601 bonds (distance) P-C4' energy: -14.765 flat angles C4'-P-C4' energy: -15.864 flat angles P-C4'-P energy: -6.333 tors. eta vs tors. theta energy: -21.731 Dist. restrs. and SS energy: 0.689 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 480 Temperature: 1.100000 Total energy: -242.778839 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -242.778839 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -242.778839 (E_RNA) where: Base-Base interactions energy: -161.985 where: short stacking energy: -71.760 Base-Backbone interact. energy: -0.677 local terms energy: -80.116892 where: bonds (distance) C4'-P energy: -16.432 bonds (distance) P-C4' energy: -17.921 flat angles C4'-P-C4' energy: -11.342 flat angles P-C4'-P energy: -10.284 tors. eta vs tors. theta energy: -24.138 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: 6, replica: 3 ===================================== Write number: 480 Temperature: 1.150000 Total energy: -191.210459 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -191.210459 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -191.654664 (E_RNA) where: Base-Base interactions energy: -122.518 where: short stacking energy: -57.066 Base-Backbone interact. energy: -0.205 local terms energy: -68.931857 where: bonds (distance) C4'-P energy: -14.214 bonds (distance) P-C4' energy: -17.613 flat angles C4'-P-C4' energy: -15.378 flat angles P-C4'-P energy: -7.024 tors. eta vs tors. theta energy: -14.704 Dist. restrs. and SS energy: 0.444 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 480 Temperature: 1.200000 Total energy: -173.568022 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -173.568022 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -173.744459 (E_RNA) where: Base-Base interactions energy: -106.594 where: short stacking energy: -45.858 Base-Backbone interact. energy: -0.040 local terms energy: -67.109864 where: bonds (distance) C4'-P energy: -16.771 bonds (distance) P-C4' energy: -14.141 flat angles C4'-P-C4' energy: -16.245 flat angles P-C4'-P energy: -10.938 tors. eta vs tors. theta energy: -9.014 Dist. restrs. and SS energy: 0.176 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 480 Temperature: 1.250000 Total energy: -177.642462 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -177.642462 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -177.658705 (E_RNA) where: Base-Base interactions energy: -119.267 where: short stacking energy: -59.339 Base-Backbone interact. energy: -0.068 local terms energy: -58.323633 where: bonds (distance) C4'-P energy: -9.326 bonds (distance) P-C4' energy: -7.631 flat angles C4'-P-C4' energy: -17.017 flat angles P-C4'-P energy: -7.882 tors. eta vs tors. theta energy: -16.467 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: 480 Temperature: 1.300000 Total energy: -155.121346 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -155.121346 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -155.126097 (E_RNA) where: Base-Base interactions energy: -104.363 where: short stacking energy: -42.498 Base-Backbone interact. energy: -0.022 local terms energy: -50.740409 where: bonds (distance) C4'-P energy: -13.575 bonds (distance) P-C4' energy: -10.178 flat angles C4'-P-C4' energy: -15.280 flat angles P-C4'-P energy: -3.829 tors. eta vs tors. theta energy: -7.878 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: 10, replica: 8 ===================================== Write number: 480 Temperature: 1.350000 Total energy: -156.679534 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -156.679534 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -156.798857 (E_RNA) where: Base-Base interactions energy: -101.277 where: short stacking energy: -45.711 Base-Backbone interact. energy: -1.453 local terms energy: -54.068171 where: bonds (distance) C4'-P energy: -12.659 bonds (distance) P-C4' energy: -11.210 flat angles C4'-P-C4' energy: -15.282 flat angles P-C4'-P energy: -9.352 tors. eta vs tors. theta energy: -5.564 Dist. restrs. and SS energy: 0.119 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 481 Temperature: 0.900000 Total energy: -219.121862 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -219.121862 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -219.206757 (E_RNA) where: Base-Base interactions energy: -142.382 where: short stacking energy: -67.882 Base-Backbone interact. energy: -0.063 local terms energy: -76.761881 where: bonds (distance) C4'-P energy: -18.236 bonds (distance) P-C4' energy: -11.301 flat angles C4'-P-C4' energy: -18.077 flat angles P-C4'-P energy: -7.916 tors. eta vs tors. theta energy: -21.232 Dist. restrs. and SS energy: 0.085 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 481 Temperature: 0.950000 Total energy: -243.510038 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -243.510038 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -243.551669 (E_RNA) where: Base-Base interactions energy: -163.026 where: short stacking energy: -69.658 Base-Backbone interact. energy: -0.225 local terms energy: -80.300634 where: bonds (distance) C4'-P energy: -13.485 bonds (distance) P-C4' energy: -16.309 flat angles C4'-P-C4' energy: -17.935 flat angles P-C4'-P energy: -8.807 tors. eta vs tors. theta energy: -23.765 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: 481 Temperature: 1.000000 Total energy: -237.023868 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -237.023868 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -237.098108 (E_RNA) where: Base-Base interactions energy: -154.358 where: short stacking energy: -71.315 Base-Backbone interact. energy: -0.282 local terms energy: -82.457945 where: bonds (distance) C4'-P energy: -14.250 bonds (distance) P-C4' energy: -15.479 flat angles C4'-P-C4' energy: -16.784 flat angles P-C4'-P energy: -12.674 tors. eta vs tors. theta energy: -23.270 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: 2 ===================================== Write number: 481 Temperature: 1.050000 Total energy: -229.592958 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -229.592958 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -229.600407 (E_RNA) where: Base-Base interactions energy: -154.353 where: short stacking energy: -63.445 Base-Backbone interact. energy: -0.697 local terms energy: -74.549952 where: bonds (distance) C4'-P energy: -11.733 bonds (distance) P-C4' energy: -17.551 flat angles C4'-P-C4' energy: -13.012 flat angles P-C4'-P energy: -11.945 tors. eta vs tors. theta energy: -20.309 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: 5, replica: 10 ===================================== Write number: 481 Temperature: 1.100000 Total energy: -204.787417 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -204.787417 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -204.821237 (E_RNA) where: Base-Base interactions energy: -127.538 where: short stacking energy: -61.182 Base-Backbone interact. energy: -0.281 local terms energy: -77.002265 where: bonds (distance) C4'-P energy: -13.861 bonds (distance) P-C4' energy: -18.401 flat angles C4'-P-C4' energy: -14.551 flat angles P-C4'-P energy: -10.497 tors. eta vs tors. theta energy: -19.691 Dist. restrs. and SS energy: 0.034 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 481 Temperature: 1.150000 Total energy: -180.246951 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -180.246951 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -180.789164 (E_RNA) where: Base-Base interactions energy: -118.882 where: short stacking energy: -56.318 Base-Backbone interact. energy: 0.790 local terms energy: -62.696945 where: bonds (distance) C4'-P energy: -14.048 bonds (distance) P-C4' energy: -14.825 flat angles C4'-P-C4' energy: -13.864 flat angles P-C4'-P energy: -6.917 tors. eta vs tors. theta energy: -13.043 Dist. restrs. and SS energy: 0.542 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 481 Temperature: 1.200000 Total energy: -184.566912 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -184.566912 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -184.644589 (E_RNA) where: Base-Base interactions energy: -117.640 where: short stacking energy: -54.612 Base-Backbone interact. energy: -0.090 local terms energy: -66.915141 where: bonds (distance) C4'-P energy: -9.928 bonds (distance) P-C4' energy: -16.141 flat angles C4'-P-C4' energy: -13.631 flat angles P-C4'-P energy: -12.343 tors. eta vs tors. theta energy: -14.873 Dist. restrs. and SS energy: 0.078 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 481 Temperature: 1.250000 Total energy: -156.722927 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -156.722927 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -156.726765 (E_RNA) where: Base-Base interactions energy: -98.879 where: short stacking energy: -47.503 Base-Backbone interact. energy: -0.740 local terms energy: -57.108177 where: bonds (distance) C4'-P energy: -9.599 bonds (distance) P-C4' energy: -14.645 flat angles C4'-P-C4' energy: -16.280 flat angles P-C4'-P energy: -8.164 tors. eta vs tors. theta energy: -8.420 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: 481 Temperature: 1.300000 Total energy: -167.574983 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -167.574983 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -167.682004 (E_RNA) where: Base-Base interactions energy: -102.551 where: short stacking energy: -45.013 Base-Backbone interact. energy: -0.158 local terms energy: -64.973033 where: bonds (distance) C4'-P energy: -16.776 bonds (distance) P-C4' energy: -15.439 flat angles C4'-P-C4' energy: -14.986 flat angles P-C4'-P energy: -8.825 tors. eta vs tors. theta energy: -8.948 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: 10, replica: 8 ===================================== Write number: 481 Temperature: 1.350000 Total energy: -145.855406 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -145.855406 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -145.894650 (E_RNA) where: Base-Base interactions energy: -94.892 where: short stacking energy: -43.042 Base-Backbone interact. energy: -0.207 local terms energy: -50.796313 where: bonds (distance) C4'-P energy: -9.017 bonds (distance) P-C4' energy: -14.616 flat angles C4'-P-C4' energy: -8.780 flat angles P-C4'-P energy: -9.348 tors. eta vs tors. theta energy: -9.034 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: 1, replica: 5 ===================================== Write number: 482 Temperature: 0.900000 Total energy: -246.783865 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -246.783865 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -247.063825 (E_RNA) where: Base-Base interactions energy: -168.018 where: short stacking energy: -73.495 Base-Backbone interact. energy: -0.112 local terms energy: -78.933297 where: bonds (distance) C4'-P energy: -14.317 bonds (distance) P-C4' energy: -16.120 flat angles C4'-P-C4' energy: -18.585 flat angles P-C4'-P energy: -9.312 tors. eta vs tors. theta energy: -20.599 Dist. restrs. and SS energy: 0.280 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 482 Temperature: 0.950000 Total energy: -215.126733 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -215.126733 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -215.224260 (E_RNA) where: Base-Base interactions energy: -141.719 where: short stacking energy: -70.089 Base-Backbone interact. energy: -0.100 local terms energy: -73.404875 where: bonds (distance) C4'-P energy: -16.427 bonds (distance) P-C4' energy: -13.922 flat angles C4'-P-C4' energy: -15.363 flat angles P-C4'-P energy: -13.110 tors. eta vs tors. theta energy: -14.583 Dist. restrs. and SS energy: 0.098 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 482 Temperature: 1.000000 Total energy: -235.362439 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -235.362439 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -235.512770 (E_RNA) where: Base-Base interactions energy: -156.788 where: short stacking energy: -70.487 Base-Backbone interact. energy: -0.091 local terms energy: -78.634243 where: bonds (distance) C4'-P energy: -17.028 bonds (distance) P-C4' energy: -17.118 flat angles C4'-P-C4' energy: -15.097 flat angles P-C4'-P energy: -9.440 tors. eta vs tors. theta energy: -19.951 Dist. restrs. and SS energy: 0.150 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 482 Temperature: 1.050000 Total energy: -205.650161 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -205.650161 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -205.708612 (E_RNA) where: Base-Base interactions energy: -138.539 where: short stacking energy: -59.442 Base-Backbone interact. energy: -0.201 local terms energy: -66.967900 where: bonds (distance) C4'-P energy: -10.484 bonds (distance) P-C4' energy: -16.989 flat angles C4'-P-C4' energy: -15.482 flat angles P-C4'-P energy: -7.692 tors. eta vs tors. theta energy: -16.322 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: 10 ===================================== Write number: 482 Temperature: 1.100000 Total energy: -208.353235 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -208.353235 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -208.456636 (E_RNA) where: Base-Base interactions energy: -130.563 where: short stacking energy: -65.191 Base-Backbone interact. energy: 2.609 local terms energy: -80.502304 where: bonds (distance) C4'-P energy: -14.730 bonds (distance) P-C4' energy: -16.523 flat angles C4'-P-C4' energy: -16.729 flat angles P-C4'-P energy: -14.767 tors. eta vs tors. theta energy: -17.753 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: 7 ===================================== Write number: 482 Temperature: 1.150000 Total energy: -167.302234 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -167.302234 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -167.302623 (E_RNA) where: Base-Base interactions energy: -110.440 where: short stacking energy: -42.083 Base-Backbone interact. energy: -0.527 local terms energy: -56.335317 where: bonds (distance) C4'-P energy: -12.930 bonds (distance) P-C4' energy: -13.542 flat angles C4'-P-C4' energy: -13.045 flat angles P-C4'-P energy: -11.458 tors. eta vs tors. theta energy: -5.360 Dist. restrs. and SS energy: 0.000 (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: 482 Temperature: 1.200000 Total energy: -165.818550 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -165.818550 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -165.896879 (E_RNA) where: Base-Base interactions energy: -99.909 where: short stacking energy: -38.333 Base-Backbone interact. energy: -0.079 local terms energy: -65.908947 where: bonds (distance) C4'-P energy: -17.628 bonds (distance) P-C4' energy: -14.929 flat angles C4'-P-C4' energy: -13.446 flat angles P-C4'-P energy: -12.718 tors. eta vs tors. theta energy: -7.189 Dist. restrs. and SS energy: 0.078 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 482 Temperature: 1.250000 Total energy: -174.367236 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -174.367236 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -175.263262 (E_RNA) where: Base-Base interactions energy: -113.147 where: short stacking energy: -48.991 Base-Backbone interact. energy: -0.165 local terms energy: -61.950400 where: bonds (distance) C4'-P energy: -16.445 bonds (distance) P-C4' energy: -10.559 flat angles C4'-P-C4' energy: -17.175 flat angles P-C4'-P energy: -1.614 tors. eta vs tors. theta energy: -16.158 Dist. restrs. and SS energy: 0.896 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 482 Temperature: 1.300000 Total energy: -161.553895 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -161.553895 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -161.944920 (E_RNA) where: Base-Base interactions energy: -99.714 where: short stacking energy: -47.629 Base-Backbone interact. energy: -0.442 local terms energy: -61.789185 where: bonds (distance) C4'-P energy: -11.563 bonds (distance) P-C4' energy: -7.636 flat angles C4'-P-C4' energy: -17.448 flat angles P-C4'-P energy: -14.228 tors. eta vs tors. theta energy: -10.914 Dist. restrs. and SS energy: 0.391 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 482 Temperature: 1.350000 Total energy: -168.248863 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -168.248863 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -168.289543 (E_RNA) where: Base-Base interactions energy: -110.613 where: short stacking energy: -51.043 Base-Backbone interact. energy: -0.513 local terms energy: -57.163568 where: bonds (distance) C4'-P energy: -9.419 bonds (distance) P-C4' energy: -15.980 flat angles C4'-P-C4' energy: -14.778 flat angles P-C4'-P energy: -5.569 tors. eta vs tors. theta energy: -11.418 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: 5 ===================================== Write number: 483 Temperature: 0.900000 Total energy: -242.376092 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -242.376092 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -242.595586 (E_RNA) where: Base-Base interactions energy: -159.392 where: short stacking energy: -76.354 Base-Backbone interact. energy: -0.741 local terms energy: -82.462483 where: bonds (distance) C4'-P energy: -14.305 bonds (distance) P-C4' energy: -17.095 flat angles C4'-P-C4' energy: -18.230 flat angles P-C4'-P energy: -14.073 tors. eta vs tors. theta energy: -18.759 Dist. restrs. and SS energy: 0.219 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 483 Temperature: 0.950000 Total energy: -224.976859 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -224.976859 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -224.995129 (E_RNA) where: Base-Base interactions energy: -143.136 where: short stacking energy: -58.921 Base-Backbone interact. energy: -0.841 local terms energy: -81.017989 where: bonds (distance) C4'-P energy: -14.855 bonds (distance) P-C4' energy: -17.470 flat angles C4'-P-C4' energy: -17.141 flat angles P-C4'-P energy: -10.984 tors. eta vs tors. theta energy: -20.569 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: 3, replica: 9 ===================================== Write number: 483 Temperature: 1.000000 Total energy: -202.676035 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -202.676035 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -202.712738 (E_RNA) where: Base-Base interactions energy: -127.551 where: short stacking energy: -53.333 Base-Backbone interact. energy: -0.064 local terms energy: -75.096933 where: bonds (distance) C4'-P energy: -13.344 bonds (distance) P-C4' energy: -17.551 flat angles C4'-P-C4' energy: -16.955 flat angles P-C4'-P energy: -14.157 tors. eta vs tors. theta energy: -13.089 Dist. restrs. and SS energy: 0.037 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 483 Temperature: 1.050000 Total energy: -198.721214 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -198.721214 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -198.743329 (E_RNA) where: Base-Base interactions energy: -129.471 where: short stacking energy: -69.008 Base-Backbone interact. energy: 0.033 local terms energy: -69.306103 where: bonds (distance) C4'-P energy: -12.657 bonds (distance) P-C4' energy: -14.874 flat angles C4'-P-C4' energy: -17.247 flat angles P-C4'-P energy: -9.598 tors. eta vs tors. theta energy: -14.929 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: 5, replica: 2 ===================================== Write number: 483 Temperature: 1.100000 Total energy: -204.686924 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -204.686924 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -204.691329 (E_RNA) where: Base-Base interactions energy: -131.994 where: short stacking energy: -65.139 Base-Backbone interact. energy: -0.907 local terms energy: -71.790274 where: bonds (distance) C4'-P energy: -14.461 bonds (distance) P-C4' energy: -13.617 flat angles C4'-P-C4' energy: -17.494 flat angles P-C4'-P energy: -10.208 tors. eta vs tors. theta energy: -16.010 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: 6, replica: 7 ===================================== Write number: 483 Temperature: 1.150000 Total energy: -168.089271 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -168.089271 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -168.141646 (E_RNA) where: Base-Base interactions energy: -105.438 where: short stacking energy: -48.685 Base-Backbone interact. energy: -0.181 local terms energy: -62.521740 where: bonds (distance) C4'-P energy: -14.867 bonds (distance) P-C4' energy: -11.761 flat angles C4'-P-C4' energy: -13.894 flat angles P-C4'-P energy: -11.584 tors. eta vs tors. theta energy: -10.415 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: 7, replica: 4 ===================================== Write number: 483 Temperature: 1.200000 Total energy: -182.838543 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -182.838543 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -183.243604 (E_RNA) where: Base-Base interactions energy: -117.837 where: short stacking energy: -55.681 Base-Backbone interact. energy: -0.017 local terms energy: -65.390410 where: bonds (distance) C4'-P energy: -13.804 bonds (distance) P-C4' energy: -18.626 flat angles C4'-P-C4' energy: -13.252 flat angles P-C4'-P energy: -7.640 tors. eta vs tors. theta energy: -12.068 Dist. restrs. and SS energy: 0.405 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 483 Temperature: 1.250000 Total energy: -163.776572 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -163.776572 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -164.106469 (E_RNA) where: Base-Base interactions energy: -108.659 where: short stacking energy: -47.145 Base-Backbone interact. energy: -0.224 local terms energy: -55.223433 where: bonds (distance) C4'-P energy: -9.688 bonds (distance) P-C4' energy: -10.695 flat angles C4'-P-C4' energy: -14.420 flat angles P-C4'-P energy: -6.676 tors. eta vs tors. theta energy: -13.745 Dist. restrs. and SS energy: 0.330 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 483 Temperature: 1.300000 Total energy: -173.711900 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -173.711900 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -173.789689 (E_RNA) where: Base-Base interactions energy: -112.252 where: short stacking energy: -59.542 Base-Backbone interact. energy: -0.225 local terms energy: -61.313009 where: bonds (distance) C4'-P energy: -16.391 bonds (distance) P-C4' energy: -12.491 flat angles C4'-P-C4' energy: -11.382 flat angles P-C4'-P energy: -4.457 tors. eta vs tors. theta energy: -16.592 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: 10, replica: 1 ===================================== Write number: 483 Temperature: 1.350000 Total energy: -156.879333 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -156.879333 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -157.225866 (E_RNA) where: Base-Base interactions energy: -98.174 where: short stacking energy: -46.389 Base-Backbone interact. energy: -0.132 local terms energy: -58.919844 where: bonds (distance) C4'-P energy: -14.730 bonds (distance) P-C4' energy: -12.122 flat angles C4'-P-C4' energy: -11.786 flat angles P-C4'-P energy: -8.145 tors. eta vs tors. theta energy: -12.138 Dist. restrs. and SS energy: 0.347 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 484 Temperature: 0.900000 Total energy: -244.515949 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -244.515949 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -244.660925 (E_RNA) where: Base-Base interactions energy: -161.293 where: short stacking energy: -70.691 Base-Backbone interact. energy: -2.082 local terms energy: -81.285464 where: bonds (distance) C4'-P energy: -14.035 bonds (distance) P-C4' energy: -14.871 flat angles C4'-P-C4' energy: -18.980 flat angles P-C4'-P energy: -11.304 tors. eta vs tors. theta energy: -22.096 Dist. restrs. and SS energy: 0.145 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 484 Temperature: 0.950000 Total energy: -211.647287 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -211.647287 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -211.695872 (E_RNA) where: Base-Base interactions energy: -130.224 where: short stacking energy: -65.630 Base-Backbone interact. energy: -0.173 local terms energy: -81.298574 where: bonds (distance) C4'-P energy: -17.205 bonds (distance) P-C4' energy: -16.070 flat angles C4'-P-C4' energy: -15.576 flat angles P-C4'-P energy: -12.263 tors. eta vs tors. theta energy: -20.184 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: 3, replica: 10 ===================================== Write number: 484 Temperature: 1.000000 Total energy: -211.584047 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -211.584047 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -211.886026 (E_RNA) where: Base-Base interactions energy: -139.124 where: short stacking energy: -66.967 Base-Backbone interact. energy: -0.413 local terms energy: -72.348763 where: bonds (distance) C4'-P energy: -12.363 bonds (distance) P-C4' energy: -18.644 flat angles C4'-P-C4' energy: -15.726 flat angles P-C4'-P energy: -8.948 tors. eta vs tors. theta energy: -16.668 Dist. restrs. and SS energy: 0.302 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 484 Temperature: 1.050000 Total energy: -210.838988 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -210.838988 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -210.869154 (E_RNA) where: Base-Base interactions energy: -135.230 where: short stacking energy: -56.463 Base-Backbone interact. energy: -0.211 local terms energy: -75.428017 where: bonds (distance) C4'-P energy: -18.556 bonds (distance) P-C4' energy: -14.651 flat angles C4'-P-C4' energy: -16.678 flat angles P-C4'-P energy: -11.118 tors. eta vs tors. theta energy: -14.425 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: 7 ===================================== Write number: 484 Temperature: 1.100000 Total energy: -199.601166 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -199.601166 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -199.699445 (E_RNA) where: Base-Base interactions energy: -127.809 where: short stacking energy: -66.740 Base-Backbone interact. energy: -1.327 local terms energy: -70.563990 where: bonds (distance) C4'-P energy: -13.969 bonds (distance) P-C4' energy: -17.470 flat angles C4'-P-C4' energy: -17.154 flat angles P-C4'-P energy: -6.649 tors. eta vs tors. theta energy: -15.321 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: 2 ===================================== Write number: 484 Temperature: 1.150000 Total energy: -176.598985 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -176.598985 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -176.676401 (E_RNA) where: Base-Base interactions energy: -113.050 where: short stacking energy: -54.531 Base-Backbone interact. energy: -0.162 local terms energy: -63.463886 where: bonds (distance) C4'-P energy: -9.775 bonds (distance) P-C4' energy: -15.809 flat angles C4'-P-C4' energy: -15.174 flat angles P-C4'-P energy: -10.545 tors. eta vs tors. theta energy: -12.161 Dist. restrs. and SS energy: 0.077 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 484 Temperature: 1.200000 Total energy: -191.742956 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -191.742956 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -191.803076 (E_RNA) where: Base-Base interactions energy: -128.322 where: short stacking energy: -66.108 Base-Backbone interact. energy: -0.022 local terms energy: -63.458615 where: bonds (distance) C4'-P energy: -11.280 bonds (distance) P-C4' energy: -15.088 flat angles C4'-P-C4' energy: -13.165 flat angles P-C4'-P energy: -13.438 tors. eta vs tors. theta energy: -10.487 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: 8, replica: 3 ===================================== Write number: 484 Temperature: 1.250000 Total energy: -168.690523 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -168.690523 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -168.690523 (E_RNA) where: Base-Base interactions energy: -104.711 where: short stacking energy: -47.094 Base-Backbone interact. energy: -0.037 local terms energy: -63.943348 where: bonds (distance) C4'-P energy: -11.663 bonds (distance) P-C4' energy: -12.629 flat angles C4'-P-C4' energy: -13.635 flat angles P-C4'-P energy: -9.690 tors. eta vs tors. theta energy: -16.326 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 484 Temperature: 1.300000 Total energy: -164.062965 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -164.062965 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -164.156415 (E_RNA) where: Base-Base interactions energy: -109.367 where: short stacking energy: -45.271 Base-Backbone interact. energy: -0.158 local terms energy: -54.631297 where: bonds (distance) C4'-P energy: -9.049 bonds (distance) P-C4' energy: -12.856 flat angles C4'-P-C4' energy: -11.466 flat angles P-C4'-P energy: -13.445 tors. eta vs tors. theta energy: -7.816 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: 1 ===================================== Write number: 484 Temperature: 1.350000 Total energy: -147.012255 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -147.012255 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -147.030374 (E_RNA) where: Base-Base interactions energy: -85.252 where: short stacking energy: -37.613 Base-Backbone interact. energy: -0.255 local terms energy: -61.523906 where: bonds (distance) C4'-P energy: -17.008 bonds (distance) P-C4' energy: -16.012 flat angles C4'-P-C4' energy: -14.061 flat angles P-C4'-P energy: -7.551 tors. eta vs tors. theta energy: -6.891 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: 1, replica: 5 ===================================== Write number: 485 Temperature: 0.900000 Total energy: -243.906084 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -243.906084 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -243.945599 (E_RNA) where: Base-Base interactions energy: -163.314 where: short stacking energy: -80.224 Base-Backbone interact. energy: -1.059 local terms energy: -79.572099 where: bonds (distance) C4'-P energy: -10.211 bonds (distance) P-C4' energy: -16.202 flat angles C4'-P-C4' energy: -16.393 flat angles P-C4'-P energy: -11.680 tors. eta vs tors. theta energy: -25.085 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: 10 ===================================== Write number: 485 Temperature: 0.950000 Total energy: -241.787296 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -241.787296 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -241.834512 (E_RNA) where: Base-Base interactions energy: -158.381 where: short stacking energy: -75.803 Base-Backbone interact. energy: -0.256 local terms energy: -83.197896 where: bonds (distance) C4'-P energy: -16.387 bonds (distance) P-C4' energy: -19.539 flat angles C4'-P-C4' energy: -16.935 flat angles P-C4'-P energy: -6.809 tors. eta vs tors. theta energy: -23.529 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: 6 ===================================== Write number: 485 Temperature: 1.000000 Total energy: -220.088083 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -220.088083 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -220.624058 (E_RNA) where: Base-Base interactions energy: -137.703 where: short stacking energy: -72.804 Base-Backbone interact. energy: -0.751 local terms energy: -82.170825 where: bonds (distance) C4'-P energy: -15.012 bonds (distance) P-C4' energy: -14.838 flat angles C4'-P-C4' energy: -16.410 flat angles P-C4'-P energy: -13.602 tors. eta vs tors. theta energy: -22.309 Dist. restrs. and SS energy: 0.536 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 485 Temperature: 1.050000 Total energy: -202.501853 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -202.501853 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -202.675669 (E_RNA) where: Base-Base interactions energy: -134.381 where: short stacking energy: -59.909 Base-Backbone interact. energy: 0.308 local terms energy: -68.602610 where: bonds (distance) C4'-P energy: -9.605 bonds (distance) P-C4' energy: -16.948 flat angles C4'-P-C4' energy: -18.197 flat angles P-C4'-P energy: -10.693 tors. eta vs tors. theta energy: -13.159 Dist. restrs. and SS energy: 0.174 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 485 Temperature: 1.100000 Total energy: -193.947361 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -193.947361 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -194.356918 (E_RNA) where: Base-Base interactions energy: -123.907 where: short stacking energy: -53.778 Base-Backbone interact. energy: -0.052 local terms energy: -70.398856 where: bonds (distance) C4'-P energy: -15.786 bonds (distance) P-C4' energy: -19.013 flat angles C4'-P-C4' energy: -13.351 flat angles P-C4'-P energy: -8.302 tors. eta vs tors. theta energy: -13.946 Dist. restrs. and SS energy: 0.410 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 485 Temperature: 1.150000 Total energy: -214.879454 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -214.879454 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -215.504784 (E_RNA) where: Base-Base interactions energy: -154.313 where: short stacking energy: -57.881 Base-Backbone interact. energy: -0.072 local terms energy: -61.119694 where: bonds (distance) C4'-P energy: -12.421 bonds (distance) P-C4' energy: -13.957 flat angles C4'-P-C4' energy: -13.342 flat angles P-C4'-P energy: -8.123 tors. eta vs tors. theta energy: -13.277 Dist. restrs. and SS energy: 0.625 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 485 Temperature: 1.200000 Total energy: -202.809246 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -202.809246 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -202.848222 (E_RNA) where: Base-Base interactions energy: -132.853 where: short stacking energy: -67.052 Base-Backbone interact. energy: -0.119 local terms energy: -69.875816 where: bonds (distance) C4'-P energy: -13.795 bonds (distance) P-C4' energy: -15.736 flat angles C4'-P-C4' energy: -11.912 flat angles P-C4'-P energy: -9.279 tors. eta vs tors. theta energy: -19.154 Dist. restrs. and SS energy: 0.039 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 485 Temperature: 1.250000 Total energy: -166.330897 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -166.330897 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -166.514316 (E_RNA) where: Base-Base interactions energy: -103.499 where: short stacking energy: -41.899 Base-Backbone interact. energy: -0.341 local terms energy: -62.674382 where: bonds (distance) C4'-P energy: -12.823 bonds (distance) P-C4' energy: -12.986 flat angles C4'-P-C4' energy: -16.301 flat angles P-C4'-P energy: -9.065 tors. eta vs tors. theta energy: -11.500 Dist. restrs. and SS energy: 0.183 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 485 Temperature: 1.300000 Total energy: -184.053816 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -184.053816 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -184.053816 (E_RNA) where: Base-Base interactions energy: -115.274 where: short stacking energy: -57.191 Base-Backbone interact. energy: -0.662 local terms energy: -68.117476 where: bonds (distance) C4'-P energy: -16.358 bonds (distance) P-C4' energy: -11.685 flat angles C4'-P-C4' energy: -13.110 flat angles P-C4'-P energy: -10.898 tors. eta vs tors. theta energy: -16.066 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 485 Temperature: 1.350000 Total energy: -152.961830 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -152.961830 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -153.022939 (E_RNA) where: Base-Base interactions energy: -93.268 where: short stacking energy: -42.083 Base-Backbone interact. energy: -0.092 local terms energy: -59.662903 where: bonds (distance) C4'-P energy: -14.449 bonds (distance) P-C4' energy: -15.473 flat angles C4'-P-C4' energy: -16.202 flat angles P-C4'-P energy: -10.063 tors. eta vs tors. theta energy: -3.477 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: 1, replica: 5 ===================================== Write number: 486 Temperature: 0.900000 Total energy: -247.987283 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -247.987283 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -248.133077 (E_RNA) where: Base-Base interactions energy: -168.228 where: short stacking energy: -70.719 Base-Backbone interact. energy: -0.003 local terms energy: -79.902067 where: bonds (distance) C4'-P energy: -15.256 bonds (distance) P-C4' energy: -18.640 flat angles C4'-P-C4' energy: -15.431 flat angles P-C4'-P energy: -9.515 tors. eta vs tors. theta energy: -21.059 Dist. restrs. and SS energy: 0.146 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 486 Temperature: 0.950000 Total energy: -239.382957 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -239.382957 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -239.575924 (E_RNA) where: Base-Base interactions energy: -158.320 where: short stacking energy: -65.742 Base-Backbone interact. energy: -0.631 local terms energy: -80.625667 where: bonds (distance) C4'-P energy: -18.021 bonds (distance) P-C4' energy: -13.538 flat angles C4'-P-C4' energy: -14.796 flat angles P-C4'-P energy: -12.896 tors. eta vs tors. theta energy: -21.374 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: 6 ===================================== Write number: 486 Temperature: 1.000000 Total energy: -218.676912 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -218.676912 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -218.900681 (E_RNA) where: Base-Base interactions energy: -150.347 where: short stacking energy: -67.612 Base-Backbone interact. energy: -0.639 local terms energy: -67.914411 where: bonds (distance) C4'-P energy: -11.639 bonds (distance) P-C4' energy: -10.867 flat angles C4'-P-C4' energy: -18.207 flat angles P-C4'-P energy: -9.253 tors. eta vs tors. theta energy: -17.948 Dist. restrs. and SS energy: 0.224 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 486 Temperature: 1.050000 Total energy: -216.649820 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -216.649820 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -216.649820 (E_RNA) where: Base-Base interactions energy: -142.912 where: short stacking energy: -69.699 Base-Backbone interact. energy: -0.001 local terms energy: -73.737315 where: bonds (distance) C4'-P energy: -16.974 bonds (distance) P-C4' energy: -14.154 flat angles C4'-P-C4' energy: -14.575 flat angles P-C4'-P energy: -9.514 tors. eta vs tors. theta energy: -18.520 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: 5, replica: 4 ===================================== Write number: 486 Temperature: 1.100000 Total energy: -215.810681 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -215.810681 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -215.810681 (E_RNA) where: Base-Base interactions energy: -138.560 where: short stacking energy: -63.826 Base-Backbone interact. energy: -0.533 local terms energy: -76.717156 where: bonds (distance) C4'-P energy: -15.811 bonds (distance) P-C4' energy: -16.171 flat angles C4'-P-C4' energy: -16.626 flat angles P-C4'-P energy: -12.776 tors. eta vs tors. theta energy: -15.333 Dist. restrs. and SS energy: -0.000 (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: 486 Temperature: 1.150000 Total energy: -187.134910 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -187.134910 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -187.176151 (E_RNA) where: Base-Base interactions energy: -111.015 where: short stacking energy: -54.867 Base-Backbone interact. energy: -0.007 local terms energy: -76.154360 where: bonds (distance) C4'-P energy: -14.532 bonds (distance) P-C4' energy: -17.047 flat angles C4'-P-C4' energy: -14.721 flat angles P-C4'-P energy: -11.330 tors. eta vs tors. theta energy: -18.524 Dist. restrs. and SS energy: 0.041 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 486 Temperature: 1.200000 Total energy: -154.065555 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -154.065555 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -154.138050 (E_RNA) where: Base-Base interactions energy: -95.589 where: short stacking energy: -45.394 Base-Backbone interact. energy: -0.217 local terms energy: -58.332130 where: bonds (distance) C4'-P energy: -7.521 bonds (distance) P-C4' energy: -17.157 flat angles C4'-P-C4' energy: -14.005 flat angles P-C4'-P energy: -9.364 tors. eta vs tors. theta energy: -10.285 Dist. restrs. and SS energy: 0.072 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 486 Temperature: 1.250000 Total energy: -188.151357 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -188.151357 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -188.256084 (E_RNA) where: Base-Base interactions energy: -113.805 where: short stacking energy: -51.632 Base-Backbone interact. energy: -0.407 local terms energy: -74.044210 where: bonds (distance) C4'-P energy: -12.765 bonds (distance) P-C4' energy: -17.650 flat angles C4'-P-C4' energy: -15.732 flat angles P-C4'-P energy: -13.657 tors. eta vs tors. theta energy: -14.241 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: 9, replica: 1 ===================================== Write number: 486 Temperature: 1.300000 Total energy: -165.755649 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -165.755649 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -165.777990 (E_RNA) where: Base-Base interactions energy: -104.294 where: short stacking energy: -51.375 Base-Backbone interact. energy: -0.025 local terms energy: -61.458317 where: bonds (distance) C4'-P energy: -15.898 bonds (distance) P-C4' energy: -14.784 flat angles C4'-P-C4' energy: -13.637 flat angles P-C4'-P energy: -5.370 tors. eta vs tors. theta energy: -11.769 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: 10, replica: 8 ===================================== Write number: 486 Temperature: 1.350000 Total energy: -160.959754 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -160.959754 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -161.025476 (E_RNA) where: Base-Base interactions energy: -98.128 where: short stacking energy: -48.274 Base-Backbone interact. energy: -0.095 local terms energy: -62.802570 where: bonds (distance) C4'-P energy: -12.696 bonds (distance) P-C4' energy: -11.102 flat angles C4'-P-C4' energy: -17.233 flat angles P-C4'-P energy: -10.990 tors. eta vs tors. theta energy: -10.781 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: 1, replica: 5 ===================================== Write number: 487 Temperature: 0.900000 Total energy: -234.734889 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -234.734889 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -235.131885 (E_RNA) where: Base-Base interactions energy: -153.212 where: short stacking energy: -62.928 Base-Backbone interact. energy: -0.024 local terms energy: -81.896441 where: bonds (distance) C4'-P energy: -16.726 bonds (distance) P-C4' energy: -14.493 flat angles C4'-P-C4' energy: -18.761 flat angles P-C4'-P energy: -11.256 tors. eta vs tors. theta energy: -20.660 Dist. restrs. and SS energy: 0.397 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 487 Temperature: 0.950000 Total energy: -236.682536 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -236.682536 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -236.871299 (E_RNA) where: Base-Base interactions energy: -157.840 where: short stacking energy: -73.887 Base-Backbone interact. energy: -0.006 local terms energy: -79.025319 where: bonds (distance) C4'-P energy: -14.577 bonds (distance) P-C4' energy: -13.592 flat angles C4'-P-C4' energy: -17.001 flat angles P-C4'-P energy: -12.799 tors. eta vs tors. theta energy: -21.057 Dist. restrs. and SS energy: 0.189 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 487 Temperature: 1.000000 Total energy: -231.349829 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -231.349829 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -231.373401 (E_RNA) where: Base-Base interactions energy: -148.502 where: short stacking energy: -74.550 Base-Backbone interact. energy: -1.308 local terms energy: -81.562672 where: bonds (distance) C4'-P energy: -13.915 bonds (distance) P-C4' energy: -17.548 flat angles C4'-P-C4' energy: -14.272 flat angles P-C4'-P energy: -12.495 tors. eta vs tors. theta energy: -23.332 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: 4 ===================================== Write number: 487 Temperature: 1.050000 Total energy: -233.308320 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -233.308320 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -233.513617 (E_RNA) where: Base-Base interactions energy: -159.339 where: short stacking energy: -71.879 Base-Backbone interact. energy: -0.179 local terms energy: -73.995736 where: bonds (distance) C4'-P energy: -14.887 bonds (distance) P-C4' energy: -15.581 flat angles C4'-P-C4' energy: -16.505 flat angles P-C4'-P energy: -8.670 tors. eta vs tors. theta energy: -18.352 Dist. restrs. and SS energy: 0.205 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 487 Temperature: 1.100000 Total energy: -204.096002 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -204.096002 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -204.108927 (E_RNA) where: Base-Base interactions energy: -141.343 where: short stacking energy: -58.351 Base-Backbone interact. energy: -0.106 local terms energy: -62.659861 where: bonds (distance) C4'-P energy: -13.059 bonds (distance) P-C4' energy: -9.818 flat angles C4'-P-C4' energy: -14.605 flat angles P-C4'-P energy: -9.471 tors. eta vs tors. theta energy: -15.707 Dist. restrs. and SS energy: 0.013 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 487 Temperature: 1.150000 Total energy: -167.668422 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -167.668422 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -167.718574 (E_RNA) where: Base-Base interactions energy: -98.286 where: short stacking energy: -47.613 Base-Backbone interact. energy: -0.525 local terms energy: -68.907649 where: bonds (distance) C4'-P energy: -16.404 bonds (distance) P-C4' energy: -11.604 flat angles C4'-P-C4' energy: -17.572 flat angles P-C4'-P energy: -9.910 tors. eta vs tors. theta energy: -13.418 Dist. restrs. and SS energy: 0.050 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 487 Temperature: 1.200000 Total energy: -166.207299 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -166.207299 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -166.277547 (E_RNA) where: Base-Base interactions energy: -102.852 where: short stacking energy: -32.280 Base-Backbone interact. energy: -0.398 local terms energy: -63.028501 where: bonds (distance) C4'-P energy: -15.476 bonds (distance) P-C4' energy: -13.843 flat angles C4'-P-C4' energy: -15.720 flat angles P-C4'-P energy: -10.639 tors. eta vs tors. theta energy: -7.350 Dist. restrs. and SS energy: 0.070 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 487 Temperature: 1.250000 Total energy: -182.496333 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -182.496333 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -182.578370 (E_RNA) where: Base-Base interactions energy: -122.022 where: short stacking energy: -59.787 Base-Backbone interact. energy: -1.079 local terms energy: -59.477302 where: bonds (distance) C4'-P energy: -9.017 bonds (distance) P-C4' energy: -13.764 flat angles C4'-P-C4' energy: -12.776 flat angles P-C4'-P energy: -10.799 tors. eta vs tors. theta energy: -13.121 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: 487 Temperature: 1.300000 Total energy: -159.611294 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -159.611294 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -159.690679 (E_RNA) where: Base-Base interactions energy: -102.535 where: short stacking energy: -42.244 Base-Backbone interact. energy: 0.172 local terms energy: -57.327750 where: bonds (distance) C4'-P energy: -12.134 bonds (distance) P-C4' energy: -16.694 flat angles C4'-P-C4' energy: -9.168 flat angles P-C4'-P energy: -10.822 tors. eta vs tors. theta energy: -8.509 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: 10, replica: 8 ===================================== Write number: 487 Temperature: 1.350000 Total energy: -162.726667 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -162.726667 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -162.763810 (E_RNA) where: Base-Base interactions energy: -97.203 where: short stacking energy: -47.233 Base-Backbone interact. energy: -0.454 local terms energy: -65.106176 where: bonds (distance) C4'-P energy: -13.298 bonds (distance) P-C4' energy: -15.551 flat angles C4'-P-C4' energy: -16.209 flat angles P-C4'-P energy: -8.902 tors. eta vs tors. theta energy: -11.146 Dist. restrs. and SS energy: 0.037 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 488 Temperature: 0.900000 Total energy: -247.221143 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -247.221143 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -247.384799 (E_RNA) where: Base-Base interactions energy: -168.470 where: short stacking energy: -66.124 Base-Backbone interact. energy: -0.527 local terms energy: -78.387751 where: bonds (distance) C4'-P energy: -14.640 bonds (distance) P-C4' energy: -16.871 flat angles C4'-P-C4' energy: -16.321 flat angles P-C4'-P energy: -12.624 tors. eta vs tors. theta energy: -17.932 Dist. restrs. and SS energy: 0.164 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 488 Temperature: 0.950000 Total energy: -242.736734 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -242.736734 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -243.075211 (E_RNA) where: Base-Base interactions energy: -156.130 where: short stacking energy: -78.087 Base-Backbone interact. energy: -0.674 local terms energy: -86.270817 where: bonds (distance) C4'-P energy: -17.135 bonds (distance) P-C4' energy: -17.438 flat angles C4'-P-C4' energy: -16.754 flat angles P-C4'-P energy: -12.322 tors. eta vs tors. theta energy: -22.621 Dist. restrs. and SS energy: 0.338 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 488 Temperature: 1.000000 Total energy: -230.487343 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -230.487343 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -230.935676 (E_RNA) where: Base-Base interactions energy: -152.195 where: short stacking energy: -60.170 Base-Backbone interact. energy: -0.108 local terms energy: -78.632198 where: bonds (distance) C4'-P energy: -18.974 bonds (distance) P-C4' energy: -14.684 flat angles C4'-P-C4' energy: -18.511 flat angles P-C4'-P energy: -9.736 tors. eta vs tors. theta energy: -16.727 Dist. restrs. and SS energy: 0.448 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 488 Temperature: 1.050000 Total energy: -224.911262 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -224.911262 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -225.265646 (E_RNA) where: Base-Base interactions energy: -148.790 where: short stacking energy: -64.489 Base-Backbone interact. energy: -0.965 local terms energy: -75.510927 where: bonds (distance) C4'-P energy: -16.998 bonds (distance) P-C4' energy: -13.451 flat angles C4'-P-C4' energy: -14.494 flat angles P-C4'-P energy: -9.842 tors. eta vs tors. theta energy: -20.727 Dist. restrs. and SS energy: 0.354 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 488 Temperature: 1.100000 Total energy: -206.594476 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -206.594476 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -206.792526 (E_RNA) where: Base-Base interactions energy: -135.394 where: short stacking energy: -68.813 Base-Backbone interact. energy: -0.007 local terms energy: -71.391982 where: bonds (distance) C4'-P energy: -13.194 bonds (distance) P-C4' energy: -13.482 flat angles C4'-P-C4' energy: -17.708 flat angles P-C4'-P energy: -12.086 tors. eta vs tors. theta energy: -14.922 Dist. restrs. and SS energy: 0.198 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 488 Temperature: 1.150000 Total energy: -177.387901 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -177.387901 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -177.433295 (E_RNA) where: Base-Base interactions energy: -120.418 where: short stacking energy: -49.785 Base-Backbone interact. energy: -0.242 local terms energy: -56.773292 where: bonds (distance) C4'-P energy: -12.225 bonds (distance) P-C4' energy: -11.274 flat angles C4'-P-C4' energy: -17.206 flat angles P-C4'-P energy: -8.233 tors. eta vs tors. theta energy: -7.836 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: 2 ===================================== Write number: 488 Temperature: 1.200000 Total energy: -176.144769 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -176.144769 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -176.168009 (E_RNA) where: Base-Base interactions energy: -105.328 where: short stacking energy: -48.718 Base-Backbone interact. energy: -0.388 local terms energy: -70.451838 where: bonds (distance) C4'-P energy: -16.610 bonds (distance) P-C4' energy: -13.993 flat angles C4'-P-C4' energy: -15.115 flat angles P-C4'-P energy: -10.116 tors. eta vs tors. theta energy: -14.617 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: 7 ===================================== Write number: 488 Temperature: 1.250000 Total energy: -160.418006 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -160.418006 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -160.445179 (E_RNA) where: Base-Base interactions energy: -97.953 where: short stacking energy: -44.090 Base-Backbone interact. energy: 0.236 local terms energy: -62.727721 where: bonds (distance) C4'-P energy: -14.224 bonds (distance) P-C4' energy: -14.811 flat angles C4'-P-C4' energy: -15.773 flat angles P-C4'-P energy: -11.043 tors. eta vs tors. theta energy: -6.876 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: 9, replica: 8 ===================================== Write number: 488 Temperature: 1.300000 Total energy: -159.700420 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -159.700420 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -159.829024 (E_RNA) where: Base-Base interactions energy: -100.602 where: short stacking energy: -47.991 Base-Backbone interact. energy: -0.180 local terms energy: -59.046979 where: bonds (distance) C4'-P energy: -9.845 bonds (distance) P-C4' energy: -14.867 flat angles C4'-P-C4' energy: -14.299 flat angles P-C4'-P energy: -9.939 tors. eta vs tors. theta energy: -10.096 Dist. restrs. and SS energy: 0.129 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 488 Temperature: 1.350000 Total energy: -163.952361 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -163.952361 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -163.976627 (E_RNA) where: Base-Base interactions energy: -99.336 where: short stacking energy: -45.465 Base-Backbone interact. energy: -0.153 local terms energy: -64.487300 where: bonds (distance) C4'-P energy: -15.853 bonds (distance) P-C4' energy: -13.631 flat angles C4'-P-C4' energy: -15.875 flat angles P-C4'-P energy: -8.370 tors. eta vs tors. theta energy: -10.758 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: 10 ===================================== Write number: 489 Temperature: 0.900000 Total energy: -251.509667 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -251.509667 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -252.164683 (E_RNA) where: Base-Base interactions energy: -171.624 where: short stacking energy: -70.328 Base-Backbone interact. energy: -0.244 local terms energy: -80.296297 where: bonds (distance) C4'-P energy: -16.982 bonds (distance) P-C4' energy: -17.707 flat angles C4'-P-C4' energy: -14.903 flat angles P-C4'-P energy: -13.651 tors. eta vs tors. theta energy: -17.053 Dist. restrs. and SS energy: 0.655 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 489 Temperature: 0.950000 Total energy: -243.192740 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -243.192740 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -243.602221 (E_RNA) where: Base-Base interactions energy: -160.661 where: short stacking energy: -73.748 Base-Backbone interact. energy: -0.634 local terms energy: -82.307044 where: bonds (distance) C4'-P energy: -11.707 bonds (distance) P-C4' energy: -18.203 flat angles C4'-P-C4' energy: -18.248 flat angles P-C4'-P energy: -11.069 tors. eta vs tors. theta energy: -23.080 Dist. restrs. and SS energy: 0.409 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 489 Temperature: 1.000000 Total energy: -230.888574 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -230.888574 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -231.044702 (E_RNA) where: Base-Base interactions energy: -148.367 where: short stacking energy: -68.974 Base-Backbone interact. energy: -1.358 local terms energy: -81.319032 where: bonds (distance) C4'-P energy: -14.556 bonds (distance) P-C4' energy: -13.243 flat angles C4'-P-C4' energy: -17.888 flat angles P-C4'-P energy: -12.906 tors. eta vs tors. theta energy: -22.726 Dist. restrs. and SS energy: 0.156 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 489 Temperature: 1.050000 Total energy: -212.971948 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -212.971948 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -213.000499 (E_RNA) where: Base-Base interactions energy: -139.987 where: short stacking energy: -57.830 Base-Backbone interact. energy: 0.190 local terms energy: -73.204042 where: bonds (distance) C4'-P energy: -13.778 bonds (distance) P-C4' energy: -15.892 flat angles C4'-P-C4' energy: -15.350 flat angles P-C4'-P energy: -12.643 tors. eta vs tors. theta energy: -15.542 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: 5, replica: 9 ===================================== Write number: 489 Temperature: 1.100000 Total energy: -195.096802 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -195.096802 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -195.229693 (E_RNA) where: Base-Base interactions energy: -126.731 where: short stacking energy: -59.890 Base-Backbone interact. energy: -0.223 local terms energy: -68.275169 where: bonds (distance) C4'-P energy: -16.442 bonds (distance) P-C4' energy: -13.542 flat angles C4'-P-C4' energy: -14.717 flat angles P-C4'-P energy: -8.794 tors. eta vs tors. theta energy: -14.780 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: 6, replica: 2 ===================================== Write number: 489 Temperature: 1.150000 Total energy: -201.810502 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -201.810502 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -201.845871 (E_RNA) where: Base-Base interactions energy: -130.232 where: short stacking energy: -59.916 Base-Backbone interact. energy: -0.026 local terms energy: -71.587582 where: bonds (distance) C4'-P energy: -13.608 bonds (distance) P-C4' energy: -16.610 flat angles C4'-P-C4' energy: -14.615 flat angles P-C4'-P energy: -10.234 tors. eta vs tors. theta energy: -16.522 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: 3 ===================================== Write number: 489 Temperature: 1.200000 Total energy: -179.221310 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -179.221310 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -179.427960 (E_RNA) where: Base-Base interactions energy: -119.904 where: short stacking energy: -56.933 Base-Backbone interact. energy: -0.903 local terms energy: -58.621014 where: bonds (distance) C4'-P energy: -13.522 bonds (distance) P-C4' energy: -11.741 flat angles C4'-P-C4' energy: -13.229 flat angles P-C4'-P energy: -3.586 tors. eta vs tors. theta energy: -16.543 Dist. restrs. and SS energy: 0.207 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 489 Temperature: 1.250000 Total energy: -152.734413 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -152.734413 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -152.782634 (E_RNA) where: Base-Base interactions energy: -102.219 where: short stacking energy: -38.845 Base-Backbone interact. energy: -0.218 local terms energy: -50.345111 where: bonds (distance) C4'-P energy: -8.703 bonds (distance) P-C4' energy: -16.488 flat angles C4'-P-C4' energy: -10.131 flat angles P-C4'-P energy: -7.570 tors. eta vs tors. theta energy: -7.453 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: 9, replica: 7 ===================================== Write number: 489 Temperature: 1.300000 Total energy: -146.245217 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -146.245217 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -146.366799 (E_RNA) where: Base-Base interactions energy: -97.373 where: short stacking energy: -49.482 Base-Backbone interact. energy: -1.507 local terms energy: -47.487402 where: bonds (distance) C4'-P energy: -8.694 bonds (distance) P-C4' energy: -14.982 flat angles C4'-P-C4' energy: -12.581 flat angles P-C4'-P energy: -6.471 tors. eta vs tors. theta energy: -4.760 Dist. restrs. and SS energy: 0.122 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 489 Temperature: 1.350000 Total energy: -155.331772 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -155.331772 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -155.343984 (E_RNA) where: Base-Base interactions energy: -97.817 where: short stacking energy: -36.842 Base-Backbone interact. energy: -0.651 local terms energy: -56.876222 where: bonds (distance) C4'-P energy: -13.227 bonds (distance) P-C4' energy: -9.762 flat angles C4'-P-C4' energy: -15.065 flat angles P-C4'-P energy: -9.120 tors. eta vs tors. theta energy: -9.702 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: 5 ===================================== Write number: 490 Temperature: 0.900000 Total energy: -238.949853 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -238.949853 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -238.988108 (E_RNA) where: Base-Base interactions energy: -163.598 where: short stacking energy: -76.540 Base-Backbone interact. energy: -0.696 local terms energy: -74.694293 where: bonds (distance) C4'-P energy: -14.258 bonds (distance) P-C4' energy: -14.107 flat angles C4'-P-C4' energy: -16.256 flat angles P-C4'-P energy: -10.640 tors. eta vs tors. theta energy: -19.434 Dist. restrs. and SS energy: 0.038 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 490 Temperature: 0.950000 Total energy: -229.673463 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -229.673463 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -229.986617 (E_RNA) where: Base-Base interactions energy: -155.744 where: short stacking energy: -66.435 Base-Backbone interact. energy: -0.322 local terms energy: -73.920417 where: bonds (distance) C4'-P energy: -10.948 bonds (distance) P-C4' energy: -18.190 flat angles C4'-P-C4' energy: -18.087 flat angles P-C4'-P energy: -7.731 tors. eta vs tors. theta energy: -18.965 Dist. restrs. and SS energy: 0.313 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 490 Temperature: 1.000000 Total energy: -236.501696 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -236.501696 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -236.511159 (E_RNA) where: Base-Base interactions energy: -153.247 where: short stacking energy: -63.457 Base-Backbone interact. energy: -0.735 local terms energy: -82.528849 where: bonds (distance) C4'-P energy: -13.049 bonds (distance) P-C4' energy: -17.942 flat angles C4'-P-C4' energy: -17.381 flat angles P-C4'-P energy: -12.927 tors. eta vs tors. theta energy: -21.230 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: 490 Temperature: 1.050000 Total energy: -208.496329 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -208.496329 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -208.544259 (E_RNA) where: Base-Base interactions energy: -136.358 where: short stacking energy: -68.602 Base-Backbone interact. energy: -0.401 local terms energy: -71.785702 where: bonds (distance) C4'-P energy: -15.758 bonds (distance) P-C4' energy: -11.058 flat angles C4'-P-C4' energy: -15.845 flat angles P-C4'-P energy: -12.229 tors. eta vs tors. theta energy: -16.896 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: 2 ===================================== Write number: 490 Temperature: 1.100000 Total energy: -203.185304 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -203.185304 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -203.883684 (E_RNA) where: Base-Base interactions energy: -137.501 where: short stacking energy: -64.894 Base-Backbone interact. energy: -0.180 local terms energy: -66.201828 where: bonds (distance) C4'-P energy: -10.810 bonds (distance) P-C4' energy: -13.180 flat angles C4'-P-C4' energy: -16.507 flat angles P-C4'-P energy: -6.024 tors. eta vs tors. theta energy: -19.681 Dist. restrs. and SS energy: 0.698 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 490 Temperature: 1.150000 Total energy: -182.543815 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -182.543815 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -182.543815 (E_RNA) where: Base-Base interactions energy: -116.780 where: short stacking energy: -55.037 Base-Backbone interact. energy: -0.239 local terms energy: -65.524331 where: bonds (distance) C4'-P energy: -15.174 bonds (distance) P-C4' energy: -15.577 flat angles C4'-P-C4' energy: -17.321 flat angles P-C4'-P energy: -10.720 tors. eta vs tors. theta energy: -6.733 Dist. restrs. and SS energy: 0.000 (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: 490 Temperature: 1.200000 Total energy: -163.198364 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -163.198364 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -163.245963 (E_RNA) where: Base-Base interactions energy: -96.158 where: short stacking energy: -52.327 Base-Backbone interact. energy: -0.153 local terms energy: -66.934818 where: bonds (distance) C4'-P energy: -10.164 bonds (distance) P-C4' energy: -17.671 flat angles C4'-P-C4' energy: -16.964 flat angles P-C4'-P energy: -8.999 tors. eta vs tors. theta energy: -13.137 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: 8, replica: 3 ===================================== Write number: 490 Temperature: 1.250000 Total energy: -166.359147 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -166.359147 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -166.371117 (E_RNA) where: Base-Base interactions energy: -107.954 where: short stacking energy: -49.107 Base-Backbone interact. energy: -0.375 local terms energy: -58.042125 where: bonds (distance) C4'-P energy: -12.772 bonds (distance) P-C4' energy: -14.380 flat angles C4'-P-C4' energy: -11.343 flat angles P-C4'-P energy: -7.911 tors. eta vs tors. theta energy: -11.636 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: 490 Temperature: 1.300000 Total energy: -150.730942 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -150.730942 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -150.792449 (E_RNA) where: Base-Base interactions energy: -99.489 where: short stacking energy: -40.149 Base-Backbone interact. energy: -0.034 local terms energy: -51.269564 where: bonds (distance) C4'-P energy: -11.927 bonds (distance) P-C4' energy: -11.239 flat angles C4'-P-C4' energy: -10.017 flat angles P-C4'-P energy: -11.089 tors. eta vs tors. theta energy: -6.998 Dist. restrs. and SS energy: 0.062 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 490 Temperature: 1.350000 Total energy: -160.557515 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -160.557515 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -160.670922 (E_RNA) where: Base-Base interactions energy: -104.689 where: short stacking energy: -49.826 Base-Backbone interact. energy: -0.210 local terms energy: -55.771373 where: bonds (distance) C4'-P energy: -14.595 bonds (distance) P-C4' energy: -12.453 flat angles C4'-P-C4' energy: -10.261 flat angles P-C4'-P energy: -7.003 tors. eta vs tors. theta energy: -11.459 Dist. restrs. and SS energy: 0.113 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 491 Temperature: 0.900000 Total energy: -236.239574 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -236.239574 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -236.333225 (E_RNA) where: Base-Base interactions energy: -154.109 where: short stacking energy: -58.304 Base-Backbone interact. energy: -1.734 local terms energy: -80.490075 where: bonds (distance) C4'-P energy: -13.949 bonds (distance) P-C4' energy: -19.821 flat angles C4'-P-C4' energy: -17.097 flat angles P-C4'-P energy: -10.761 tors. eta vs tors. theta energy: -18.861 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: 6 ===================================== Write number: 491 Temperature: 0.950000 Total energy: -240.564860 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -240.564860 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -240.653477 (E_RNA) where: Base-Base interactions energy: -159.181 where: short stacking energy: -67.426 Base-Backbone interact. energy: -0.647 local terms energy: -80.826004 where: bonds (distance) C4'-P energy: -16.452 bonds (distance) P-C4' energy: -16.033 flat angles C4'-P-C4' energy: -14.059 flat angles P-C4'-P energy: -10.351 tors. eta vs tors. theta energy: -23.932 Dist. restrs. and SS energy: 0.089 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 491 Temperature: 1.000000 Total energy: -225.847685 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -225.847685 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -225.847685 (E_RNA) where: Base-Base interactions energy: -144.907 where: short stacking energy: -70.665 Base-Backbone interact. energy: -0.035 local terms energy: -80.905347 where: bonds (distance) C4'-P energy: -15.219 bonds (distance) P-C4' energy: -16.181 flat angles C4'-P-C4' energy: -17.437 flat angles P-C4'-P energy: -13.335 tors. eta vs tors. theta energy: -18.733 Dist. restrs. and SS energy: 0.000 (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: 491 Temperature: 1.050000 Total energy: -236.887744 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -236.887744 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -237.268223 (E_RNA) where: Base-Base interactions energy: -157.740 where: short stacking energy: -68.982 Base-Backbone interact. energy: -0.027 local terms energy: -79.501446 where: bonds (distance) C4'-P energy: -16.698 bonds (distance) P-C4' energy: -12.431 flat angles C4'-P-C4' energy: -18.703 flat angles P-C4'-P energy: -10.507 tors. eta vs tors. theta energy: -21.163 Dist. restrs. and SS energy: 0.380 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 491 Temperature: 1.100000 Total energy: -197.225286 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -197.225286 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -197.230192 (E_RNA) where: Base-Base interactions energy: -127.927 where: short stacking energy: -61.737 Base-Backbone interact. energy: -0.065 local terms energy: -69.238302 where: bonds (distance) C4'-P energy: -13.087 bonds (distance) P-C4' energy: -16.568 flat angles C4'-P-C4' energy: -16.128 flat angles P-C4'-P energy: -7.867 tors. eta vs tors. theta energy: -15.589 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: 9 ===================================== Write number: 491 Temperature: 1.150000 Total energy: -161.600101 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -161.600101 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -161.791339 (E_RNA) where: Base-Base interactions energy: -94.061 where: short stacking energy: -46.997 Base-Backbone interact. energy: -0.658 local terms energy: -67.071739 where: bonds (distance) C4'-P energy: -12.173 bonds (distance) P-C4' energy: -17.883 flat angles C4'-P-C4' energy: -14.161 flat angles P-C4'-P energy: -12.850 tors. eta vs tors. theta energy: -10.004 Dist. restrs. and SS energy: 0.191 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 491 Temperature: 1.200000 Total energy: -171.130255 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -171.130255 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -171.306739 (E_RNA) where: Base-Base interactions energy: -107.746 where: short stacking energy: -39.835 Base-Backbone interact. energy: -0.602 local terms energy: -62.958440 where: bonds (distance) C4'-P energy: -14.987 bonds (distance) P-C4' energy: -15.005 flat angles C4'-P-C4' energy: -15.796 flat angles P-C4'-P energy: -4.562 tors. eta vs tors. theta energy: -12.608 Dist. restrs. and SS energy: 0.176 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 491 Temperature: 1.250000 Total energy: -175.839318 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -175.839318 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -175.861868 (E_RNA) where: Base-Base interactions energy: -106.690 where: short stacking energy: -50.572 Base-Backbone interact. energy: -0.891 local terms energy: -68.281026 where: bonds (distance) C4'-P energy: -14.175 bonds (distance) P-C4' energy: -15.097 flat angles C4'-P-C4' energy: -16.723 flat angles P-C4'-P energy: -11.172 tors. eta vs tors. theta energy: -11.115 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: 3 ===================================== Write number: 491 Temperature: 1.300000 Total energy: -192.350865 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -192.350865 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -192.500475 (E_RNA) where: Base-Base interactions energy: -127.309 where: short stacking energy: -57.555 Base-Backbone interact. energy: -0.849 local terms energy: -64.342409 where: bonds (distance) C4'-P energy: -11.041 bonds (distance) P-C4' energy: -14.226 flat angles C4'-P-C4' energy: -13.817 flat angles P-C4'-P energy: -7.722 tors. eta vs tors. theta energy: -17.536 Dist. restrs. and SS energy: 0.150 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 491 Temperature: 1.350000 Total energy: -150.958832 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -150.958832 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -151.258536 (E_RNA) where: Base-Base interactions energy: -106.404 where: short stacking energy: -44.271 Base-Backbone interact. energy: 4.798 local terms energy: -49.652306 where: bonds (distance) C4'-P energy: -11.941 bonds (distance) P-C4' energy: -7.966 flat angles C4'-P-C4' energy: -10.186 flat angles P-C4'-P energy: -4.999 tors. eta vs tors. theta energy: -14.560 Dist. restrs. and SS energy: 0.300 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 492 Temperature: 0.900000 Total energy: -244.301594 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -244.301594 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -244.660425 (E_RNA) where: Base-Base interactions energy: -161.259 where: short stacking energy: -69.370 Base-Backbone interact. energy: -0.099 local terms energy: -83.303312 where: bonds (distance) C4'-P energy: -16.686 bonds (distance) P-C4' energy: -14.559 flat angles C4'-P-C4' energy: -16.934 flat angles P-C4'-P energy: -11.699 tors. eta vs tors. theta energy: -23.424 Dist. restrs. and SS energy: 0.359 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 492 Temperature: 0.950000 Total energy: -237.472328 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -237.472328 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -238.070010 (E_RNA) where: Base-Base interactions energy: -154.394 where: short stacking energy: -71.202 Base-Backbone interact. energy: -0.461 local terms energy: -83.215748 where: bonds (distance) C4'-P energy: -13.388 bonds (distance) P-C4' energy: -17.939 flat angles C4'-P-C4' energy: -16.503 flat angles P-C4'-P energy: -13.339 tors. eta vs tors. theta energy: -22.047 Dist. restrs. and SS energy: 0.598 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 492 Temperature: 1.000000 Total energy: -233.018562 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -233.018562 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -233.288016 (E_RNA) where: Base-Base interactions energy: -152.206 where: short stacking energy: -67.474 Base-Backbone interact. energy: -0.783 local terms energy: -80.299249 where: bonds (distance) C4'-P energy: -12.507 bonds (distance) P-C4' energy: -18.873 flat angles C4'-P-C4' energy: -18.847 flat angles P-C4'-P energy: -7.886 tors. eta vs tors. theta energy: -22.186 Dist. restrs. and SS energy: 0.269 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 492 Temperature: 1.050000 Total energy: -223.297016 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -223.297016 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -223.854487 (E_RNA) where: Base-Base interactions energy: -149.647 where: short stacking energy: -69.648 Base-Backbone interact. energy: -0.872 local terms energy: -73.335379 where: bonds (distance) C4'-P energy: -13.376 bonds (distance) P-C4' energy: -11.378 flat angles C4'-P-C4' energy: -14.176 flat angles P-C4'-P energy: -11.044 tors. eta vs tors. theta energy: -23.361 Dist. restrs. and SS energy: 0.557 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 492 Temperature: 1.100000 Total energy: -182.394010 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -182.394010 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -182.394010 (E_RNA) where: Base-Base interactions energy: -110.711 where: short stacking energy: -48.255 Base-Backbone interact. energy: -0.404 local terms energy: -71.278341 where: bonds (distance) C4'-P energy: -16.324 bonds (distance) P-C4' energy: -15.650 flat angles C4'-P-C4' energy: -15.096 flat angles P-C4'-P energy: -12.975 tors. eta vs tors. theta energy: -11.234 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 492 Temperature: 1.150000 Total energy: -169.522361 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -169.522361 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -169.626695 (E_RNA) where: Base-Base interactions energy: -107.905 where: short stacking energy: -53.557 Base-Backbone interact. energy: -0.004 local terms energy: -61.717909 where: bonds (distance) C4'-P energy: -12.595 bonds (distance) P-C4' energy: -11.569 flat angles C4'-P-C4' energy: -15.267 flat angles P-C4'-P energy: -9.990 tors. eta vs tors. theta energy: -12.297 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: 7, replica: 1 ===================================== Write number: 492 Temperature: 1.200000 Total energy: -195.148811 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -195.148811 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -195.782372 (E_RNA) where: Base-Base interactions energy: -123.529 where: short stacking energy: -60.892 Base-Backbone interact. energy: -0.137 local terms energy: -72.116213 where: bonds (distance) C4'-P energy: -15.608 bonds (distance) P-C4' energy: -15.701 flat angles C4'-P-C4' energy: -12.349 flat angles P-C4'-P energy: -11.071 tors. eta vs tors. theta energy: -17.387 Dist. restrs. and SS energy: 0.634 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 492 Temperature: 1.250000 Total energy: -157.552233 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -157.552233 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -157.765068 (E_RNA) where: Base-Base interactions energy: -98.680 where: short stacking energy: -48.455 Base-Backbone interact. energy: -0.124 local terms energy: -58.961300 where: bonds (distance) C4'-P energy: -14.209 bonds (distance) P-C4' energy: -10.259 flat angles C4'-P-C4' energy: -10.411 flat angles P-C4'-P energy: -13.561 tors. eta vs tors. theta energy: -10.521 Dist. restrs. and SS energy: 0.213 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 492 Temperature: 1.300000 Total energy: -165.440115 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -165.440115 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -165.528873 (E_RNA) where: Base-Base interactions energy: -106.036 where: short stacking energy: -54.135 Base-Backbone interact. energy: -0.284 local terms energy: -59.209279 where: bonds (distance) C4'-P energy: -10.706 bonds (distance) P-C4' energy: -14.309 flat angles C4'-P-C4' energy: -15.730 flat angles P-C4'-P energy: -6.667 tors. eta vs tors. theta energy: -11.797 Dist. restrs. and SS energy: 0.089 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 492 Temperature: 1.350000 Total energy: -162.250070 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -162.250070 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -162.271023 (E_RNA) where: Base-Base interactions energy: -99.884 where: short stacking energy: -40.518 Base-Backbone interact. energy: -0.248 local terms energy: -62.139634 where: bonds (distance) C4'-P energy: -15.608 bonds (distance) P-C4' energy: -11.695 flat angles C4'-P-C4' energy: -15.369 flat angles P-C4'-P energy: -11.440 tors. eta vs tors. theta energy: -8.027 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: 6 ===================================== Write number: 493 Temperature: 0.900000 Total energy: -241.155345 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -241.155345 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -241.208788 (E_RNA) where: Base-Base interactions energy: -158.371 where: short stacking energy: -71.741 Base-Backbone interact. energy: -0.015 local terms energy: -82.822277 where: bonds (distance) C4'-P energy: -16.309 bonds (distance) P-C4' energy: -17.442 flat angles C4'-P-C4' energy: -14.116 flat angles P-C4'-P energy: -9.037 tors. eta vs tors. theta energy: -25.919 Dist. restrs. and SS energy: 0.053 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 493 Temperature: 0.950000 Total energy: -234.600851 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -234.600851 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -234.932918 (E_RNA) where: Base-Base interactions energy: -162.684 where: short stacking energy: -62.965 Base-Backbone interact. energy: -0.155 local terms energy: -72.093315 where: bonds (distance) C4'-P energy: -15.620 bonds (distance) P-C4' energy: -13.851 flat angles C4'-P-C4' energy: -15.660 flat angles P-C4'-P energy: -6.165 tors. eta vs tors. theta energy: -20.798 Dist. restrs. and SS energy: 0.332 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 493 Temperature: 1.000000 Total energy: -222.472135 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -222.472135 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -222.480538 (E_RNA) where: Base-Base interactions energy: -140.119 where: short stacking energy: -55.519 Base-Backbone interact. energy: -0.154 local terms energy: -82.208379 where: bonds (distance) C4'-P energy: -15.321 bonds (distance) P-C4' energy: -17.960 flat angles C4'-P-C4' energy: -18.483 flat angles P-C4'-P energy: -13.515 tors. eta vs tors. theta energy: -16.928 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: 10 ===================================== Write number: 493 Temperature: 1.050000 Total energy: -214.498335 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -214.498335 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -214.503554 (E_RNA) where: Base-Base interactions energy: -148.659 where: short stacking energy: -58.917 Base-Backbone interact. energy: -0.595 local terms energy: -65.249069 where: bonds (distance) C4'-P energy: -16.842 bonds (distance) P-C4' energy: -10.272 flat angles C4'-P-C4' energy: -10.793 flat angles P-C4'-P energy: -9.578 tors. eta vs tors. theta energy: -17.764 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: 493 Temperature: 1.100000 Total energy: -183.101539 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -183.101539 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -183.269359 (E_RNA) where: Base-Base interactions energy: -106.091 where: short stacking energy: -57.533 Base-Backbone interact. energy: -0.003 local terms energy: -77.175232 where: bonds (distance) C4'-P energy: -17.243 bonds (distance) P-C4' energy: -17.481 flat angles C4'-P-C4' energy: -14.363 flat angles P-C4'-P energy: -10.045 tors. eta vs tors. theta energy: -18.043 Dist. restrs. and SS energy: 0.168 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 493 Temperature: 1.150000 Total energy: -206.861292 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -206.861292 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -206.861292 (E_RNA) where: Base-Base interactions energy: -134.319 where: short stacking energy: -64.648 Base-Backbone interact. energy: -0.113 local terms energy: -72.429684 where: bonds (distance) C4'-P energy: -11.725 bonds (distance) P-C4' energy: -18.069 flat angles C4'-P-C4' energy: -17.574 flat angles P-C4'-P energy: -5.365 tors. eta vs tors. theta energy: -19.695 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 493 Temperature: 1.200000 Total energy: -170.579542 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -170.579542 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -170.635919 (E_RNA) where: Base-Base interactions energy: -105.637 where: short stacking energy: -51.288 Base-Backbone interact. energy: -0.985 local terms energy: -64.013926 where: bonds (distance) C4'-P energy: -13.385 bonds (distance) P-C4' energy: -10.546 flat angles C4'-P-C4' energy: -16.503 flat angles P-C4'-P energy: -11.573 tors. eta vs tors. theta energy: -12.007 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: 8 ===================================== Write number: 493 Temperature: 1.250000 Total energy: -175.856107 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -175.856107 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -175.907327 (E_RNA) where: Base-Base interactions energy: -119.829 where: short stacking energy: -57.924 Base-Backbone interact. energy: -0.161 local terms energy: -55.917119 where: bonds (distance) C4'-P energy: -8.052 bonds (distance) P-C4' energy: -15.091 flat angles C4'-P-C4' energy: -10.071 flat angles P-C4'-P energy: -9.928 tors. eta vs tors. theta energy: -12.775 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: 9, replica: 7 ===================================== Write number: 493 Temperature: 1.300000 Total energy: -153.517978 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -153.517978 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -153.836514 (E_RNA) where: Base-Base interactions energy: -91.757 where: short stacking energy: -45.340 Base-Backbone interact. energy: -0.177 local terms energy: -61.903277 where: bonds (distance) C4'-P energy: -15.040 bonds (distance) P-C4' energy: -12.832 flat angles C4'-P-C4' energy: -13.647 flat angles P-C4'-P energy: -11.888 tors. eta vs tors. theta energy: -8.497 Dist. restrs. and SS energy: 0.319 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 493 Temperature: 1.350000 Total energy: -153.557481 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -153.557481 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -153.755757 (E_RNA) where: Base-Base interactions energy: -93.563 where: short stacking energy: -43.771 Base-Backbone interact. energy: -0.073 local terms energy: -60.119305 where: bonds (distance) C4'-P energy: -14.123 bonds (distance) P-C4' energy: -15.437 flat angles C4'-P-C4' energy: -12.356 flat angles P-C4'-P energy: -10.513 tors. eta vs tors. theta energy: -7.691 Dist. restrs. and SS energy: 0.198 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 494 Temperature: 0.900000 Total energy: -248.868586 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -248.868586 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -249.388039 (E_RNA) where: Base-Base interactions energy: -165.031 where: short stacking energy: -68.336 Base-Backbone interact. energy: -0.280 local terms energy: -84.076517 where: bonds (distance) C4'-P energy: -18.966 bonds (distance) P-C4' energy: -14.901 flat angles C4'-P-C4' energy: -18.243 flat angles P-C4'-P energy: -9.666 tors. eta vs tors. theta energy: -22.301 Dist. restrs. and SS energy: 0.519 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 494 Temperature: 0.950000 Total energy: -236.814876 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -236.814876 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -237.183994 (E_RNA) where: Base-Base interactions energy: -152.490 where: short stacking energy: -70.469 Base-Backbone interact. energy: -1.166 local terms energy: -83.528462 where: bonds (distance) C4'-P energy: -16.577 bonds (distance) P-C4' energy: -18.122 flat angles C4'-P-C4' energy: -18.091 flat angles P-C4'-P energy: -11.352 tors. eta vs tors. theta energy: -19.387 Dist. restrs. and SS energy: 0.369 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 494 Temperature: 1.000000 Total energy: -234.565688 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -234.565688 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -235.008141 (E_RNA) where: Base-Base interactions energy: -161.898 where: short stacking energy: -54.698 Base-Backbone interact. energy: -0.385 local terms energy: -72.725432 where: bonds (distance) C4'-P energy: -18.440 bonds (distance) P-C4' energy: -11.073 flat angles C4'-P-C4' energy: -15.750 flat angles P-C4'-P energy: -10.279 tors. eta vs tors. theta energy: -17.184 Dist. restrs. and SS energy: 0.442 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 494 Temperature: 1.050000 Total energy: -221.720366 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -221.720366 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -222.132378 (E_RNA) where: Base-Base interactions energy: -148.259 where: short stacking energy: -68.796 Base-Backbone interact. energy: -0.018 local terms energy: -73.855450 where: bonds (distance) C4'-P energy: -13.679 bonds (distance) P-C4' energy: -16.406 flat angles C4'-P-C4' energy: -14.301 flat angles P-C4'-P energy: -10.393 tors. eta vs tors. theta energy: -19.076 Dist. restrs. and SS energy: 0.412 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 494 Temperature: 1.100000 Total energy: -223.322456 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -223.322456 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -223.621640 (E_RNA) where: Base-Base interactions energy: -151.404 where: short stacking energy: -67.841 Base-Backbone interact. energy: -0.058 local terms energy: -72.159317 where: bonds (distance) C4'-P energy: -12.521 bonds (distance) P-C4' energy: -15.709 flat angles C4'-P-C4' energy: -14.218 flat angles P-C4'-P energy: -9.214 tors. eta vs tors. theta energy: -20.498 Dist. restrs. and SS energy: 0.299 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 494 Temperature: 1.150000 Total energy: -166.720562 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -166.720562 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -166.843774 (E_RNA) where: Base-Base interactions energy: -103.876 where: short stacking energy: -49.540 Base-Backbone interact. energy: -0.463 local terms energy: -62.504207 where: bonds (distance) C4'-P energy: -13.111 bonds (distance) P-C4' energy: -17.466 flat angles C4'-P-C4' energy: -16.149 flat angles P-C4'-P energy: -6.761 tors. eta vs tors. theta energy: -9.017 Dist. restrs. and SS energy: 0.123 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 494 Temperature: 1.200000 Total energy: -184.108290 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -184.108290 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -184.108290 (E_RNA) where: Base-Base interactions energy: -117.206 where: short stacking energy: -56.181 Base-Backbone interact. energy: -0.253 local terms energy: -66.649364 where: bonds (distance) C4'-P energy: -13.666 bonds (distance) P-C4' energy: -15.504 flat angles C4'-P-C4' energy: -12.569 flat angles P-C4'-P energy: -9.247 tors. eta vs tors. theta energy: -15.663 Dist. restrs. and SS energy: 0.000 (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: 494 Temperature: 1.250000 Total energy: -167.444825 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -167.444825 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -167.468985 (E_RNA) where: Base-Base interactions energy: -102.143 where: short stacking energy: -44.041 Base-Backbone interact. energy: -0.074 local terms energy: -65.252039 where: bonds (distance) C4'-P energy: -15.306 bonds (distance) P-C4' energy: -12.639 flat angles C4'-P-C4' energy: -16.245 flat angles P-C4'-P energy: -12.632 tors. eta vs tors. theta energy: -8.431 Dist. restrs. and SS energy: 0.024 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 494 Temperature: 1.300000 Total energy: -166.686445 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -166.686445 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -166.729722 (E_RNA) where: Base-Base interactions energy: -109.307 where: short stacking energy: -53.238 Base-Backbone interact. energy: -0.662 local terms energy: -56.760464 where: bonds (distance) C4'-P energy: -10.941 bonds (distance) P-C4' energy: -15.280 flat angles C4'-P-C4' energy: -11.567 flat angles P-C4'-P energy: -10.187 tors. eta vs tors. theta energy: -8.785 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: 7 ===================================== Write number: 494 Temperature: 1.350000 Total energy: -153.570389 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -153.570389 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -153.975777 (E_RNA) where: Base-Base interactions energy: -103.586 where: short stacking energy: -51.077 Base-Backbone interact. energy: 1.391 local terms energy: -51.781155 where: bonds (distance) C4'-P energy: -6.160 bonds (distance) P-C4' energy: -15.997 flat angles C4'-P-C4' energy: -11.165 flat angles P-C4'-P energy: -7.119 tors. eta vs tors. theta energy: -11.340 Dist. restrs. and SS energy: 0.405 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 495 Temperature: 0.900000 Total energy: -239.253259 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -239.253259 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -239.421659 (E_RNA) where: Base-Base interactions energy: -159.997 where: short stacking energy: -74.973 Base-Backbone interact. energy: -1.879 local terms energy: -77.545640 where: bonds (distance) C4'-P energy: -12.044 bonds (distance) P-C4' energy: -15.588 flat angles C4'-P-C4' energy: -18.073 flat angles P-C4'-P energy: -11.520 tors. eta vs tors. theta energy: -20.321 Dist. restrs. and SS energy: 0.168 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 495 Temperature: 0.950000 Total energy: -239.756652 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -239.756652 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -240.096283 (E_RNA) where: Base-Base interactions energy: -160.205 where: short stacking energy: -69.187 Base-Backbone interact. energy: -0.091 local terms energy: -79.800425 where: bonds (distance) C4'-P energy: -16.610 bonds (distance) P-C4' energy: -14.514 flat angles C4'-P-C4' energy: -18.309 flat angles P-C4'-P energy: -6.990 tors. eta vs tors. theta energy: -23.379 Dist. restrs. and SS energy: 0.340 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 495 Temperature: 1.000000 Total energy: -229.693742 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -229.693742 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -230.236293 (E_RNA) where: Base-Base interactions energy: -156.752 where: short stacking energy: -65.612 Base-Backbone interact. energy: -0.001 local terms energy: -73.483263 where: bonds (distance) C4'-P energy: -16.694 bonds (distance) P-C4' energy: -11.452 flat angles C4'-P-C4' energy: -15.907 flat angles P-C4'-P energy: -9.091 tors. eta vs tors. theta energy: -20.340 Dist. restrs. and SS energy: 0.543 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 495 Temperature: 1.050000 Total energy: -226.605388 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -226.605388 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -226.674303 (E_RNA) where: Base-Base interactions energy: -149.271 where: short stacking energy: -58.214 Base-Backbone interact. energy: -0.731 local terms energy: -76.672630 where: bonds (distance) C4'-P energy: -15.062 bonds (distance) P-C4' energy: -16.628 flat angles C4'-P-C4' energy: -17.388 flat angles P-C4'-P energy: -10.319 tors. eta vs tors. theta energy: -17.275 Dist. restrs. and SS energy: 0.069 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 495 Temperature: 1.100000 Total energy: -224.788190 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -224.788190 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -225.192213 (E_RNA) where: Base-Base interactions energy: -150.918 where: short stacking energy: -68.047 Base-Backbone interact. energy: -0.338 local terms energy: -73.935867 where: bonds (distance) C4'-P energy: -13.261 bonds (distance) P-C4' energy: -17.974 flat angles C4'-P-C4' energy: -15.476 flat angles P-C4'-P energy: -6.742 tors. eta vs tors. theta energy: -20.482 Dist. restrs. and SS energy: 0.404 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 495 Temperature: 1.150000 Total energy: -173.311818 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -173.311818 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -173.346778 (E_RNA) where: Base-Base interactions energy: -110.861 where: short stacking energy: -55.190 Base-Backbone interact. energy: 1.089 local terms energy: -63.575623 where: bonds (distance) C4'-P energy: -14.763 bonds (distance) P-C4' energy: -11.598 flat angles C4'-P-C4' energy: -16.382 flat angles P-C4'-P energy: -7.667 tors. eta vs tors. theta energy: -13.166 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: 9 ===================================== Write number: 495 Temperature: 1.200000 Total energy: -164.444755 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -164.444755 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -164.522300 (E_RNA) where: Base-Base interactions energy: -101.234 where: short stacking energy: -47.532 Base-Backbone interact. energy: -0.018 local terms energy: -63.270382 where: bonds (distance) C4'-P energy: -14.552 bonds (distance) P-C4' energy: -11.933 flat angles C4'-P-C4' energy: -18.211 flat angles P-C4'-P energy: -6.669 tors. eta vs tors. theta energy: -11.905 Dist. restrs. and SS energy: 0.078 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 495 Temperature: 1.250000 Total energy: -161.003818 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -161.003818 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -161.017035 (E_RNA) where: Base-Base interactions energy: -97.285 where: short stacking energy: -46.090 Base-Backbone interact. energy: -0.319 local terms energy: -63.412986 where: bonds (distance) C4'-P energy: -11.302 bonds (distance) P-C4' energy: -17.061 flat angles C4'-P-C4' energy: -15.968 flat angles P-C4'-P energy: -10.502 tors. eta vs tors. theta energy: -8.580 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: 4 ===================================== Write number: 495 Temperature: 1.300000 Total energy: -154.697986 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -154.697986 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -155.001139 (E_RNA) where: Base-Base interactions energy: -98.001 where: short stacking energy: -41.620 Base-Backbone interact. energy: 2.980 local terms energy: -59.980081 where: bonds (distance) C4'-P energy: -10.922 bonds (distance) P-C4' energy: -16.055 flat angles C4'-P-C4' energy: -16.593 flat angles P-C4'-P energy: -4.695 tors. eta vs tors. theta energy: -11.716 Dist. restrs. and SS energy: 0.303 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 495 Temperature: 1.350000 Total energy: -156.796446 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -156.796446 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -156.802499 (E_RNA) where: Base-Base interactions energy: -103.063 where: short stacking energy: -43.682 Base-Backbone interact. energy: -0.330 local terms energy: -53.409123 where: bonds (distance) C4'-P energy: -11.291 bonds (distance) P-C4' energy: -11.160 flat angles C4'-P-C4' energy: -12.151 flat angles P-C4'-P energy: -9.317 tors. eta vs tors. theta energy: -9.491 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: 1, replica: 6 ===================================== Write number: 496 Temperature: 0.900000 Total energy: -248.543371 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -248.543371 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -249.110100 (E_RNA) where: Base-Base interactions energy: -162.349 where: short stacking energy: -66.157 Base-Backbone interact. energy: -1.281 local terms energy: -85.479574 where: bonds (distance) C4'-P energy: -18.212 bonds (distance) P-C4' energy: -15.116 flat angles C4'-P-C4' energy: -18.105 flat angles P-C4'-P energy: -11.331 tors. eta vs tors. theta energy: -22.715 Dist. restrs. and SS energy: 0.567 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 496 Temperature: 0.950000 Total energy: -223.835436 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -223.835436 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -223.849954 (E_RNA) where: Base-Base interactions energy: -141.433 where: short stacking energy: -67.340 Base-Backbone interact. energy: -0.025 local terms energy: -82.391300 where: bonds (distance) C4'-P energy: -15.881 bonds (distance) P-C4' energy: -17.885 flat angles C4'-P-C4' energy: -18.620 flat angles P-C4'-P energy: -12.295 tors. eta vs tors. theta energy: -17.711 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: 3, replica: 2 ===================================== Write number: 496 Temperature: 1.000000 Total energy: -239.428464 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -239.428464 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -239.670288 (E_RNA) where: Base-Base interactions energy: -163.904 where: short stacking energy: -69.666 Base-Backbone interact. energy: -0.632 local terms energy: -75.134012 where: bonds (distance) C4'-P energy: -10.538 bonds (distance) P-C4' energy: -16.239 flat angles C4'-P-C4' energy: -14.954 flat angles P-C4'-P energy: -12.038 tors. eta vs tors. theta energy: -21.365 Dist. restrs. and SS energy: 0.242 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 496 Temperature: 1.050000 Total energy: -224.029742 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -224.029742 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -224.634584 (E_RNA) where: Base-Base interactions energy: -154.260 where: short stacking energy: -64.022 Base-Backbone interact. energy: -0.062 local terms energy: -70.312909 where: bonds (distance) C4'-P energy: -15.230 bonds (distance) P-C4' energy: -11.254 flat angles C4'-P-C4' energy: -16.421 flat angles P-C4'-P energy: -8.303 tors. eta vs tors. theta energy: -19.104 Dist. restrs. and SS energy: 0.605 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 496 Temperature: 1.100000 Total energy: -214.470287 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -214.470287 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -214.801391 (E_RNA) where: Base-Base interactions energy: -141.376 where: short stacking energy: -59.384 Base-Backbone interact. energy: -0.301 local terms energy: -73.124229 where: bonds (distance) C4'-P energy: -14.189 bonds (distance) P-C4' energy: -15.785 flat angles C4'-P-C4' energy: -15.048 flat angles P-C4'-P energy: -9.684 tors. eta vs tors. theta energy: -18.419 Dist. restrs. and SS energy: 0.331 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 496 Temperature: 1.150000 Total energy: -172.030807 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -172.030807 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -172.084993 (E_RNA) where: Base-Base interactions energy: -103.323 where: short stacking energy: -48.284 Base-Backbone interact. energy: -0.904 local terms energy: -67.858049 where: bonds (distance) C4'-P energy: -12.557 bonds (distance) P-C4' energy: -15.576 flat angles C4'-P-C4' energy: -16.455 flat angles P-C4'-P energy: -11.654 tors. eta vs tors. theta energy: -11.615 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: 3 ===================================== Write number: 496 Temperature: 1.200000 Total energy: -168.009059 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -168.009059 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -168.033833 (E_RNA) where: Base-Base interactions energy: -100.002 where: short stacking energy: -50.876 Base-Backbone interact. energy: -0.115 local terms energy: -67.917032 where: bonds (distance) C4'-P energy: -16.613 bonds (distance) P-C4' energy: -12.103 flat angles C4'-P-C4' energy: -14.856 flat angles P-C4'-P energy: -9.643 tors. eta vs tors. theta energy: -14.702 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: 8, replica: 9 ===================================== Write number: 496 Temperature: 1.250000 Total energy: -166.501866 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -166.501866 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -166.530487 (E_RNA) where: Base-Base interactions energy: -102.476 where: short stacking energy: -51.350 Base-Backbone interact. energy: -0.833 local terms energy: -63.221758 where: bonds (distance) C4'-P energy: -13.039 bonds (distance) P-C4' energy: -13.340 flat angles C4'-P-C4' energy: -10.906 flat angles P-C4'-P energy: -12.411 tors. eta vs tors. theta energy: -13.526 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: 9, replica: 7 ===================================== Write number: 496 Temperature: 1.300000 Total energy: -153.998785 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -153.998785 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -154.011874 (E_RNA) where: Base-Base interactions energy: -97.082 where: short stacking energy: -43.176 Base-Backbone interact. energy: -0.697 local terms energy: -56.233277 where: bonds (distance) C4'-P energy: -8.184 bonds (distance) P-C4' energy: -16.297 flat angles C4'-P-C4' energy: -14.412 flat angles P-C4'-P energy: -7.382 tors. eta vs tors. theta energy: -9.958 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: 4 ===================================== Write number: 496 Temperature: 1.350000 Total energy: -145.090416 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -145.090416 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -145.128460 (E_RNA) where: Base-Base interactions energy: -93.237 where: short stacking energy: -35.463 Base-Backbone interact. energy: -0.580 local terms energy: -51.311499 where: bonds (distance) C4'-P energy: -7.431 bonds (distance) P-C4' energy: -14.108 flat angles C4'-P-C4' energy: -15.764 flat angles P-C4'-P energy: -9.769 tors. eta vs tors. theta energy: -4.238 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: 1, replica: 6 ===================================== Write number: 497 Temperature: 0.900000 Total energy: -250.479922 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -250.479922 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -251.261668 (E_RNA) where: Base-Base interactions energy: -170.443 where: short stacking energy: -73.578 Base-Backbone interact. energy: -0.078 local terms energy: -80.740735 where: bonds (distance) C4'-P energy: -16.123 bonds (distance) P-C4' energy: -17.278 flat angles C4'-P-C4' energy: -15.961 flat angles P-C4'-P energy: -10.535 tors. eta vs tors. theta energy: -20.843 Dist. restrs. and SS energy: 0.782 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 497 Temperature: 0.950000 Total energy: -229.517469 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -229.517469 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -229.640622 (E_RNA) where: Base-Base interactions energy: -156.980 where: short stacking energy: -67.129 Base-Backbone interact. energy: -0.012 local terms energy: -72.648189 where: bonds (distance) C4'-P energy: -11.124 bonds (distance) P-C4' energy: -14.077 flat angles C4'-P-C4' energy: -15.386 flat angles P-C4'-P energy: -12.079 tors. eta vs tors. theta energy: -19.981 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: 3, replica: 2 ===================================== Write number: 497 Temperature: 1.000000 Total energy: -210.619186 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -210.619186 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -210.771903 (E_RNA) where: Base-Base interactions energy: -129.756 where: short stacking energy: -70.244 Base-Backbone interact. energy: -0.217 local terms energy: -80.799248 where: bonds (distance) C4'-P energy: -12.817 bonds (distance) P-C4' energy: -19.284 flat angles C4'-P-C4' energy: -17.984 flat angles P-C4'-P energy: -13.015 tors. eta vs tors. theta energy: -17.700 Dist. restrs. and SS energy: 0.153 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 497 Temperature: 1.050000 Total energy: -234.543968 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -234.543968 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -234.609476 (E_RNA) where: Base-Base interactions energy: -152.088 where: short stacking energy: -72.222 Base-Backbone interact. energy: -0.061 local terms energy: -82.459837 where: bonds (distance) C4'-P energy: -15.331 bonds (distance) P-C4' energy: -16.392 flat angles C4'-P-C4' energy: -16.735 flat angles P-C4'-P energy: -12.491 tors. eta vs tors. theta energy: -21.510 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: 5, replica: 1 ===================================== Write number: 497 Temperature: 1.100000 Total energy: -224.235211 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -224.235211 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -224.539555 (E_RNA) where: Base-Base interactions energy: -153.658 where: short stacking energy: -72.343 Base-Backbone interact. energy: 1.542 local terms energy: -72.423812 where: bonds (distance) C4'-P energy: -10.863 bonds (distance) P-C4' energy: -15.121 flat angles C4'-P-C4' energy: -16.929 flat angles P-C4'-P energy: -12.138 tors. eta vs tors. theta energy: -17.373 Dist. restrs. and SS energy: 0.304 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 497 Temperature: 1.150000 Total energy: -176.066932 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -176.066932 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -176.313871 (E_RNA) where: Base-Base interactions energy: -110.889 where: short stacking energy: -58.255 Base-Backbone interact. energy: -0.078 local terms energy: -65.346994 where: bonds (distance) C4'-P energy: -14.184 bonds (distance) P-C4' energy: -14.450 flat angles C4'-P-C4' energy: -14.261 flat angles P-C4'-P energy: -10.405 tors. eta vs tors. theta energy: -12.048 Dist. restrs. and SS energy: 0.247 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 497 Temperature: 1.200000 Total energy: -176.335396 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -176.335396 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -176.752815 (E_RNA) where: Base-Base interactions energy: -116.800 where: short stacking energy: -57.389 Base-Backbone interact. energy: -0.121 local terms energy: -59.831994 where: bonds (distance) C4'-P energy: -9.286 bonds (distance) P-C4' energy: -14.671 flat angles C4'-P-C4' energy: -13.844 flat angles P-C4'-P energy: -12.037 tors. eta vs tors. theta energy: -9.994 Dist. restrs. and SS energy: 0.417 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 497 Temperature: 1.250000 Total energy: -170.045563 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -170.045563 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -170.120883 (E_RNA) where: Base-Base interactions energy: -98.273 where: short stacking energy: -42.635 Base-Backbone interact. energy: -1.046 local terms energy: -70.801844 where: bonds (distance) C4'-P energy: -17.094 bonds (distance) P-C4' energy: -15.459 flat angles C4'-P-C4' energy: -13.413 flat angles P-C4'-P energy: -11.656 tors. eta vs tors. theta energy: -13.180 Dist. restrs. and SS energy: 0.075 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 497 Temperature: 1.300000 Total energy: -161.761959 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -161.761959 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -161.793343 (E_RNA) where: Base-Base interactions energy: -106.602 where: short stacking energy: -49.676 Base-Backbone interact. energy: 1.482 local terms energy: -56.673283 where: bonds (distance) C4'-P energy: -10.127 bonds (distance) P-C4' energy: -12.637 flat angles C4'-P-C4' energy: -13.682 flat angles P-C4'-P energy: -8.944 tors. eta vs tors. theta energy: -11.283 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: 497 Temperature: 1.350000 Total energy: -147.750034 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -147.750034 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -147.828140 (E_RNA) where: Base-Base interactions energy: -97.061 where: short stacking energy: -37.256 Base-Backbone interact. energy: -0.573 local terms energy: -50.194780 where: bonds (distance) C4'-P energy: -16.159 bonds (distance) P-C4' energy: -11.327 flat angles C4'-P-C4' energy: -11.487 flat angles P-C4'-P energy: -6.541 tors. eta vs tors. theta energy: -4.680 Dist. restrs. and SS energy: 0.078 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 498 Temperature: 0.900000 Total energy: -248.598671 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -248.598671 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -248.776529 (E_RNA) where: Base-Base interactions energy: -167.513 where: short stacking energy: -69.292 Base-Backbone interact. energy: -0.617 local terms energy: -80.646271 where: bonds (distance) C4'-P energy: -18.271 bonds (distance) P-C4' energy: -14.197 flat angles C4'-P-C4' energy: -14.827 flat angles P-C4'-P energy: -13.173 tors. eta vs tors. theta energy: -20.179 Dist. restrs. and SS energy: 0.178 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 498 Temperature: 0.950000 Total energy: -236.999309 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -236.999309 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -237.363338 (E_RNA) where: Base-Base interactions energy: -157.468 where: short stacking energy: -68.537 Base-Backbone interact. energy: -1.096 local terms energy: -78.799562 where: bonds (distance) C4'-P energy: -18.191 bonds (distance) P-C4' energy: -11.252 flat angles C4'-P-C4' energy: -19.710 flat angles P-C4'-P energy: -8.230 tors. eta vs tors. theta energy: -21.418 Dist. restrs. and SS energy: 0.364 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 498 Temperature: 1.000000 Total energy: -236.101998 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -236.101998 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -236.129609 (E_RNA) where: Base-Base interactions energy: -155.005 where: short stacking energy: -63.318 Base-Backbone interact. energy: -0.002 local terms energy: -81.123001 where: bonds (distance) C4'-P energy: -17.083 bonds (distance) P-C4' energy: -13.986 flat angles C4'-P-C4' energy: -18.326 flat angles P-C4'-P energy: -9.675 tors. eta vs tors. theta energy: -22.053 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: 4, replica: 2 ===================================== Write number: 498 Temperature: 1.050000 Total energy: -209.884356 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -209.884356 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -209.970637 (E_RNA) where: Base-Base interactions energy: -134.634 where: short stacking energy: -63.783 Base-Backbone interact. energy: -0.102 local terms energy: -75.234830 where: bonds (distance) C4'-P energy: -14.767 bonds (distance) P-C4' energy: -15.897 flat angles C4'-P-C4' energy: -14.127 flat angles P-C4'-P energy: -12.213 tors. eta vs tors. theta energy: -18.230 Dist. restrs. and SS energy: 0.086 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 498 Temperature: 1.100000 Total energy: -212.989396 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -212.989396 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -213.303335 (E_RNA) where: Base-Base interactions energy: -145.404 where: short stacking energy: -56.650 Base-Backbone interact. energy: -0.002 local terms energy: -67.896969 where: bonds (distance) C4'-P energy: -12.495 bonds (distance) P-C4' energy: -11.405 flat angles C4'-P-C4' energy: -15.615 flat angles P-C4'-P energy: -8.707 tors. eta vs tors. theta energy: -19.676 Dist. restrs. and SS energy: 0.314 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 498 Temperature: 1.150000 Total energy: -210.590322 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -210.590322 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -210.625894 (E_RNA) where: Base-Base interactions energy: -143.756 where: short stacking energy: -65.086 Base-Backbone interact. energy: -0.067 local terms energy: -66.803240 where: bonds (distance) C4'-P energy: -6.776 bonds (distance) P-C4' energy: -15.138 flat angles C4'-P-C4' energy: -17.400 flat angles P-C4'-P energy: -7.365 tors. eta vs tors. theta energy: -20.125 Dist. restrs. and SS energy: 0.036 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 498 Temperature: 1.200000 Total energy: -212.729983 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -212.729983 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -213.193420 (E_RNA) where: Base-Base interactions energy: -136.726 where: short stacking energy: -60.992 Base-Backbone interact. energy: 0.466 local terms energy: -76.933965 where: bonds (distance) C4'-P energy: -16.353 bonds (distance) P-C4' energy: -17.107 flat angles C4'-P-C4' energy: -15.228 flat angles P-C4'-P energy: -11.999 tors. eta vs tors. theta energy: -16.246 Dist. restrs. and SS energy: 0.463 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 498 Temperature: 1.250000 Total energy: -189.598703 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -189.598703 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -189.773297 (E_RNA) where: Base-Base interactions energy: -122.999 where: short stacking energy: -56.691 Base-Backbone interact. energy: -1.307 local terms energy: -65.467719 where: bonds (distance) C4'-P energy: -12.794 bonds (distance) P-C4' energy: -14.380 flat angles C4'-P-C4' energy: -14.246 flat angles P-C4'-P energy: -9.151 tors. eta vs tors. theta energy: -14.897 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: 9 ===================================== Write number: 498 Temperature: 1.300000 Total energy: -164.981273 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -164.981273 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -165.416291 (E_RNA) where: Base-Base interactions energy: -104.647 where: short stacking energy: -45.474 Base-Backbone interact. energy: -0.022 local terms energy: -60.747810 where: bonds (distance) C4'-P energy: -15.583 bonds (distance) P-C4' energy: -15.331 flat angles C4'-P-C4' energy: -13.675 flat angles P-C4'-P energy: -8.528 tors. eta vs tors. theta energy: -7.630 Dist. restrs. and SS energy: 0.435 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 498 Temperature: 1.350000 Total energy: -141.978557 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -141.978557 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -141.994463 (E_RNA) where: Base-Base interactions energy: -90.436 where: short stacking energy: -33.433 Base-Backbone interact. energy: 0.234 local terms energy: -51.792882 where: bonds (distance) C4'-P energy: -13.242 bonds (distance) P-C4' energy: -9.275 flat angles C4'-P-C4' energy: -11.897 flat angles P-C4'-P energy: -8.557 tors. eta vs tors. theta energy: -8.822 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: 6 ===================================== Write number: 499 Temperature: 0.900000 Total energy: -243.827116 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -243.827116 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -244.071715 (E_RNA) where: Base-Base interactions energy: -158.402 where: short stacking energy: -76.406 Base-Backbone interact. energy: -1.472 local terms energy: -84.197961 where: bonds (distance) C4'-P energy: -16.125 bonds (distance) P-C4' energy: -15.877 flat angles C4'-P-C4' energy: -15.784 flat angles P-C4'-P energy: -12.144 tors. eta vs tors. theta energy: -24.268 Dist. restrs. and SS energy: 0.245 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 499 Temperature: 0.950000 Total energy: -232.622559 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -232.622559 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -232.894266 (E_RNA) where: Base-Base interactions energy: -154.145 where: short stacking energy: -70.308 Base-Backbone interact. energy: -0.244 local terms energy: -78.504658 where: bonds (distance) C4'-P energy: -15.027 bonds (distance) P-C4' energy: -17.569 flat angles C4'-P-C4' energy: -15.841 flat angles P-C4'-P energy: -11.090 tors. eta vs tors. theta energy: -18.976 Dist. restrs. and SS energy: 0.272 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 499 Temperature: 1.000000 Total energy: -241.089606 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -241.089606 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -241.347859 (E_RNA) where: Base-Base interactions energy: -164.846 where: short stacking energy: -76.866 Base-Backbone interact. energy: -0.074 local terms energy: -76.427837 where: bonds (distance) C4'-P energy: -13.961 bonds (distance) P-C4' energy: -11.194 flat angles C4'-P-C4' energy: -16.005 flat angles P-C4'-P energy: -13.917 tors. eta vs tors. theta energy: -21.351 Dist. restrs. and SS energy: 0.258 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 499 Temperature: 1.050000 Total energy: -215.857366 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -215.857366 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -216.186069 (E_RNA) where: Base-Base interactions energy: -144.395 where: short stacking energy: -56.823 Base-Backbone interact. energy: -0.119 local terms energy: -71.673051 where: bonds (distance) C4'-P energy: -14.450 bonds (distance) P-C4' energy: -14.729 flat angles C4'-P-C4' energy: -16.933 flat angles P-C4'-P energy: -10.719 tors. eta vs tors. theta energy: -14.842 Dist. restrs. and SS energy: 0.329 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 499 Temperature: 1.100000 Total energy: -205.799589 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -205.799589 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -205.902462 (E_RNA) where: Base-Base interactions energy: -131.391 where: short stacking energy: -71.554 Base-Backbone interact. energy: -0.121 local terms energy: -74.391081 where: bonds (distance) C4'-P energy: -17.732 bonds (distance) P-C4' energy: -16.080 flat angles C4'-P-C4' energy: -14.784 flat angles P-C4'-P energy: -8.484 tors. eta vs tors. theta energy: -17.311 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: 8 ===================================== Write number: 499 Temperature: 1.150000 Total energy: -207.729341 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -207.729341 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -208.212428 (E_RNA) where: Base-Base interactions energy: -141.863 where: short stacking energy: -60.550 Base-Backbone interact. energy: -0.255 local terms energy: -66.095235 where: bonds (distance) C4'-P energy: -10.744 bonds (distance) P-C4' energy: -13.732 flat angles C4'-P-C4' energy: -15.243 flat angles P-C4'-P energy: -9.874 tors. eta vs tors. theta energy: -16.502 Dist. restrs. and SS energy: 0.483 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 499 Temperature: 1.200000 Total energy: -198.275141 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -198.275141 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -198.293308 (E_RNA) where: Base-Base interactions energy: -127.536 where: short stacking energy: -58.287 Base-Backbone interact. energy: -0.356 local terms energy: -70.401479 where: bonds (distance) C4'-P energy: -14.750 bonds (distance) P-C4' energy: -14.014 flat angles C4'-P-C4' energy: -15.262 flat angles P-C4'-P energy: -13.063 tors. eta vs tors. theta energy: -13.312 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: 7 ===================================== Write number: 499 Temperature: 1.250000 Total energy: -186.713419 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -186.713419 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -186.870049 (E_RNA) where: Base-Base interactions energy: -117.914 where: short stacking energy: -64.068 Base-Backbone interact. energy: -0.248 local terms energy: -68.707733 where: bonds (distance) C4'-P energy: -13.741 bonds (distance) P-C4' energy: -16.281 flat angles C4'-P-C4' energy: -11.115 flat angles P-C4'-P energy: -9.659 tors. eta vs tors. theta energy: -17.912 Dist. restrs. and SS energy: 0.157 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 499 Temperature: 1.300000 Total energy: -172.565910 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -172.565910 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -172.694175 (E_RNA) where: Base-Base interactions energy: -108.229 where: short stacking energy: -50.853 Base-Backbone interact. energy: -0.071 local terms energy: -64.393770 where: bonds (distance) C4'-P energy: -14.818 bonds (distance) P-C4' energy: -10.759 flat angles C4'-P-C4' energy: -13.787 flat angles P-C4'-P energy: -11.990 tors. eta vs tors. theta energy: -13.041 Dist. restrs. and SS energy: 0.128 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 499 Temperature: 1.350000 Total energy: -153.644205 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -153.644205 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -153.792541 (E_RNA) where: Base-Base interactions energy: -93.545 where: short stacking energy: -44.282 Base-Backbone interact. energy: -0.019 local terms energy: -60.228834 where: bonds (distance) C4'-P energy: -6.880 bonds (distance) P-C4' energy: -13.713 flat angles C4'-P-C4' energy: -15.273 flat angles P-C4'-P energy: -9.463 tors. eta vs tors. theta energy: -14.900 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) out arg RESULTS//1/hsa-miR-34a-5p-d22b7feb_01 DONE DONE